----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:48:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.818338960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.728563669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.072258279999998 Atomic positions (fractional): *1 O 0.29499565951048 0.97299906468268 0.65749276141167 15.999 2 O 0.70500434048952 0.47299906468268 0.34250723858833 15.999 3 O 0.79499565951048 0.52700093531732 0.84250723858833 15.999 4 O 0.20500434048952 0.02700093531732 0.15749276141167 15.999 5 O 0.70500434048952 0.02700093531732 0.34250723858833 15.999 6 O 0.29499565951048 0.52700093531732 0.65749276141167 15.999 7 O 0.20500434048952 0.47299906468268 0.15749276141167 15.999 8 O 0.79499565951048 0.97299906468268 0.84250723858833 15.999 *9 O 0.96779715465605 0.25000000000000 0.41728578844223 15.999 10 O 0.03220284534395 0.75000000000000 0.58271421155778 15.999 11 O 0.46779715465605 0.25000000000000 0.08271421155778 15.999 12 O 0.53220284534395 0.75000000000000 0.91728578844222 15.999 *13 O 0.80036881165512 0.75000000000000 0.06097177076433 15.999 14 O 0.19963118834488 0.25000000000000 0.93902822923567 15.999 15 O 0.30036881165512 0.75000000000000 0.43902822923567 15.999 16 O 0.69963118834488 0.25000000000000 0.56097177076433 15.999 *17 P 0.76869193284482 0.25000000000000 0.41549932146005 30.974 18 P 0.23130806715518 0.75000000000000 0.58450067853995 30.974 19 P 0.26869193284482 0.25000000000000 0.08450067853995 30.974 20 P 0.73130806715518 0.75000000000000 0.91549932146005 30.974 *21 Rb 0.15561792234495 0.75000000000000 0.91328543749639 85.468 22 Rb 0.34438207765505 0.25000000000000 0.41328543749639 85.468 23 Rb 0.84438207765505 0.25000000000000 0.08671456250362 85.468 24 Rb 0.65561792234495 0.75000000000000 0.58671456250361 85.468 *25 Ba 0.50456367416095 0.25000000000000 0.80724650953017 137.327 26 Ba 0.00456367416095 0.25000000000000 0.69275349046983 137.327 27 Ba 0.99543632583905 0.75000000000000 0.30724650953017 137.327 28 Ba 0.49543632583905 0.75000000000000 0.19275349046983 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.818338960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.728563669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.072258279999998 Atomic positions (fractional): *1 O 0.29499565951048 0.97299906468268 0.65749276141167 15.999 > 1 2 O 0.70500434048952 0.47299906468268 0.34250723858833 15.999 > 2 3 O 0.79499565951048 0.52700093531732 0.84250723858833 15.999 > 3 4 O 0.20500434048952 0.02700093531732 0.15749276141167 15.999 > 4 5 O 0.70500434048952 0.02700093531732 0.34250723858833 15.999 > 5 6 O 0.29499565951048 0.52700093531732 0.65749276141167 15.999 > 6 7 O 0.20500434048952 0.47299906468268 0.15749276141167 15.999 > 7 8 O 0.79499565951048 0.97299906468268 0.84250723858833 15.999 > 8 *9 O 0.96779715465605 0.25000000000000 0.41728578844223 15.999 > 9 10 O 0.03220284534395 0.75000000000000 0.58271421155778 15.999 > 10 11 O 0.46779715465605 0.25000000000000 0.08271421155778 15.999 > 11 12 O 0.53220284534395 0.75000000000000 0.91728578844222 15.999 > 12 *13 O 0.80036881165512 0.75000000000000 0.06097177076433 15.999 > 13 14 O 0.19963118834488 0.25000000000000 0.93902822923567 15.999 > 14 15 O 0.30036881165512 0.75000000000000 0.43902822923567 15.999 > 15 16 O 0.69963118834488 0.25000000000000 0.56097177076433 15.999 > 16 *17 P 0.76869193284482 0.25000000000000 0.41549932146005 30.974 > 17 18 P 0.23130806715518 0.75000000000000 0.58450067853995 30.974 > 18 19 P 0.26869193284482 0.25000000000000 0.08450067853995 30.974 > 19 20 P 0.73130806715518 0.75000000000000 0.91549932146005 30.974 > 20 *21 Rb 0.15561792234495 0.75000000000000 0.91328543749639 85.468 > 21 22 Rb 0.34438207765505 0.25000000000000 0.41328543749639 85.468 > 22 23 Rb 0.84438207765505 0.25000000000000 0.08671456250362 85.468 > 23 24 Rb 0.65561792234495 0.75000000000000 0.58671456250361 85.468 > 24 *25 Ba 0.50456367416095 0.25000000000000 0.80724650953017 137.327 > 25 26 Ba 0.00456367416095 0.25000000000000 0.69275349046983 137.327 > 26 27 Ba 0.99543632583905 0.75000000000000 0.30724650953017 137.327 > 27 28 Ba 0.49543632583905 0.75000000000000 0.19275349046983 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.636677920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.457127339999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.072258279999998 Atomic positions (fractional): *1 O 0.14749782975524 0.48649953234134 0.65749276141167 15.999 > 1 2 O 0.64749782975524 0.48649953234134 0.65749276141167 15.999 > 1 3 O 0.14749782975524 0.98649953234134 0.65749276141167 15.999 > 1 4 O 0.64749782975524 0.98649953234134 0.65749276141167 15.999 > 1 5 O 0.35250217024476 0.23649953234134 0.34250723858833 15.999 > 2 6 O 0.85250217024476 0.23649953234134 0.34250723858833 15.999 > 2 7 O 0.35250217024476 0.73649953234134 0.34250723858833 15.999 > 2 8 O 0.85250217024476 0.73649953234134 0.34250723858833 15.999 > 2 9 O 0.39749782975524 0.26350046765866 0.84250723858833 15.999 > 3 10 O 0.89749782975524 0.26350046765866 0.84250723858833 15.999 > 3 11 O 0.39749782975524 0.76350046765866 0.84250723858833 15.999 > 3 12 O 0.89749782975524 0.76350046765866 0.84250723858833 15.999 > 3 13 O 0.10250217024476 0.01350046765866 0.15749276141167 15.999 > 4 14 O 0.60250217024476 0.01350046765866 0.15749276141167 15.999 > 4 15 O 0.10250217024476 0.51350046765866 0.15749276141167 15.999 > 4 16 O 0.60250217024476 0.51350046765866 0.15749276141167 15.999 > 4 17 O 0.35250217024476 0.01350046765866 0.34250723858833 15.999 > 5 18 O 0.85250217024476 0.01350046765866 0.34250723858833 15.999 > 5 19 O 0.35250217024476 0.51350046765866 0.34250723858833 15.999 > 5 20 O 0.85250217024476 0.51350046765866 0.34250723858833 15.999 > 5 21 O 0.14749782975524 0.26350046765866 0.65749276141167 15.999 > 6 22 O 0.64749782975524 0.26350046765866 0.65749276141167 15.999 > 6 23 O 0.14749782975524 0.76350046765866 0.65749276141167 15.999 > 6 24 O 0.64749782975524 0.76350046765866 0.65749276141167 15.999 > 6 25 O 0.10250217024476 0.23649953234134 0.15749276141167 15.999 > 7 26 O 0.60250217024476 0.23649953234134 0.15749276141167 15.999 > 7 27 O 0.10250217024476 0.73649953234134 0.15749276141167 15.999 > 7 28 O 0.60250217024476 0.73649953234134 0.15749276141167 15.999 > 7 29 O 0.39749782975524 0.48649953234134 0.84250723858833 15.999 > 8 30 O 0.89749782975524 0.48649953234134 0.84250723858833 15.999 > 8 31 O 0.39749782975524 0.98649953234134 0.84250723858833 15.999 > 8 32 O 0.89749782975524 0.98649953234134 0.84250723858833 15.999 > 8 *33 O 0.48389857732802 0.12500000000000 0.41728578844223 15.999 > 9 34 O 0.98389857732802 0.12500000000000 0.41728578844223 15.999 > 9 35 O 0.48389857732802 0.62500000000000 0.41728578844223 15.999 > 9 36 O 0.98389857732802 0.62500000000000 0.41728578844223 15.999 > 9 37 O 0.01610142267198 0.37500000000000 0.58271421155778 15.999 > 10 38 O 0.51610142267198 0.37500000000000 0.58271421155778 15.999 > 10 39 O 0.01610142267198 0.87500000000000 0.58271421155778 15.999 > 10 40 O 0.51610142267198 0.87500000000000 0.58271421155778 15.999 > 10 41 O 0.23389857732802 0.12500000000000 0.08271421155778 15.999 > 11 42 O 0.73389857732802 0.12500000000000 0.08271421155778 15.999 > 11 43 O 0.23389857732802 0.62500000000000 0.08271421155778 15.999 > 11 44 O 0.73389857732802 0.62500000000000 0.08271421155778 15.999 > 11 45 O 0.26610142267198 0.37500000000000 0.91728578844222 15.999 > 12 46 O 0.76610142267198 0.37500000000000 0.91728578844222 15.999 > 12 47 O 0.26610142267198 0.87500000000000 0.91728578844222 15.999 > 12 48 O 0.76610142267198 0.87500000000000 0.91728578844222 15.999 > 12 *49 O 0.40018440582756 0.37500000000000 0.06097177076433 15.999 > 13 50 O 0.90018440582756 0.37500000000000 0.06097177076433 15.999 > 13 51 O 0.40018440582756 0.87500000000000 0.06097177076433 15.999 > 13 52 O 0.90018440582756 0.87500000000000 0.06097177076433 15.999 > 13 53 O 0.09981559417244 0.12500000000000 0.93902822923567 15.999 > 14 54 O 0.59981559417244 0.12500000000000 0.93902822923567 15.999 > 14 55 O 0.09981559417244 0.62500000000000 0.93902822923567 15.999 > 14 56 O 0.59981559417244 0.62500000000000 0.93902822923567 15.999 > 14 57 O 0.15018440582756 0.37500000000000 0.43902822923567 15.999 > 15 58 O 0.65018440582756 0.37500000000000 0.43902822923567 15.999 > 15 59 O 0.15018440582756 0.87500000000000 0.43902822923567 15.999 > 15 60 O 0.65018440582756 0.87500000000000 0.43902822923567 15.999 > 15 61 O 0.34981559417244 0.12500000000000 0.56097177076433 15.999 > 16 62 O 0.84981559417244 0.12500000000000 0.56097177076433 15.999 > 16 63 O 0.34981559417244 0.62500000000000 0.56097177076433 15.999 > 16 64 O 0.84981559417244 0.62500000000000 0.56097177076433 15.999 > 16 *65 P 0.38434596642241 0.12500000000000 0.41549932146005 30.974 > 17 66 P 0.88434596642241 0.12500000000000 0.41549932146005 30.974 > 17 67 P 0.38434596642241 0.62500000000000 0.41549932146005 30.974 > 17 68 P 0.88434596642241 0.62500000000000 0.41549932146005 30.974 > 17 69 P 0.11565403357759 0.37500000000000 0.58450067853995 30.974 > 18 70 P 0.61565403357759 0.37500000000000 0.58450067853995 30.974 > 18 71 P 0.11565403357759 0.87500000000000 0.58450067853995 30.974 > 18 72 P 0.61565403357759 0.87500000000000 0.58450067853995 30.974 > 18 73 P 0.13434596642241 0.12500000000000 0.08450067853995 30.974 > 19 74 P 0.63434596642241 0.12500000000000 0.08450067853995 30.974 > 19 75 P 0.13434596642241 0.62500000000000 0.08450067853995 30.974 > 19 76 P 0.63434596642241 0.62500000000000 0.08450067853995 30.974 > 19 77 P 0.36565403357759 0.37500000000000 0.91549932146005 30.974 > 20 78 P 0.86565403357759 0.37500000000000 0.91549932146005 30.974 > 20 79 P 0.36565403357759 0.87500000000000 0.91549932146005 30.974 > 20 80 P 0.86565403357759 0.87500000000000 0.91549932146005 30.974 > 20 *81 Rb 0.07780896117248 0.37500000000000 0.91328543749639 85.468 > 21 82 Rb 0.57780896117248 0.37500000000000 0.91328543749639 85.468 > 21 83 Rb 0.07780896117248 0.87500000000000 0.91328543749639 85.468 > 21 84 Rb 0.57780896117248 0.87500000000000 0.91328543749639 85.468 > 21 85 Rb 0.17219103882752 0.12500000000000 0.41328543749639 85.468 > 22 86 Rb 0.67219103882752 0.12500000000000 0.41328543749639 85.468 > 22 87 Rb 0.17219103882752 0.62500000000000 0.41328543749639 85.468 > 22 88 Rb 0.67219103882752 0.62500000000000 0.41328543749639 85.468 > 22 89 Rb 0.42219103882752 0.12500000000000 0.08671456250362 85.468 > 23 90 Rb 0.92219103882752 0.12500000000000 0.08671456250362 85.468 > 23 91 Rb 0.42219103882752 0.62500000000000 0.08671456250362 85.468 > 23 92 Rb 0.92219103882752 0.62500000000000 0.08671456250362 85.468 > 23 93 Rb 0.32780896117248 0.37500000000000 0.58671456250361 85.468 > 24 94 Rb 0.82780896117248 0.37500000000000 0.58671456250361 85.468 > 24 95 Rb 0.32780896117248 0.87500000000000 0.58671456250361 85.468 > 24 96 Rb 0.82780896117248 0.87500000000000 0.58671456250361 85.468 > 24 *97 Ba 0.25228183708048 0.12500000000000 0.80724650953017 137.327 > 25 98 Ba 0.75228183708048 0.12500000000000 0.80724650953017 137.327 > 25 99 Ba 0.25228183708048 0.62500000000000 0.80724650953017 137.327 > 25 100 Ba 0.75228183708048 0.62500000000000 0.80724650953017 137.327 > 25 101 Ba 0.00228183708048 0.12500000000000 0.69275349046983 137.327 > 26 102 Ba 0.50228183708048 0.12500000000000 0.69275349046983 137.327 > 26 103 Ba 0.00228183708048 0.62500000000000 0.69275349046983 137.327 > 26 104 Ba 0.50228183708048 0.62500000000000 0.69275349046983 137.327 > 26 105 Ba 0.49771816291952 0.37500000000000 0.30724650953017 137.327 > 27 106 Ba 0.99771816291952 0.37500000000000 0.30724650953017 137.327 > 27 107 Ba 0.49771816291952 0.87500000000000 0.30724650953017 137.327 > 27 108 Ba 0.99771816291952 0.87500000000000 0.30724650953017 137.327 > 27 109 Ba 0.24771816291952 0.37500000000000 0.19275349046983 137.327 > 28 110 Ba 0.74771816291952 0.37500000000000 0.19275349046983 137.327 > 28 111 Ba 0.24771816291952 0.87500000000000 0.19275349046983 137.327 > 28 112 Ba 0.74771816291952 0.87500000000000 0.19275349046983 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9820651 0.0000000 0.0000000 0.0000000 3.0199343 0.0000000 0.0000000 0.0000000 3.0030476 -------------------------- Born effective charges -------------------------- 1 O -1.5843198 -0.2602818 -0.2289799 -0.3024664 -2.2613436 -0.5811026 -0.2409328 -0.5730546 -1.6257502 2 O -1.5843198 0.2602818 -0.2289799 0.3024664 -2.2613436 0.5811026 -0.2409328 0.5730546 -1.6257502 3 O -1.5843198 0.2602818 0.2289799 0.3024664 -2.2613436 -0.5811026 0.2409328 -0.5730546 -1.6257502 4 O -1.5843198 -0.2602818 0.2289799 -0.3024664 -2.2613436 0.5811026 0.2409328 0.5730546 -1.6257502 5 O -1.5843198 -0.2602818 -0.2289799 -0.3024664 -2.2613436 -0.5811026 -0.2409328 -0.5730546 -1.6257502 6 O -1.5843198 0.2602818 -0.2289799 0.3024664 -2.2613436 0.5811026 -0.2409328 0.5730546 -1.6257502 7 O -1.5843198 0.2602818 0.2289799 0.3024664 -2.2613436 -0.5811026 0.2409328 -0.5730546 -1.6257502 8 O -1.5843198 -0.2602818 0.2289799 -0.3024664 -2.2613436 0.5811026 0.2409328 0.5730546 -1.6257502 9 O -2.2090303 0.0000000 -0.0843519 0.0000000 -1.4731878 0.0000000 -0.1295437 0.0000000 -1.5189193 10 O -2.2090303 0.0000000 -0.0843519 0.0000000 -1.4731878 0.0000000 -0.1295437 0.0000000 -1.5189193 11 O -2.2090303 0.0000000 0.0843519 0.0000000 -1.4731878 0.0000000 0.1295437 0.0000000 -1.5189193 12 O -2.2090303 0.0000000 0.0843519 0.0000000 -1.4731878 0.0000000 0.1295437 0.0000000 -1.5189193 13 O -1.5871544 0.0000000 -0.2940083 0.0000000 -1.3347806 0.0000000 -0.2864978 0.0000000 -2.4685252 14 O -1.5871544 0.0000000 -0.2940083 0.0000000 -1.3347806 0.0000000 -0.2864978 0.0000000 -2.4685252 15 O -1.5871544 0.0000000 0.2940083 0.0000000 -1.3347806 0.0000000 0.2864978 0.0000000 -2.4685252 16 O -1.5871544 0.0000000 0.2940083 0.0000000 -1.3347806 0.0000000 0.2864978 0.0000000 -2.4685252 17 P 2.8917209 0.0000000 0.0224838 0.0000000 3.3528637 0.0000000 0.0876140 0.0000000 3.2299668 18 P 2.8917209 0.0000000 0.0224838 0.0000000 3.3528637 0.0000000 0.0876140 0.0000000 3.2299668 19 P 2.8917209 0.0000000 -0.0224838 0.0000000 3.3528637 0.0000000 -0.0876140 0.0000000 3.2299668 20 P 2.8917209 0.0000000 -0.0224838 0.0000000 3.3528637 0.0000000 -0.0876140 0.0000000 3.2299668 21 Rb 1.2851330 0.0000000 0.0160847 0.0000000 1.2750569 0.0000000 -0.0254537 0.0000000 1.2434093 22 Rb 1.2851330 0.0000000 -0.0160847 0.0000000 1.2750569 0.0000000 0.0254537 0.0000000 1.2434093 23 Rb 1.2851330 0.0000000 0.0160847 0.0000000 1.2750569 0.0000000 -0.0254537 0.0000000 1.2434093 24 Rb 1.2851330 0.0000000 -0.0160847 0.0000000 1.2750569 0.0000000 0.0254537 0.0000000 1.2434093 25 Ba 2.7879704 0.0000000 0.0120973 0.0000000 2.7027351 0.0000000 0.0504931 0.0000000 2.7655688 26 Ba 2.7879704 0.0000000 -0.0120973 0.0000000 2.7027351 0.0000000 -0.0504931 0.0000000 2.7655688 27 Ba 2.7879704 0.0000000 -0.0120973 0.0000000 2.7027351 0.0000000 -0.0504931 0.0000000 2.7655688 28 Ba 2.7879704 0.0000000 0.0120973 0.0000000 2.7027351 0.0000000 0.0504931 0.0000000 2.7655688 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.709 Solver_block: 200 / 480 - Time: 3.483 Solver_block: 300 / 480 - Time: 3.275 Solver_block: 400 / 480 - Time: 3.034 Solver_block: 480 / 480 - Time: 3.029 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.752 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 03:49:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:49:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.818338960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.728563669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.072258279999998 Atomic positions (fractional): 1 O 0.29499565951048 0.97299906468268 0.65749276141167 15.999 2 O 0.70500434048952 0.47299906468268 0.34250723858833 15.999 3 O 0.79499565951048 0.52700093531732 0.84250723858833 15.999 4 O 0.20500434048952 0.02700093531732 0.15749276141167 15.999 5 O 0.70500434048952 0.02700093531732 0.34250723858833 15.999 6 O 0.29499565951048 0.52700093531732 0.65749276141167 15.999 7 O 0.20500434048952 0.47299906468268 0.15749276141167 15.999 8 O 0.79499565951048 0.97299906468268 0.84250723858833 15.999 9 O 0.96779715465605 0.25000000000000 0.41728578844223 15.999 10 O 0.03220284534395 0.75000000000000 0.58271421155778 15.999 11 O 0.46779715465605 0.25000000000000 0.08271421155778 15.999 12 O 0.53220284534395 0.75000000000000 0.91728578844222 15.999 13 O 0.80036881165512 0.75000000000000 0.06097177076433 15.999 14 O 0.19963118834488 0.25000000000000 0.93902822923567 15.999 15 O 0.30036881165512 0.75000000000000 0.43902822923567 15.999 16 O 0.69963118834488 0.25000000000000 0.56097177076433 15.999 17 P 0.76869193284482 0.25000000000000 0.41549932146005 30.974 18 P 0.23130806715518 0.75000000000000 0.58450067853995 30.974 19 P 0.26869193284482 0.25000000000000 0.08450067853995 30.974 20 P 0.73130806715518 0.75000000000000 0.91549932146005 30.974 21 Rb 0.15561792234495 0.75000000000000 0.91328543749639 85.468 22 Rb 0.34438207765505 0.25000000000000 0.41328543749639 85.468 23 Rb 0.84438207765505 0.25000000000000 0.08671456250362 85.468 24 Rb 0.65561792234495 0.75000000000000 0.58671456250361 85.468 25 Ba 0.50456367416095 0.25000000000000 0.80724650953017 137.327 26 Ba 0.00456367416095 0.25000000000000 0.69275349046983 137.327 27 Ba 0.99543632583905 0.75000000000000 0.30724650953017 137.327 28 Ba 0.49543632583905 0.75000000000000 0.19275349046983 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.636677920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.457127339999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.072258279999998 Atomic positions (fractional): 1 O 0.14749782975524 0.48649953234134 0.65749276141167 15.999 > 1 2 O 0.64749782975524 0.48649953234134 0.65749276141167 15.999 > 1 3 O 0.14749782975524 0.98649953234134 0.65749276141167 15.999 > 1 4 O 0.64749782975524 0.98649953234134 0.65749276141167 15.999 > 1 5 O 0.35250217024476 0.23649953234134 0.34250723858833 15.999 > 5 6 O 0.85250217024476 0.23649953234134 0.34250723858833 15.999 > 5 7 O 0.35250217024476 0.73649953234134 0.34250723858833 15.999 > 5 8 O 0.85250217024476 0.73649953234134 0.34250723858833 15.999 > 5 9 O 0.39749782975524 0.26350046765866 0.84250723858833 15.999 > 9 10 O 0.89749782975524 0.26350046765866 0.84250723858833 15.999 > 9 11 O 0.39749782975524 0.76350046765866 0.84250723858833 15.999 > 9 12 O 0.89749782975524 0.76350046765866 0.84250723858833 15.999 > 9 13 O 0.10250217024476 0.01350046765866 0.15749276141167 15.999 > 13 14 O 0.60250217024476 0.01350046765866 0.15749276141167 15.999 > 13 15 O 0.10250217024476 0.51350046765866 0.15749276141167 15.999 > 13 16 O 0.60250217024476 0.51350046765866 0.15749276141167 15.999 > 13 17 O 0.35250217024476 0.01350046765866 0.34250723858833 15.999 > 17 18 O 0.85250217024476 0.01350046765866 0.34250723858833 15.999 > 17 19 O 0.35250217024476 0.51350046765866 0.34250723858833 15.999 > 17 20 O 0.85250217024476 0.51350046765866 0.34250723858833 15.999 > 17 21 O 0.14749782975524 0.26350046765866 0.65749276141167 15.999 > 21 22 O 0.64749782975524 0.26350046765866 0.65749276141167 15.999 > 21 23 O 0.14749782975524 0.76350046765866 0.65749276141167 15.999 > 21 24 O 0.64749782975524 0.76350046765866 0.65749276141167 15.999 > 21 25 O 0.10250217024476 0.23649953234134 0.15749276141167 15.999 > 25 26 O 0.60250217024476 0.23649953234134 0.15749276141167 15.999 > 25 27 O 0.10250217024476 0.73649953234134 0.15749276141167 15.999 > 25 28 O 0.60250217024476 0.73649953234134 0.15749276141167 15.999 > 25 29 O 0.39749782975524 0.48649953234134 0.84250723858833 15.999 > 29 30 O 0.89749782975524 0.48649953234134 0.84250723858833 15.999 > 29 31 O 0.39749782975524 0.98649953234134 0.84250723858833 15.999 > 29 32 O 0.89749782975524 0.98649953234134 0.84250723858833 15.999 > 29 33 O 0.48389857732802 0.12500000000000 0.41728578844223 15.999 > 33 34 O 0.98389857732802 0.12500000000000 0.41728578844223 15.999 > 33 35 O 0.48389857732802 0.62500000000000 0.41728578844223 15.999 > 33 36 O 0.98389857732802 0.62500000000000 0.41728578844223 15.999 > 33 37 O 0.01610142267198 0.37500000000000 0.58271421155778 15.999 > 37 38 O 0.51610142267198 0.37500000000000 0.58271421155778 15.999 > 37 39 O 0.01610142267198 0.87500000000000 0.58271421155778 15.999 > 37 40 O 0.51610142267198 0.87500000000000 0.58271421155778 15.999 > 37 41 O 0.23389857732802 0.12500000000000 0.08271421155778 15.999 > 41 42 O 0.73389857732802 0.12500000000000 0.08271421155778 15.999 > 41 43 O 0.23389857732802 0.62500000000000 0.08271421155778 15.999 > 41 44 O 0.73389857732802 0.62500000000000 0.08271421155778 15.999 > 41 45 O 0.26610142267198 0.37500000000000 0.91728578844222 15.999 > 45 46 O 0.76610142267198 0.37500000000000 0.91728578844222 15.999 > 45 47 O 0.26610142267198 0.87500000000000 0.91728578844222 15.999 > 45 48 O 0.76610142267198 0.87500000000000 0.91728578844222 15.999 > 45 49 O 0.40018440582756 0.37500000000000 0.06097177076433 15.999 > 49 50 O 0.90018440582756 0.37500000000000 0.06097177076433 15.999 > 49 51 O 0.40018440582756 0.87500000000000 0.06097177076433 15.999 > 49 52 O 0.90018440582756 0.87500000000000 0.06097177076433 15.999 > 49 53 O 0.09981559417244 0.12500000000000 0.93902822923567 15.999 > 53 54 O 0.59981559417244 0.12500000000000 0.93902822923567 15.999 > 53 55 O 0.09981559417244 0.62500000000000 0.93902822923567 15.999 > 53 56 O 0.59981559417244 0.62500000000000 0.93902822923567 15.999 > 53 57 O 0.15018440582756 0.37500000000000 0.43902822923567 15.999 > 57 58 O 0.65018440582756 0.37500000000000 0.43902822923567 15.999 > 57 59 O 0.15018440582756 0.87500000000000 0.43902822923567 15.999 > 57 60 O 0.65018440582756 0.87500000000000 0.43902822923567 15.999 > 57 61 O 0.34981559417244 0.12500000000000 0.56097177076433 15.999 > 61 62 O 0.84981559417244 0.12500000000000 0.56097177076433 15.999 > 61 63 O 0.34981559417244 0.62500000000000 0.56097177076433 15.999 > 61 64 O 0.84981559417244 0.62500000000000 0.56097177076433 15.999 > 61 65 P 0.38434596642241 0.12500000000000 0.41549932146005 30.974 > 65 66 P 0.88434596642241 0.12500000000000 0.41549932146005 30.974 > 65 67 P 0.38434596642241 0.62500000000000 0.41549932146005 30.974 > 65 68 P 0.88434596642241 0.62500000000000 0.41549932146005 30.974 > 65 69 P 0.11565403357759 0.37500000000000 0.58450067853995 30.974 > 69 70 P 0.61565403357759 0.37500000000000 0.58450067853995 30.974 > 69 71 P 0.11565403357759 0.87500000000000 0.58450067853995 30.974 > 69 72 P 0.61565403357759 0.87500000000000 0.58450067853995 30.974 > 69 73 P 0.13434596642241 0.12500000000000 0.08450067853995 30.974 > 73 74 P 0.63434596642241 0.12500000000000 0.08450067853995 30.974 > 73 75 P 0.13434596642241 0.62500000000000 0.08450067853995 30.974 > 73 76 P 0.63434596642241 0.62500000000000 0.08450067853995 30.974 > 73 77 P 0.36565403357759 0.37500000000000 0.91549932146005 30.974 > 77 78 P 0.86565403357759 0.37500000000000 0.91549932146005 30.974 > 77 79 P 0.36565403357759 0.87500000000000 0.91549932146005 30.974 > 77 80 P 0.86565403357759 0.87500000000000 0.91549932146005 30.974 > 77 81 Rb 0.07780896117248 0.37500000000000 0.91328543749639 85.468 > 81 82 Rb 0.57780896117248 0.37500000000000 0.91328543749639 85.468 > 81 83 Rb 0.07780896117248 0.87500000000000 0.91328543749639 85.468 > 81 84 Rb 0.57780896117248 0.87500000000000 0.91328543749639 85.468 > 81 85 Rb 0.17219103882752 0.12500000000000 0.41328543749639 85.468 > 85 86 Rb 0.67219103882752 0.12500000000000 0.41328543749639 85.468 > 85 87 Rb 0.17219103882752 0.62500000000000 0.41328543749639 85.468 > 85 88 Rb 0.67219103882752 0.62500000000000 0.41328543749639 85.468 > 85 89 Rb 0.42219103882752 0.12500000000000 0.08671456250362 85.468 > 89 90 Rb 0.92219103882752 0.12500000000000 0.08671456250362 85.468 > 89 91 Rb 0.42219103882752 0.62500000000000 0.08671456250362 85.468 > 89 92 Rb 0.92219103882752 0.62500000000000 0.08671456250362 85.468 > 89 93 Rb 0.32780896117248 0.37500000000000 0.58671456250361 85.468 > 93 94 Rb 0.82780896117248 0.37500000000000 0.58671456250361 85.468 > 93 95 Rb 0.32780896117248 0.87500000000000 0.58671456250361 85.468 > 93 96 Rb 0.82780896117248 0.87500000000000 0.58671456250361 85.468 > 93 97 Ba 0.25228183708048 0.12500000000000 0.80724650953017 137.327 > 97 98 Ba 0.75228183708048 0.12500000000000 0.80724650953017 137.327 > 97 99 Ba 0.25228183708048 0.62500000000000 0.80724650953017 137.327 > 97 100 Ba 0.75228183708048 0.62500000000000 0.80724650953017 137.327 > 97 101 Ba 0.00228183708048 0.12500000000000 0.69275349046983 137.327 > 101 102 Ba 0.50228183708048 0.12500000000000 0.69275349046983 137.327 > 101 103 Ba 0.00228183708048 0.62500000000000 0.69275349046983 137.327 > 101 104 Ba 0.50228183708048 0.62500000000000 0.69275349046983 137.327 > 101 105 Ba 0.49771816291952 0.37500000000000 0.30724650953017 137.327 > 105 106 Ba 0.99771816291952 0.37500000000000 0.30724650953017 137.327 > 105 107 Ba 0.49771816291952 0.87500000000000 0.30724650953017 137.327 > 105 108 Ba 0.99771816291952 0.87500000000000 0.30724650953017 137.327 > 105 109 Ba 0.24771816291952 0.37500000000000 0.19275349046983 137.327 > 109 110 Ba 0.74771816291952 0.37500000000000 0.19275349046983 137.327 > 109 111 Ba 0.24771816291952 0.87500000000000 0.19275349046983 137.327 > 109 112 Ba 0.74771816291952 0.87500000000000 0.19275349046983 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9820651 0.0000000 0.0000000 0.0000000 3.0199343 0.0000000 0.0000000 0.0000000 3.0030476 -------------------------- Born effective charges -------------------------- 1 O -1.5843198 -0.2602818 -0.2289799 -0.3024664 -2.2613436 -0.5811026 -0.2409328 -0.5730546 -1.6257502 2 O -1.5843198 0.2602818 -0.2289799 0.3024664 -2.2613436 0.5811026 -0.2409328 0.5730546 -1.6257502 3 O -1.5843198 0.2602818 0.2289799 0.3024664 -2.2613436 -0.5811026 0.2409328 -0.5730546 -1.6257502 4 O -1.5843198 -0.2602818 0.2289799 -0.3024664 -2.2613436 0.5811026 0.2409328 0.5730546 -1.6257502 5 O -1.5843198 -0.2602818 -0.2289799 -0.3024664 -2.2613436 -0.5811026 -0.2409328 -0.5730546 -1.6257502 6 O -1.5843198 0.2602818 -0.2289799 0.3024664 -2.2613436 0.5811026 -0.2409328 0.5730546 -1.6257502 7 O -1.5843198 0.2602818 0.2289799 0.3024664 -2.2613436 -0.5811026 0.2409328 -0.5730546 -1.6257502 8 O -1.5843198 -0.2602818 0.2289799 -0.3024664 -2.2613436 0.5811026 0.2409328 0.5730546 -1.6257502 9 O -2.2090303 0.0000000 -0.0843519 0.0000000 -1.4731878 0.0000000 -0.1295437 0.0000000 -1.5189193 10 O -2.2090303 0.0000000 -0.0843519 0.0000000 -1.4731878 0.0000000 -0.1295437 0.0000000 -1.5189193 11 O -2.2090303 0.0000000 0.0843519 0.0000000 -1.4731878 0.0000000 0.1295437 0.0000000 -1.5189193 12 O -2.2090303 0.0000000 0.0843519 0.0000000 -1.4731878 0.0000000 0.1295437 0.0000000 -1.5189193 13 O -1.5871544 0.0000000 -0.2940083 0.0000000 -1.3347806 0.0000000 -0.2864978 0.0000000 -2.4685252 14 O -1.5871544 0.0000000 -0.2940083 0.0000000 -1.3347806 0.0000000 -0.2864978 0.0000000 -2.4685252 15 O -1.5871544 0.0000000 0.2940083 0.0000000 -1.3347806 0.0000000 0.2864978 0.0000000 -2.4685252 16 O -1.5871544 0.0000000 0.2940083 0.0000000 -1.3347806 0.0000000 0.2864978 0.0000000 -2.4685252 17 P 2.8917209 0.0000000 0.0224838 0.0000000 3.3528637 0.0000000 0.0876140 0.0000000 3.2299668 18 P 2.8917209 0.0000000 0.0224838 0.0000000 3.3528637 0.0000000 0.0876140 0.0000000 3.2299668 19 P 2.8917209 0.0000000 -0.0224838 0.0000000 3.3528637 0.0000000 -0.0876140 0.0000000 3.2299668 20 P 2.8917209 0.0000000 -0.0224838 0.0000000 3.3528637 0.0000000 -0.0876140 0.0000000 3.2299668 21 Rb 1.2851330 0.0000000 0.0160847 0.0000000 1.2750569 0.0000000 -0.0254537 0.0000000 1.2434093 22 Rb 1.2851330 0.0000000 -0.0160847 0.0000000 1.2750569 0.0000000 0.0254537 0.0000000 1.2434093 23 Rb 1.2851330 0.0000000 0.0160847 0.0000000 1.2750569 0.0000000 -0.0254537 0.0000000 1.2434093 24 Rb 1.2851330 0.0000000 -0.0160847 0.0000000 1.2750569 0.0000000 0.0254537 0.0000000 1.2434093 25 Ba 2.7879704 0.0000000 0.0120973 0.0000000 2.7027351 0.0000000 0.0504931 0.0000000 2.7655688 26 Ba 2.7879704 0.0000000 -0.0120973 0.0000000 2.7027351 0.0000000 -0.0504931 0.0000000 2.7655688 27 Ba 2.7879704 0.0000000 -0.0120973 0.0000000 2.7027351 0.0000000 -0.0504931 0.0000000 2.7655688 28 Ba 2.7879704 0.0000000 0.0120973 0.0000000 2.7027351 0.0000000 0.0504931 0.0000000 2.7655688 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (yxy) -0.00000004 (yxy) -0.00000004 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:49:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:49:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.818338960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.728563669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.072258279999998 Atomic positions (fractional): 1 O 0.29499565951048 0.97299906468268 0.65749276141167 15.999 2 O 0.70500434048952 0.47299906468268 0.34250723858833 15.999 3 O 0.79499565951048 0.52700093531732 0.84250723858833 15.999 4 O 0.20500434048952 0.02700093531732 0.15749276141167 15.999 5 O 0.70500434048952 0.02700093531732 0.34250723858833 15.999 6 O 0.29499565951048 0.52700093531732 0.65749276141167 15.999 7 O 0.20500434048952 0.47299906468268 0.15749276141167 15.999 8 O 0.79499565951048 0.97299906468268 0.84250723858833 15.999 9 O 0.96779715465605 0.25000000000000 0.41728578844223 15.999 10 O 0.03220284534395 0.75000000000000 0.58271421155778 15.999 11 O 0.46779715465605 0.25000000000000 0.08271421155778 15.999 12 O 0.53220284534395 0.75000000000000 0.91728578844222 15.999 13 O 0.80036881165512 0.75000000000000 0.06097177076433 15.999 14 O 0.19963118834488 0.25000000000000 0.93902822923567 15.999 15 O 0.30036881165512 0.75000000000000 0.43902822923567 15.999 16 O 0.69963118834488 0.25000000000000 0.56097177076433 15.999 17 P 0.76869193284482 0.25000000000000 0.41549932146005 30.974 18 P 0.23130806715518 0.75000000000000 0.58450067853995 30.974 19 P 0.26869193284482 0.25000000000000 0.08450067853995 30.974 20 P 0.73130806715518 0.75000000000000 0.91549932146005 30.974 21 Rb 0.15561792234495 0.75000000000000 0.91328543749639 85.468 22 Rb 0.34438207765505 0.25000000000000 0.41328543749639 85.468 23 Rb 0.84438207765505 0.25000000000000 0.08671456250362 85.468 24 Rb 0.65561792234495 0.75000000000000 0.58671456250361 85.468 25 Ba 0.50456367416095 0.25000000000000 0.80724650953017 137.327 26 Ba 0.00456367416095 0.25000000000000 0.69275349046983 137.327 27 Ba 0.99543632583905 0.75000000000000 0.30724650953017 137.327 28 Ba 0.49543632583905 0.75000000000000 0.19275349046983 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.636677920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.457127339999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.072258279999998 Atomic positions (fractional): 1 O 0.14749782975524 0.48649953234134 0.65749276141167 15.999 > 1 2 O 0.64749782975524 0.48649953234134 0.65749276141167 15.999 > 1 3 O 0.14749782975524 0.98649953234134 0.65749276141167 15.999 > 1 4 O 0.64749782975524 0.98649953234134 0.65749276141167 15.999 > 1 5 O 0.35250217024476 0.23649953234134 0.34250723858833 15.999 > 5 6 O 0.85250217024476 0.23649953234134 0.34250723858833 15.999 > 5 7 O 0.35250217024476 0.73649953234134 0.34250723858833 15.999 > 5 8 O 0.85250217024476 0.73649953234134 0.34250723858833 15.999 > 5 9 O 0.39749782975524 0.26350046765866 0.84250723858833 15.999 > 9 10 O 0.89749782975524 0.26350046765866 0.84250723858833 15.999 > 9 11 O 0.39749782975524 0.76350046765866 0.84250723858833 15.999 > 9 12 O 0.89749782975524 0.76350046765866 0.84250723858833 15.999 > 9 13 O 0.10250217024476 0.01350046765866 0.15749276141167 15.999 > 13 14 O 0.60250217024476 0.01350046765866 0.15749276141167 15.999 > 13 15 O 0.10250217024476 0.51350046765866 0.15749276141167 15.999 > 13 16 O 0.60250217024476 0.51350046765866 0.15749276141167 15.999 > 13 17 O 0.35250217024476 0.01350046765866 0.34250723858833 15.999 > 17 18 O 0.85250217024476 0.01350046765866 0.34250723858833 15.999 > 17 19 O 0.35250217024476 0.51350046765866 0.34250723858833 15.999 > 17 20 O 0.85250217024476 0.51350046765866 0.34250723858833 15.999 > 17 21 O 0.14749782975524 0.26350046765866 0.65749276141167 15.999 > 21 22 O 0.64749782975524 0.26350046765866 0.65749276141167 15.999 > 21 23 O 0.14749782975524 0.76350046765866 0.65749276141167 15.999 > 21 24 O 0.64749782975524 0.76350046765866 0.65749276141167 15.999 > 21 25 O 0.10250217024476 0.23649953234134 0.15749276141167 15.999 > 25 26 O 0.60250217024476 0.23649953234134 0.15749276141167 15.999 > 25 27 O 0.10250217024476 0.73649953234134 0.15749276141167 15.999 > 25 28 O 0.60250217024476 0.73649953234134 0.15749276141167 15.999 > 25 29 O 0.39749782975524 0.48649953234134 0.84250723858833 15.999 > 29 30 O 0.89749782975524 0.48649953234134 0.84250723858833 15.999 > 29 31 O 0.39749782975524 0.98649953234134 0.84250723858833 15.999 > 29 32 O 0.89749782975524 0.98649953234134 0.84250723858833 15.999 > 29 33 O 0.48389857732802 0.12500000000000 0.41728578844223 15.999 > 33 34 O 0.98389857732802 0.12500000000000 0.41728578844223 15.999 > 33 35 O 0.48389857732802 0.62500000000000 0.41728578844223 15.999 > 33 36 O 0.98389857732802 0.62500000000000 0.41728578844223 15.999 > 33 37 O 0.01610142267198 0.37500000000000 0.58271421155778 15.999 > 37 38 O 0.51610142267198 0.37500000000000 0.58271421155778 15.999 > 37 39 O 0.01610142267198 0.87500000000000 0.58271421155778 15.999 > 37 40 O 0.51610142267198 0.87500000000000 0.58271421155778 15.999 > 37 41 O 0.23389857732802 0.12500000000000 0.08271421155778 15.999 > 41 42 O 0.73389857732802 0.12500000000000 0.08271421155778 15.999 > 41 43 O 0.23389857732802 0.62500000000000 0.08271421155778 15.999 > 41 44 O 0.73389857732802 0.62500000000000 0.08271421155778 15.999 > 41 45 O 0.26610142267198 0.37500000000000 0.91728578844222 15.999 > 45 46 O 0.76610142267198 0.37500000000000 0.91728578844222 15.999 > 45 47 O 0.26610142267198 0.87500000000000 0.91728578844222 15.999 > 45 48 O 0.76610142267198 0.87500000000000 0.91728578844222 15.999 > 45 49 O 0.40018440582756 0.37500000000000 0.06097177076433 15.999 > 49 50 O 0.90018440582756 0.37500000000000 0.06097177076433 15.999 > 49 51 O 0.40018440582756 0.87500000000000 0.06097177076433 15.999 > 49 52 O 0.90018440582756 0.87500000000000 0.06097177076433 15.999 > 49 53 O 0.09981559417244 0.12500000000000 0.93902822923567 15.999 > 53 54 O 0.59981559417244 0.12500000000000 0.93902822923567 15.999 > 53 55 O 0.09981559417244 0.62500000000000 0.93902822923567 15.999 > 53 56 O 0.59981559417244 0.62500000000000 0.93902822923567 15.999 > 53 57 O 0.15018440582756 0.37500000000000 0.43902822923567 15.999 > 57 58 O 0.65018440582756 0.37500000000000 0.43902822923567 15.999 > 57 59 O 0.15018440582756 0.87500000000000 0.43902822923567 15.999 > 57 60 O 0.65018440582756 0.87500000000000 0.43902822923567 15.999 > 57 61 O 0.34981559417244 0.12500000000000 0.56097177076433 15.999 > 61 62 O 0.84981559417244 0.12500000000000 0.56097177076433 15.999 > 61 63 O 0.34981559417244 0.62500000000000 0.56097177076433 15.999 > 61 64 O 0.84981559417244 0.62500000000000 0.56097177076433 15.999 > 61 65 P 0.38434596642241 0.12500000000000 0.41549932146005 30.974 > 65 66 P 0.88434596642241 0.12500000000000 0.41549932146005 30.974 > 65 67 P 0.38434596642241 0.62500000000000 0.41549932146005 30.974 > 65 68 P 0.88434596642241 0.62500000000000 0.41549932146005 30.974 > 65 69 P 0.11565403357759 0.37500000000000 0.58450067853995 30.974 > 69 70 P 0.61565403357759 0.37500000000000 0.58450067853995 30.974 > 69 71 P 0.11565403357759 0.87500000000000 0.58450067853995 30.974 > 69 72 P 0.61565403357759 0.87500000000000 0.58450067853995 30.974 > 69 73 P 0.13434596642241 0.12500000000000 0.08450067853995 30.974 > 73 74 P 0.63434596642241 0.12500000000000 0.08450067853995 30.974 > 73 75 P 0.13434596642241 0.62500000000000 0.08450067853995 30.974 > 73 76 P 0.63434596642241 0.62500000000000 0.08450067853995 30.974 > 73 77 P 0.36565403357759 0.37500000000000 0.91549932146005 30.974 > 77 78 P 0.86565403357759 0.37500000000000 0.91549932146005 30.974 > 77 79 P 0.36565403357759 0.87500000000000 0.91549932146005 30.974 > 77 80 P 0.86565403357759 0.87500000000000 0.91549932146005 30.974 > 77 81 Rb 0.07780896117248 0.37500000000000 0.91328543749639 85.468 > 81 82 Rb 0.57780896117248 0.37500000000000 0.91328543749639 85.468 > 81 83 Rb 0.07780896117248 0.87500000000000 0.91328543749639 85.468 > 81 84 Rb 0.57780896117248 0.87500000000000 0.91328543749639 85.468 > 81 85 Rb 0.17219103882752 0.12500000000000 0.41328543749639 85.468 > 85 86 Rb 0.67219103882752 0.12500000000000 0.41328543749639 85.468 > 85 87 Rb 0.17219103882752 0.62500000000000 0.41328543749639 85.468 > 85 88 Rb 0.67219103882752 0.62500000000000 0.41328543749639 85.468 > 85 89 Rb 0.42219103882752 0.12500000000000 0.08671456250362 85.468 > 89 90 Rb 0.92219103882752 0.12500000000000 0.08671456250362 85.468 > 89 91 Rb 0.42219103882752 0.62500000000000 0.08671456250362 85.468 > 89 92 Rb 0.92219103882752 0.62500000000000 0.08671456250362 85.468 > 89 93 Rb 0.32780896117248 0.37500000000000 0.58671456250361 85.468 > 93 94 Rb 0.82780896117248 0.37500000000000 0.58671456250361 85.468 > 93 95 Rb 0.32780896117248 0.87500000000000 0.58671456250361 85.468 > 93 96 Rb 0.82780896117248 0.87500000000000 0.58671456250361 85.468 > 93 97 Ba 0.25228183708048 0.12500000000000 0.80724650953017 137.327 > 97 98 Ba 0.75228183708048 0.12500000000000 0.80724650953017 137.327 > 97 99 Ba 0.25228183708048 0.62500000000000 0.80724650953017 137.327 > 97 100 Ba 0.75228183708048 0.62500000000000 0.80724650953017 137.327 > 97 101 Ba 0.00228183708048 0.12500000000000 0.69275349046983 137.327 > 101 102 Ba 0.50228183708048 0.12500000000000 0.69275349046983 137.327 > 101 103 Ba 0.00228183708048 0.62500000000000 0.69275349046983 137.327 > 101 104 Ba 0.50228183708048 0.62500000000000 0.69275349046983 137.327 > 101 105 Ba 0.49771816291952 0.37500000000000 0.30724650953017 137.327 > 105 106 Ba 0.99771816291952 0.37500000000000 0.30724650953017 137.327 > 105 107 Ba 0.49771816291952 0.87500000000000 0.30724650953017 137.327 > 105 108 Ba 0.99771816291952 0.87500000000000 0.30724650953017 137.327 > 105 109 Ba 0.24771816291952 0.37500000000000 0.19275349046983 137.327 > 109 110 Ba 0.74771816291952 0.37500000000000 0.19275349046983 137.327 > 109 111 Ba 0.24771816291952 0.87500000000000 0.19275349046983 137.327 > 109 112 Ba 0.74771816291952 0.87500000000000 0.19275349046983 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9820651 0.0000000 0.0000000 0.0000000 3.0199343 0.0000000 0.0000000 0.0000000 3.0030476 -------------------------- Born effective charges -------------------------- 1 O -1.5843198 -0.2602818 -0.2289799 -0.3024664 -2.2613436 -0.5811026 -0.2409328 -0.5730546 -1.6257502 2 O -1.5843198 0.2602818 -0.2289799 0.3024664 -2.2613436 0.5811026 -0.2409328 0.5730546 -1.6257502 3 O -1.5843198 0.2602818 0.2289799 0.3024664 -2.2613436 -0.5811026 0.2409328 -0.5730546 -1.6257502 4 O -1.5843198 -0.2602818 0.2289799 -0.3024664 -2.2613436 0.5811026 0.2409328 0.5730546 -1.6257502 5 O -1.5843198 -0.2602818 -0.2289799 -0.3024664 -2.2613436 -0.5811026 -0.2409328 -0.5730546 -1.6257502 6 O -1.5843198 0.2602818 -0.2289799 0.3024664 -2.2613436 0.5811026 -0.2409328 0.5730546 -1.6257502 7 O -1.5843198 0.2602818 0.2289799 0.3024664 -2.2613436 -0.5811026 0.2409328 -0.5730546 -1.6257502 8 O -1.5843198 -0.2602818 0.2289799 -0.3024664 -2.2613436 0.5811026 0.2409328 0.5730546 -1.6257502 9 O -2.2090303 0.0000000 -0.0843519 0.0000000 -1.4731878 0.0000000 -0.1295437 0.0000000 -1.5189193 10 O -2.2090303 0.0000000 -0.0843519 0.0000000 -1.4731878 0.0000000 -0.1295437 0.0000000 -1.5189193 11 O -2.2090303 0.0000000 0.0843519 0.0000000 -1.4731878 0.0000000 0.1295437 0.0000000 -1.5189193 12 O -2.2090303 0.0000000 0.0843519 0.0000000 -1.4731878 0.0000000 0.1295437 0.0000000 -1.5189193 13 O -1.5871544 0.0000000 -0.2940083 0.0000000 -1.3347806 0.0000000 -0.2864978 0.0000000 -2.4685252 14 O -1.5871544 0.0000000 -0.2940083 0.0000000 -1.3347806 0.0000000 -0.2864978 0.0000000 -2.4685252 15 O -1.5871544 0.0000000 0.2940083 0.0000000 -1.3347806 0.0000000 0.2864978 0.0000000 -2.4685252 16 O -1.5871544 0.0000000 0.2940083 0.0000000 -1.3347806 0.0000000 0.2864978 0.0000000 -2.4685252 17 P 2.8917209 0.0000000 0.0224838 0.0000000 3.3528637 0.0000000 0.0876140 0.0000000 3.2299668 18 P 2.8917209 0.0000000 0.0224838 0.0000000 3.3528637 0.0000000 0.0876140 0.0000000 3.2299668 19 P 2.8917209 0.0000000 -0.0224838 0.0000000 3.3528637 0.0000000 -0.0876140 0.0000000 3.2299668 20 P 2.8917209 0.0000000 -0.0224838 0.0000000 3.3528637 0.0000000 -0.0876140 0.0000000 3.2299668 21 Rb 1.2851330 0.0000000 0.0160847 0.0000000 1.2750569 0.0000000 -0.0254537 0.0000000 1.2434093 22 Rb 1.2851330 0.0000000 -0.0160847 0.0000000 1.2750569 0.0000000 0.0254537 0.0000000 1.2434093 23 Rb 1.2851330 0.0000000 0.0160847 0.0000000 1.2750569 0.0000000 -0.0254537 0.0000000 1.2434093 24 Rb 1.2851330 0.0000000 -0.0160847 0.0000000 1.2750569 0.0000000 0.0254537 0.0000000 1.2434093 25 Ba 2.7879704 0.0000000 0.0120973 0.0000000 2.7027351 0.0000000 0.0504931 0.0000000 2.7655688 26 Ba 2.7879704 0.0000000 -0.0120973 0.0000000 2.7027351 0.0000000 -0.0504931 0.0000000 2.7655688 27 Ba 2.7879704 0.0000000 -0.0120973 0.0000000 2.7027351 0.0000000 -0.0504931 0.0000000 2.7655688 28 Ba 2.7879704 0.0000000 0.0120973 0.0000000 2.7027351 0.0000000 0.0504931 0.0000000 2.7655688 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yxy) -0.00000004 (yxy) -0.00000004 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 9 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.54, Number of G-points: 293, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 4.863 ( 0.000 0.000 0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 5.163 ( 0.000 0.000 0.000) 0.000 5.212 ( 0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.400 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.691 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 5.908 ( 0.000 0.000 0.000) 0.000 6.221 ( 0.000 0.000 0.000) 0.000 11.550 ( 0.000 0.000 0.000) 0.000 11.582 ( 0.000 0.000 0.000) 0.000 11.644 ( 0.000 0.000 0.000) 0.000 11.782 ( 0.000 0.000 0.000) 0.000 11.827 ( 0.000 0.000 0.000) 0.000 11.882 ( 0.000 0.000 0.000) 0.000 12.021 ( 0.000 0.000 0.000) 0.000 12.351 ( 0.000 0.000 0.000) 0.000 15.843 ( 0.000 0.000 0.000) 0.000 15.888 ( 0.000 0.000 0.000) 0.000 15.930 ( 0.000 0.000 0.000) 0.000 15.941 ( 0.000 0.000 0.000) 0.000 15.985 ( 0.000 0.000 0.000) 0.000 16.016 ( 0.000 0.000 0.000) 0.000 16.060 ( 0.000 0.000 0.000) 0.000 16.119 ( 0.000 0.000 0.000) 0.000 16.131 ( 0.000 0.000 0.000) 0.000 16.199 ( 0.000 0.000 0.000) 0.000 16.290 ( 0.000 0.000 0.000) 0.000 16.581 ( 0.000 0.000 0.000) 0.000 26.608 ( 0.000 0.000 0.000) 0.000 26.633 ( 0.000 0.000 0.000) 0.000 26.636 ( 0.000 0.000 0.000) 0.000 26.644 ( 0.000 0.000 0.000) 0.000 28.811 ( 0.000 0.000 0.000) 0.000 28.979 ( 0.000 0.000 0.000) 0.000 29.140 ( 0.000 0.000 0.000) 0.000 29.176 ( 0.000 0.000 0.000) 0.000 29.182 ( 0.000 0.000 0.000) 0.000 29.237 ( 0.000 0.000 0.000) 0.000 29.260 ( 0.000 0.000 0.000) 0.000 29.278 ( 0.000 0.000 0.000) 0.000 29.621 ( 0.000 0.000 0.000) 0.000 29.662 ( 0.000 0.000 0.000) 0.000 30.382 ( 0.000 0.000 0.000) 0.000 30.960 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 23.627 0.000 0.000) 23.627 0.546 ( 24.875 0.000 0.000) 24.875 0.957 ( 43.599 0.000 0.000) 43.599 1.427 ( 3.671 0.000 0.000) 3.671 1.797 ( 4.970 0.000 0.000) 4.970 1.893 ( 1.933 0.000 0.000) 1.933 1.927 ( -1.110 0.000 0.000) 1.110 2.081 ( 1.326 0.000 0.000) 1.326 2.274 ( -7.524 0.000 0.000) 7.524 2.400 ( -3.356 0.000 0.000) 3.356 2.414 ( -6.048 0.000 0.000) 6.048 2.548 ( -4.738 0.000 0.000) 4.738 2.626 ( 1.228 0.000 0.000) 1.228 2.706 ( -1.610 0.000 0.000) 1.610 2.713 ( -1.693 0.000 0.000) 1.693 2.768 ( -0.085 0.000 0.000) 0.085 2.805 ( 0.821 0.000 0.000) 0.821 2.850 ( 3.904 0.000 0.000) 3.904 3.015 ( -2.339 0.000 0.000) 2.339 3.018 ( 5.216 0.000 0.000) 5.216 3.271 ( 12.317 0.000 0.000) 12.317 3.324 ( 3.427 0.000 0.000) 3.427 3.473 ( -6.371 0.000 0.000) 6.371 3.479 ( 0.180 0.000 0.000) 0.180 3.936 ( -10.712 0.000 0.000) 10.712 3.989 ( 2.323 0.000 0.000) 2.323 4.248 ( 1.280 0.000 0.000) 1.280 4.439 ( -3.679 0.000 0.000) 3.679 4.441 ( -1.986 0.000 0.000) 1.986 4.464 ( -2.752 0.000 0.000) 2.752 4.581 ( -6.409 0.000 0.000) 6.409 4.737 ( 0.919 0.000 0.000) 0.919 4.853 ( -0.889 0.000 0.000) 0.889 4.867 ( 3.002 0.000 0.000) 3.002 4.990 ( 7.805 0.000 0.000) 7.805 5.021 ( -3.228 0.000 0.000) 3.228 5.127 ( -4.616 0.000 0.000) 4.616 5.172 ( 0.810 0.000 0.000) 0.810 5.195 ( -1.614 0.000 0.000) 1.614 5.227 ( 0.096 0.000 0.000) 0.096 5.317 ( -1.056 0.000 0.000) 1.056 5.435 ( 2.173 0.000 0.000) 2.173 5.516 ( 2.977 0.000 0.000) 2.977 5.697 ( 0.656 0.000 0.000) 0.656 5.888 ( -1.663 0.000 0.000) 1.663 5.973 ( -4.455 0.000 0.000) 4.455 6.032 ( 10.919 0.000 0.000) 10.919 7.125 ( -6.479 0.000 0.000) 6.479 11.566 ( 1.423 0.000 0.000) 1.423 11.598 ( 1.418 0.000 0.000) 1.418 11.661 ( 1.590 0.000 0.000) 1.590 11.766 ( -1.404 0.000 0.000) 1.404 11.810 ( -1.582 0.000 0.000) 1.582 11.942 ( 5.360 0.000 0.000) 5.360 11.976 ( -3.774 0.000 0.000) 3.774 12.357 ( 0.078 0.000 0.000) 0.078 15.840 ( -0.231 0.000 0.000) 0.231 15.885 ( -0.256 0.000 0.000) 0.256 15.939 ( 0.834 0.000 0.000) 0.834 15.961 ( -3.313 0.000 0.000) 3.313 15.987 ( 0.146 0.000 0.000) 0.146 16.059 ( -0.086 0.000 0.000) 0.086 16.108 ( -5.176 0.000 0.000) 5.176 16.110 ( -0.802 0.000 0.000) 0.802 16.200 ( 4.700 0.000 0.000) 4.700 16.322 ( 2.029 0.000 0.000) 2.029 16.559 ( -1.809 0.000 0.000) 1.809 16.576 ( -0.938 0.000 0.000) 0.938 26.615 ( 0.119 0.000 0.000) 0.119 26.627 ( -0.215 0.000 0.000) 0.215 26.647 ( 0.560 0.000 0.000) 0.560 26.648 ( 0.336 0.000 0.000) 0.336 28.822 ( 1.038 0.000 0.000) 1.038 28.972 ( -0.747 0.000 0.000) 0.747 29.181 ( 0.464 0.000 0.000) 0.464 29.188 ( 0.616 0.000 0.000) 0.616 29.229 ( 0.693 0.000 0.000) 0.693 29.254 ( -0.547 0.000 0.000) 0.547 29.271 ( -0.582 0.000 0.000) 0.582 29.648 ( -1.548 0.000 0.000) 1.548 29.760 ( 11.282 0.000 0.000) 11.282 30.411 ( 2.641 0.000 0.000) 2.641 30.723 ( -5.144 0.000 0.000) 5.144 30.947 ( -6.472 0.000 0.000) 6.472 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 21.556 0.000 0.000) 21.556 1.041 ( 20.993 0.000 0.000) 20.993 1.493 ( 1.062 0.000 0.000) 1.062 1.692 ( 2.455 0.000 0.000) 2.455 1.900 ( -1.087 0.000 0.000) 1.087 1.916 ( 24.922 0.000 0.000) 24.922 1.935 ( 0.763 0.000 0.000) 0.763 2.125 ( 2.666 0.000 0.000) 2.666 2.205 ( 2.939 0.000 0.000) 2.939 2.271 ( -5.089 0.000 0.000) 5.089 2.366 ( 1.281 0.000 0.000) 1.281 2.421 ( -6.773 0.000 0.000) 6.773 2.615 ( -5.221 0.000 0.000) 5.221 2.664 ( -0.585 0.000 0.000) 0.585 2.691 ( 0.296 0.000 0.000) 0.296 2.779 ( 1.016 0.000 0.000) 1.016 2.814 ( -0.065 0.000 0.000) 0.065 2.942 ( 4.745 0.000 0.000) 4.745 2.951 ( -3.991 0.000 0.000) 3.991 3.125 ( 4.779 0.000 0.000) 4.779 3.326 ( -7.076 0.000 0.000) 7.076 3.402 ( 3.406 0.000 0.000) 3.406 3.479 ( -0.327 0.000 0.000) 0.327 3.541 ( -23.571 0.000 0.000) 23.571 3.577 ( 14.878 0.000 0.000) 14.878 4.009 ( -2.206 0.000 0.000) 2.206 4.284 ( 2.064 0.000 0.000) 2.064 4.364 ( -2.677 0.000 0.000) 2.677 4.389 ( -2.652 0.000 0.000) 2.652 4.397 ( -3.048 0.000 0.000) 3.048 4.558 ( 3.521 0.000 0.000) 3.521 4.762 ( 1.372 0.000 0.000) 1.372 4.828 ( -1.467 0.000 0.000) 1.467 4.866 ( -9.070 0.000 0.000) 9.070 4.952 ( 4.674 0.000 0.000) 4.674 5.109 ( 1.238 0.000 0.000) 1.238 5.132 ( 4.054 0.000 0.000) 4.054 5.141 ( -3.371 0.000 0.000) 3.371 5.198 ( 1.616 0.000 0.000) 1.616 5.240 ( 2.484 0.000 0.000) 2.484 5.284 ( -1.962 0.000 0.000) 1.962 5.438 ( -2.104 0.000 0.000) 2.104 5.590 ( 4.246 0.000 0.000) 4.246 5.724 ( 1.908 0.000 0.000) 1.908 5.839 ( -2.785 0.000 0.000) 2.785 5.847 ( -6.852 0.000 0.000) 6.852 6.322 ( 15.156 0.000 0.000) 15.156 6.929 ( -11.578 0.000 0.000) 11.578 11.608 ( 2.448 0.000 0.000) 2.448 11.640 ( 2.465 0.000 0.000) 2.465 11.710 ( 2.965 0.000 0.000) 2.965 11.725 ( -2.399 0.000 0.000) 2.399 11.763 ( -2.660 0.000 0.000) 2.660 11.882 ( -4.693 0.000 0.000) 4.693 12.087 ( 7.525 0.000 0.000) 7.525 12.333 ( -2.735 0.000 0.000) 2.735 15.843 ( 0.869 0.000 0.000) 0.869 15.879 ( -0.249 0.000 0.000) 0.249 15.906 ( -1.701 0.000 0.000) 1.701 15.962 ( 1.187 0.000 0.000) 1.187 15.989 ( 0.016 0.000 0.000) 0.016 15.990 ( -5.371 0.000 0.000) 5.371 16.058 ( 0.073 0.000 0.000) 0.073 16.088 ( -1.186 0.000 0.000) 1.186 16.301 ( 4.410 0.000 0.000) 4.410 16.360 ( 1.415 0.000 0.000) 1.415 16.516 ( -1.885 0.000 0.000) 1.885 16.542 ( -2.246 0.000 0.000) 2.246 26.619 ( 0.184 0.000 0.000) 0.184 26.624 ( -0.076 0.000 0.000) 0.076 26.655 ( 0.322 0.000 0.000) 0.322 26.657 ( 0.326 0.000 0.000) 0.326 28.853 ( 1.846 0.000 0.000) 1.846 28.943 ( -1.912 0.000 0.000) 1.912 29.196 ( 0.869 0.000 0.000) 0.869 29.206 ( 1.022 0.000 0.000) 1.022 29.238 ( -0.935 0.000 0.000) 0.935 29.254 ( -1.006 0.000 0.000) 1.006 29.300 ( 5.874 0.000 0.000) 5.874 29.584 ( -4.641 0.000 0.000) 4.641 30.034 ( 13.356 0.000 0.000) 13.356 30.495 ( 5.234 0.000 0.000) 5.234 30.554 ( -10.381 0.000 0.000) 10.381 30.789 ( -7.671 0.000 0.000) 7.671 ======================= Grid point 3 (4/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -11.138 0.000 0.000) 11.138 1.399 ( 11.138 0.000 0.000) 11.138 1.421 ( -17.849 0.000 0.000) 17.849 1.421 ( 17.849 0.000 0.000) 17.849 1.902 ( -1.807 0.000 0.000) 1.807 1.902 ( 1.807 0.000 0.000) 1.807 2.183 ( -2.128 0.000 0.000) 2.128 2.183 ( 2.128 0.000 0.000) 2.128 2.282 ( -5.227 0.000 0.000) 5.227 2.282 ( 5.227 0.000 0.000) 5.227 2.435 ( -11.115 0.000 0.000) 11.115 2.435 ( 11.115 0.000 0.000) 11.115 2.613 ( -11.583 0.000 0.000) 11.583 2.613 ( 11.583 0.000 0.000) 11.583 2.755 ( -11.735 0.000 0.000) 11.735 2.755 ( 11.735 0.000 0.000) 11.735 2.802 ( -0.956 0.000 0.000) 0.956 2.802 ( 0.956 0.000 0.000) 0.956 3.079 ( -10.623 0.000 0.000) 10.623 3.079 ( 10.623 0.000 0.000) 10.623 3.230 ( -5.593 0.000 0.000) 5.593 3.230 ( 5.593 0.000 0.000) 5.593 3.458 ( -1.777 0.000 0.000) 1.777 3.458 ( 1.777 0.000 0.000) 1.777 3.862 ( -11.034 0.000 0.000) 11.034 3.862 ( 11.034 0.000 0.000) 11.034 4.333 ( -2.502 0.000 0.000) 2.502 4.333 ( 2.502 0.000 0.000) 2.502 4.350 ( -1.081 0.000 0.000) 1.081 4.350 ( 1.081 0.000 0.000) 1.081 4.683 ( -7.595 0.000 0.000) 7.595 4.683 ( 7.595 0.000 0.000) 7.595 4.794 ( -1.601 0.000 0.000) 1.601 4.794 ( 1.601 0.000 0.000) 1.601 5.054 ( -4.664 0.000 0.000) 4.664 5.054 ( 4.664 0.000 0.000) 4.664 5.142 ( -1.429 0.000 0.000) 1.429 5.142 ( 1.429 0.000 0.000) 1.429 5.239 ( -2.153 0.000 0.000) 2.153 5.239 ( 2.153 0.000 0.000) 2.153 5.349 ( -5.782 0.000 0.000) 5.782 5.349 ( 5.782 0.000 0.000) 5.782 5.703 ( -6.273 0.000 0.000) 6.273 5.703 ( 6.273 0.000 0.000) 6.273 5.776 ( -2.891 0.000 0.000) 2.891 5.776 ( 2.891 0.000 0.000) 2.891 6.646 ( -14.644 0.000 0.000) 14.644 6.646 ( 14.644 0.000 0.000) 14.644 11.664 ( -2.547 0.000 0.000) 2.547 11.664 ( 2.547 0.000 0.000) 2.547 11.703 ( -2.701 0.000 0.000) 2.701 11.703 ( 2.701 0.000 0.000) 2.701 11.786 ( -4.111 0.000 0.000) 4.111 11.786 ( 4.111 0.000 0.000) 4.111 12.237 ( -6.100 0.000 0.000) 6.100 12.237 ( 6.100 0.000 0.000) 6.100 15.874 ( -0.706 0.000 0.000) 0.706 15.874 ( 0.706 0.000 0.000) 0.706 15.899 ( -2.325 0.000 0.000) 2.325 15.899 ( 2.325 0.000 0.000) 2.325 15.983 ( -0.661 0.000 0.000) 0.661 15.983 ( 0.661 0.000 0.000) 0.661 16.066 ( -0.741 0.000 0.000) 0.741 16.066 ( 0.741 0.000 0.000) 0.741 16.368 ( -1.296 0.000 0.000) 1.296 16.368 ( 1.296 0.000 0.000) 1.296 16.500 ( -0.862 0.000 0.000) 0.862 16.500 ( 0.862 0.000 0.000) 0.862 26.622 ( -0.120 0.000 0.000) 0.120 26.622 ( 0.120 0.000 0.000) 0.120 26.660 ( -0.043 0.000 0.000) 0.043 26.660 ( 0.043 0.000 0.000) 0.043 28.898 ( -2.218 0.000 0.000) 2.218 28.898 ( 2.218 0.000 0.000) 2.218 29.217 ( -1.051 0.000 0.000) 1.051 29.217 ( 1.051 0.000 0.000) 1.051 29.230 ( -1.164 0.000 0.000) 1.164 29.230 ( 1.164 0.000 0.000) 1.164 29.451 ( -7.413 0.000 0.000) 7.413 29.451 ( 7.413 0.000 0.000) 7.413 30.308 ( -12.265 0.000 0.000) 12.265 30.308 ( 12.265 0.000 0.000) 12.265 30.629 ( -7.144 0.000 0.000) 7.144 30.629 ( 7.144 0.000 0.000) 7.144 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 0.000 24.105 0.000) 24.105 0.502 ( 0.000 25.674 0.000) 25.674 0.889 ( 0.000 43.481 0.000) 43.481 1.551 ( 0.000 15.738 0.000) 15.738 1.759 ( 0.000 3.499 0.000) 3.499 1.881 ( 0.000 0.887 0.000) 0.887 1.994 ( 0.000 4.909 0.000) 4.909 2.087 ( 0.000 1.949 0.000) 1.949 2.327 ( 0.000 -1.639 0.000) 1.639 2.444 ( 0.000 -3.305 0.000) 3.305 2.482 ( 0.000 -0.587 0.000) 0.587 2.605 ( 0.000 -0.643 0.000) 0.643 2.688 ( 0.000 -1.954 0.000) 1.954 2.739 ( 0.000 0.661 0.000) 0.661 2.742 ( 0.000 -1.731 0.000) 1.731 2.793 ( 0.000 1.425 0.000) 1.425 2.901 ( 0.000 -2.840 0.000) 2.840 2.948 ( 0.000 8.490 0.000) 8.490 3.041 ( 0.000 0.239 0.000) 0.239 3.175 ( 0.000 7.536 0.000) 7.536 3.234 ( 0.000 -0.117 0.000) 0.117 3.256 ( 0.000 -2.204 0.000) 2.204 3.552 ( 0.000 -0.109 0.000) 0.109 3.884 ( 0.000 7.051 0.000) 7.051 3.949 ( 0.000 -1.064 0.000) 1.064 4.028 ( 0.000 0.663 0.000) 0.663 4.259 ( 0.000 2.703 0.000) 2.703 4.406 ( 0.000 -6.067 0.000) 6.067 4.480 ( 0.000 -1.225 0.000) 1.225 4.495 ( 0.000 -0.957 0.000) 0.957 4.612 ( 0.000 -3.080 0.000) 3.080 4.705 ( 0.000 -0.397 0.000) 0.397 4.769 ( 0.000 -1.486 0.000) 1.486 4.878 ( 0.000 7.084 0.000) 7.084 4.911 ( 0.000 7.150 0.000) 7.150 5.035 ( 0.000 4.136 0.000) 4.136 5.059 ( 0.000 2.737 0.000) 2.737 5.160 ( 0.000 -5.869 0.000) 5.869 5.191 ( 0.000 2.701 0.000) 2.701 5.236 ( 0.000 1.757 0.000) 1.757 5.244 ( 0.000 3.232 0.000) 3.232 5.413 ( 0.000 1.170 0.000) 1.170 5.496 ( 0.000 2.301 0.000) 2.301 5.683 ( 0.000 -0.783 0.000) 0.783 5.854 ( 0.000 -4.631 0.000) 4.631 5.913 ( 0.000 0.079 0.000) 0.079 6.155 ( 0.000 -6.383 0.000) 6.383 7.093 ( 0.000 -6.378 0.000) 6.378 11.563 ( 0.000 -1.001 0.000) 1.001 11.602 ( 0.000 4.824 0.000) 4.824 11.699 ( 0.000 4.576 0.000) 4.576 11.768 ( 0.000 -1.401 0.000) 1.401 11.828 ( 0.000 -0.008 0.000) 0.008 11.906 ( 0.000 2.419 0.000) 2.419 12.004 ( 0.000 -1.431 0.000) 1.431 12.344 ( 0.000 -0.608 0.000) 0.608 15.844 ( 0.000 0.052 0.000) 0.052 15.852 ( 0.000 -4.151 0.000) 4.151 15.887 ( 0.000 -0.038 0.000) 0.038 15.941 ( 0.000 0.099 0.000) 0.099 16.031 ( 0.000 -1.520 0.000) 1.520 16.091 ( 0.000 -2.095 0.000) 2.095 16.134 ( 0.000 8.051 0.000) 8.051 16.189 ( 0.000 4.442 0.000) 4.442 16.231 ( 0.000 2.489 0.000) 2.489 16.275 ( 0.000 -1.526 0.000) 1.526 16.366 ( 0.000 -0.019 0.000) 0.019 16.550 ( 0.000 -2.994 0.000) 2.994 26.605 ( 0.000 -0.250 0.000) 0.250 26.626 ( 0.000 -0.658 0.000) 0.658 26.632 ( 0.000 -0.418 0.000) 0.418 26.641 ( 0.000 -0.212 0.000) 0.212 28.804 ( 0.000 -0.645 0.000) 0.645 28.965 ( 0.000 -1.334 0.000) 1.334 29.096 ( 0.000 -2.154 0.000) 2.154 29.194 ( 0.000 -3.250 0.000) 3.250 29.235 ( 0.000 3.206 0.000) 3.206 29.296 ( 0.000 1.829 0.000) 1.829 29.329 ( 0.000 5.706 0.000) 5.706 29.634 ( 0.000 -2.846 0.000) 2.846 29.639 ( 0.000 1.855 0.000) 1.855 30.319 ( 0.000 -6.329 0.000) 6.329 30.950 ( 0.000 -0.529 0.000) 0.529 31.434 ( 0.000 0.497 0.000) 0.497 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 17.077 14.816 0.000) 22.608 0.695 ( 17.038 16.064 0.000) 23.417 1.323 ( 31.464 29.677 0.000) 43.251 1.587 ( 2.690 14.489 0.000) 14.736 1.833 ( 5.578 4.002 0.000) 6.865 1.895 ( 1.108 0.096 0.000) 1.112 1.970 ( -2.043 3.844 0.000) 4.353 2.114 ( 2.533 3.370 0.000) 4.215 2.259 ( -6.630 -0.588 0.000) 6.656 2.379 ( -3.360 -0.270 0.000) 3.370 2.418 ( -2.830 0.289 0.000) 2.845 2.613 ( 0.652 -1.017 0.000) 1.208 2.654 ( -3.738 -1.095 0.000) 3.894 2.711 ( -2.227 0.269 0.000) 2.243 2.776 ( -0.996 0.143 0.000) 1.007 2.821 ( 4.222 -0.211 0.000) 4.228 2.851 ( -1.417 -0.367 0.000) 1.464 2.933 ( -13.103 19.215 0.000) 23.258 3.019 ( -1.786 0.429 0.000) 1.837 3.077 ( 5.652 3.246 0.000) 6.518 3.300 ( 3.218 -1.752 0.000) 3.664 3.318 ( 8.800 4.658 0.000) 9.957 3.493 ( -4.577 1.277 0.000) 4.752 3.569 ( -5.765 10.123 0.000) 11.650 3.929 ( -9.834 -0.632 0.000) 9.855 3.974 ( 0.432 -1.362 0.000) 1.429 4.270 ( 0.772 2.169 0.000) 2.302 4.382 ( -1.535 -5.070 0.000) 5.297 4.440 ( -2.199 -1.974 0.000) 2.955 4.442 ( -3.937 -1.488 0.000) 4.209 4.583 ( -4.652 0.955 0.000) 4.749 4.819 ( 1.631 6.091 0.000) 6.306 4.915 ( 4.306 3.082 0.000) 5.295 4.939 ( 2.655 7.118 0.000) 7.597 4.967 ( 6.415 -0.605 0.000) 6.444 5.025 ( -3.786 0.152 0.000) 3.789 5.103 ( 1.725 -2.700 0.000) 3.204 5.172 ( 0.301 -0.957 0.000) 1.003 5.188 ( 1.480 -2.965 0.000) 3.314 5.205 ( 1.331 1.852 0.000) 2.281 5.261 ( 1.250 2.829 0.000) 3.093 5.448 ( 1.057 0.104 0.000) 1.062 5.516 ( 1.591 0.626 0.000) 1.710 5.685 ( 0.318 -1.012 0.000) 1.061 5.879 ( -1.090 -1.273 0.000) 1.676 5.984 ( 9.519 -4.206 0.000) 10.407 5.987 ( -9.898 -1.787 0.000) 10.058 7.028 ( -6.258 -8.068 0.000) 10.211 11.592 ( 2.535 -0.461 0.000) 2.577 11.616 ( 1.344 4.679 0.000) 4.869 11.699 ( 0.387 3.731 0.000) 3.751 11.788 ( 0.735 0.368 0.000) 0.822 11.817 ( -1.045 0.632 0.000) 1.221 11.953 ( 3.738 1.723 0.000) 4.116 11.967 ( -3.184 -0.681 0.000) 3.256 12.340 ( -0.732 -1.616 0.000) 1.774 15.835 ( -0.894 -2.796 0.000) 2.936 15.838 ( -0.264 -0.563 0.000) 0.622 15.859 ( 0.385 -3.176 0.000) 3.199 15.972 ( -0.010 -0.877 0.000) 0.877 16.001 ( -2.123 -0.363 0.000) 2.154 16.071 ( -2.266 -2.066 0.000) 3.066 16.107 ( -1.199 5.374 0.000) 5.506 16.143 ( -3.692 1.524 0.000) 3.994 16.257 ( 4.444 4.938 0.000) 6.643 16.313 ( 1.935 -0.886 0.000) 2.128 16.506 ( 4.926 -3.326 0.000) 5.944 16.530 ( -1.733 -2.907 0.000) 3.384 26.609 ( 0.247 -0.441 0.000) 0.506 26.622 ( -0.170 -0.509 0.000) 0.536 26.641 ( 0.511 -0.567 0.000) 0.763 26.641 ( 0.148 -0.367 0.000) 0.396 28.814 ( 1.026 -0.690 0.000) 1.236 28.958 ( -0.732 -1.368 0.000) 1.552 29.141 ( 1.544 -3.007 0.000) 3.380 29.166 ( -1.653 -3.450 0.000) 3.826 29.253 ( 1.345 3.733 0.000) 3.967 29.293 ( -0.240 2.051 0.000) 2.065 29.357 ( 2.683 7.288 0.000) 7.766 29.644 ( 0.622 -0.637 0.000) 0.890 29.764 ( 10.199 0.404 0.000) 10.207 30.350 ( 2.911 -6.023 0.000) 6.690 30.821 ( -11.155 1.576 0.000) 11.266 31.079 ( -16.550 11.377 0.000) 20.083 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 19.085 9.359 0.000) 21.257 1.099 ( 19.774 6.119 0.000) 20.699 1.618 ( -1.250 10.691 0.000) 10.764 1.766 ( -6.835 6.002 0.000) 9.096 1.912 ( -0.132 -1.736 0.000) 1.741 1.928 ( -1.758 2.392 0.000) 2.969 2.084 ( 29.183 16.905 0.000) 33.726 2.182 ( 3.241 5.330 0.000) 6.238 2.210 ( 4.399 0.938 0.000) 4.498 2.348 ( -1.643 7.681 0.000) 7.854 2.369 ( 2.270 0.925 0.000) 2.451 2.532 ( -6.961 4.159 0.000) 8.109 2.597 ( -3.828 -1.459 0.000) 4.097 2.677 ( -0.221 1.504 0.000) 1.520 2.759 ( -0.500 -2.002 0.000) 2.063 2.763 ( -3.644 12.242 0.000) 12.772 2.813 ( -0.954 -0.178 0.000) 0.971 2.928 ( 4.991 -1.824 0.000) 5.314 2.971 ( -2.849 1.664 0.000) 3.299 3.189 ( 4.331 4.320 0.000) 6.117 3.333 ( -2.021 0.638 0.000) 2.119 3.423 ( -0.782 1.222 0.000) 1.451 3.481 ( 1.384 -0.126 0.000) 1.390 3.557 ( -21.738 2.143 0.000) 21.843 3.602 ( 10.136 3.807 0.000) 10.828 3.966 ( -3.024 -4.340 0.000) 5.289 4.288 ( 0.694 0.135 0.000) 0.707 4.321 ( -2.530 -2.631 0.000) 3.650 4.395 ( -1.487 -0.022 0.000) 1.488 4.414 ( -0.451 0.218 0.000) 0.501 4.562 ( 2.785 1.063 0.000) 2.981 4.851 ( 1.642 8.153 0.000) 8.317 4.864 ( -9.071 0.390 0.000) 9.079 4.926 ( -1.268 8.782 0.000) 8.873 5.015 ( 4.150 6.436 0.000) 7.658 5.105 ( 5.854 -2.827 0.000) 6.501 5.121 ( 1.356 1.275 0.000) 1.862 5.173 ( -1.852 2.557 0.000) 3.157 5.209 ( 0.939 -0.197 0.000) 0.959 5.242 ( 2.005 1.123 0.000) 2.298 5.292 ( 0.472 0.271 0.000) 0.544 5.417 ( -3.983 -1.814 0.000) 4.377 5.564 ( 3.144 -1.924 0.000) 3.686 5.700 ( 0.753 -2.580 0.000) 2.687 5.812 ( -6.299 -2.715 0.000) 6.859 5.835 ( -2.680 -0.497 0.000) 2.725 6.251 ( 14.288 -6.725 0.000) 15.792 6.836 ( -11.380 -8.590 0.000) 14.258 11.656 ( 2.311 4.256 0.000) 4.843 11.660 ( 3.583 1.087 0.000) 3.744 11.718 ( 1.280 1.929 0.000) 2.316 11.779 ( -1.192 4.326 0.000) 4.488 11.785 ( -1.890 2.144 0.000) 2.858 11.882 ( -4.404 0.379 0.000) 4.421 12.065 ( 6.440 -1.689 0.000) 6.658 12.300 ( -3.193 -3.063 0.000) 4.424 15.838 ( 0.718 -3.671 0.000) 3.741 15.841 ( 0.707 -0.337 0.000) 0.783 15.863 ( -0.066 -2.673 0.000) 2.674 15.945 ( -2.676 -1.943 0.000) 3.307 15.967 ( -0.730 -0.456 0.000) 0.861 16.001 ( -2.802 -0.369 0.000) 2.826 16.088 ( -0.582 3.138 0.000) 3.191 16.098 ( -1.087 0.987 0.000) 1.468 16.349 ( 3.642 3.935 0.000) 5.362 16.352 ( 1.718 -1.076 0.000) 2.027 16.491 ( -1.349 -2.239 0.000) 2.614 16.541 ( -0.781 0.134 0.000) 0.792 26.614 ( 0.222 -0.418 0.000) 0.474 26.620 ( -0.054 -0.436 0.000) 0.439 26.647 ( 0.307 -0.639 0.000) 0.709 26.650 ( 0.284 -0.644 0.000) 0.704 28.846 ( 1.820 -0.727 0.000) 1.960 28.931 ( -1.732 -1.127 0.000) 2.066 29.145 ( -0.300 -4.925 0.000) 4.934 29.151 ( -0.147 -3.846 0.000) 3.849 29.274 ( 0.564 5.100 0.000) 5.132 29.287 ( -0.306 3.016 0.000) 3.031 29.447 ( 5.531 10.194 0.000) 11.598 29.640 ( -1.481 4.712 0.000) 4.940 30.014 ( 12.355 -2.119 0.000) 12.535 30.445 ( 6.071 -4.717 0.000) 7.688 30.553 ( -13.117 -0.778 0.000) 13.140 30.810 ( -10.521 2.784 0.000) 10.883 ======================= Grid point 10 (8/60) ======================= q-point: (-0.50 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -3.394 4.496 0.000) 5.633 1.453 ( 3.394 4.496 0.000) 5.633 1.494 ( -6.818 7.186 0.000) 9.905 1.494 ( 6.818 7.186 0.000) 9.905 1.901 ( -0.199 0.360 0.000) 0.411 1.901 ( 0.199 0.360 0.000) 0.411 2.240 ( -2.076 5.058 0.000) 5.468 2.240 ( 2.076 5.058 0.000) 5.468 2.396 ( -5.091 9.237 0.000) 10.548 2.396 ( 5.091 9.237 0.000) 10.548 2.450 ( -8.847 1.443 0.000) 8.964 2.450 ( 8.847 1.443 0.000) 8.964 2.658 ( -7.657 4.964 0.000) 9.125 2.658 ( 7.657 4.964 0.000) 9.125 2.739 ( -2.237 -0.026 0.000) 2.237 2.739 ( 2.237 -0.026 0.000) 2.237 2.846 ( -7.981 4.667 0.000) 9.245 2.846 ( 7.981 4.667 0.000) 9.245 3.084 ( -13.370 0.140 0.000) 13.370 3.084 ( 13.370 0.140 0.000) 13.370 3.271 ( -3.643 3.375 0.000) 4.966 3.271 ( 3.643 3.375 0.000) 4.966 3.468 ( -1.543 0.782 0.000) 1.730 3.468 ( 1.543 0.782 0.000) 1.730 3.830 ( -9.294 -2.690 0.000) 9.676 3.830 ( 9.294 -2.690 0.000) 9.676 4.297 ( -0.332 -1.820 0.000) 1.850 4.297 ( 0.332 -1.820 0.000) 1.850 4.392 ( -0.985 1.876 0.000) 2.119 4.392 ( 0.985 1.876 0.000) 2.119 4.681 ( -7.599 0.273 0.000) 7.604 4.681 ( 7.599 0.273 0.000) 7.604 4.890 ( -1.890 8.938 0.000) 9.136 4.890 ( 1.890 8.938 0.000) 9.136 5.103 ( -3.788 4.918 0.000) 6.207 5.103 ( 3.788 4.918 0.000) 6.207 5.155 ( -0.741 1.447 0.000) 1.626 5.155 ( 0.741 1.447 0.000) 1.626 5.271 ( -2.667 2.541 0.000) 3.684 5.271 ( 2.667 2.541 0.000) 3.684 5.302 ( -5.299 -4.819 0.000) 7.163 5.302 ( 5.299 -4.819 0.000) 7.163 5.651 ( -4.690 -4.268 0.000) 6.341 5.651 ( 4.690 -4.268 0.000) 6.341 5.778 ( -2.212 -0.131 0.000) 2.216 5.778 ( 2.212 -0.131 0.000) 2.216 6.560 ( -14.130 -8.130 0.000) 16.302 6.560 ( 14.130 -8.130 0.000) 16.302 11.705 ( -1.637 2.801 0.000) 3.244 11.705 ( 1.637 2.801 0.000) 3.244 11.738 ( -2.290 3.400 0.000) 4.099 11.738 ( 2.290 3.400 0.000) 4.099 11.795 ( -3.269 1.858 0.000) 3.760 11.795 ( 3.269 1.858 0.000) 3.760 12.202 ( -5.856 -3.309 0.000) 6.726 12.202 ( 5.856 -3.309 0.000) 6.726 15.853 ( -0.543 -2.524 0.000) 2.582 15.853 ( 0.543 -2.524 0.000) 2.582 15.879 ( -2.650 -1.150 0.000) 2.889 15.879 ( 2.650 -1.150 0.000) 2.889 15.969 ( -0.721 -0.873 0.000) 1.133 15.969 ( 0.721 -0.873 0.000) 1.133 16.084 ( -0.223 1.677 0.000) 1.692 16.084 ( 0.223 1.677 0.000) 1.692 16.382 ( -0.628 0.131 0.000) 0.642 16.382 ( 0.628 0.131 0.000) 0.642 16.501 ( -2.153 0.790 0.000) 2.294 16.501 ( 2.153 0.790 0.000) 2.294 26.618 ( -0.120 -0.404 0.000) 0.422 26.618 ( 0.120 -0.404 0.000) 0.422 26.652 ( -0.084 -0.689 0.000) 0.694 26.652 ( 0.084 -0.689 0.000) 0.694 28.889 ( -2.120 -0.839 0.000) 2.280 28.889 ( 2.120 -0.839 0.000) 2.280 29.146 ( -0.209 -5.132 0.000) 5.136 29.146 ( 0.209 -5.132 0.000) 5.136 29.281 ( -0.259 4.401 0.000) 4.409 29.281 ( 0.259 4.401 0.000) 4.409 29.569 ( -5.117 9.663 0.000) 10.934 29.569 ( 5.117 9.663 0.000) 10.934 30.277 ( -12.548 -3.276 0.000) 12.968 30.277 ( 12.548 -3.276 0.000) 12.968 30.605 ( -8.741 -1.850 0.000) 8.934 30.605 ( 8.741 -1.850 0.000) 8.934 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 22.284 0.000) 22.284 0.984 ( 0.000 23.571 0.000) 23.571 1.598 ( 0.000 25.273 0.000) 25.273 1.890 ( 0.000 11.013 0.000) 11.013 1.890 ( 0.000 15.934 0.000) 15.934 1.906 ( 0.000 1.880 0.000) 1.880 2.105 ( 0.000 6.201 0.000) 6.201 2.144 ( 0.000 4.125 0.000) 4.125 2.329 ( 0.000 4.476 0.000) 4.476 2.387 ( 0.000 -1.162 0.000) 1.162 2.463 ( 0.000 -1.428 0.000) 1.428 2.578 ( 0.000 -2.457 0.000) 2.457 2.646 ( 0.000 -2.591 0.000) 2.591 2.708 ( 0.000 -2.134 0.000) 2.134 2.732 ( 0.000 -1.658 0.000) 1.658 2.802 ( 0.000 -0.932 0.000) 0.932 2.843 ( 0.000 -2.402 0.000) 2.402 3.058 ( 0.000 3.332 0.000) 3.332 3.069 ( 0.000 2.813 0.000) 2.813 3.215 ( 0.000 -1.719 0.000) 1.719 3.221 ( 0.000 -0.798 0.000) 0.798 3.408 ( 0.000 13.390 0.000) 13.390 3.542 ( 0.000 -0.913 0.000) 0.913 3.917 ( 0.000 -2.498 0.000) 2.498 4.047 ( 0.000 8.854 0.000) 8.854 4.047 ( 0.000 0.901 0.000) 0.901 4.247 ( 0.000 -9.773 0.000) 9.773 4.344 ( 0.000 6.088 0.000) 6.088 4.429 ( 0.000 -4.970 0.000) 4.970 4.465 ( 0.000 -0.157 0.000) 0.157 4.531 ( 0.000 -5.075 0.000) 5.075 4.678 ( 0.000 -5.640 0.000) 5.640 4.715 ( 0.000 0.500 0.000) 0.500 4.943 ( 0.000 -8.097 0.000) 8.097 5.094 ( 0.000 3.112 0.000) 3.112 5.095 ( 0.000 10.621 0.000) 10.621 5.161 ( 0.000 5.898 0.000) 5.898 5.162 ( 0.000 11.678 0.000) 11.678 5.267 ( 0.000 5.599 0.000) 5.599 5.298 ( 0.000 5.080 0.000) 5.080 5.330 ( 0.000 5.442 0.000) 5.442 5.434 ( 0.000 0.729 0.000) 0.729 5.563 ( 0.000 4.404 0.000) 4.404 5.663 ( 0.000 -1.388 0.000) 1.388 5.747 ( 0.000 -5.874 0.000) 5.874 5.909 ( 0.000 -0.563 0.000) 0.563 6.001 ( 0.000 -8.481 0.000) 8.481 6.912 ( 0.000 -12.087 0.000) 12.087 11.555 ( 0.000 0.127 0.000) 0.127 11.701 ( 0.000 4.024 0.000) 4.024 11.730 ( 0.000 -2.403 0.000) 2.403 11.802 ( 0.000 5.745 0.000) 5.745 11.819 ( 0.000 -1.115 0.000) 1.115 11.965 ( 0.000 3.237 0.000) 3.237 11.995 ( 0.000 1.693 0.000) 1.693 12.333 ( 0.000 -0.442 0.000) 0.442 15.796 ( 0.000 -1.593 0.000) 1.593 15.844 ( 0.000 -0.132 0.000) 0.132 15.890 ( 0.000 0.378 0.000) 0.378 15.947 ( 0.000 0.558 0.000) 0.558 16.022 ( 0.000 0.823 0.000) 0.823 16.054 ( 0.000 -1.583 0.000) 1.583 16.234 ( 0.000 -2.574 0.000) 2.574 16.277 ( 0.000 2.003 0.000) 2.003 16.281 ( 0.000 4.768 0.000) 4.768 16.283 ( 0.000 6.730 0.000) 6.730 16.362 ( 0.000 -0.430 0.000) 0.430 16.473 ( 0.000 -4.605 0.000) 4.605 26.601 ( 0.000 -0.096 0.000) 0.096 26.610 ( 0.000 -0.888 0.000) 0.888 26.621 ( 0.000 -0.703 0.000) 0.703 26.636 ( 0.000 -0.353 0.000) 0.353 28.792 ( 0.000 -0.365 0.000) 0.365 28.934 ( 0.000 -1.665 0.000) 1.665 29.066 ( 0.000 -1.110 0.000) 1.110 29.116 ( 0.000 -4.627 0.000) 4.627 29.266 ( 0.000 -0.314 0.000) 0.314 29.344 ( 0.000 3.035 0.000) 3.035 29.465 ( 0.000 7.758 0.000) 7.758 29.557 ( 0.000 -4.914 0.000) 4.914 29.688 ( 0.000 3.022 0.000) 3.022 30.151 ( 0.000 -10.454 0.000) 10.454 30.968 ( 0.000 2.937 0.000) 2.937 31.440 ( 0.000 -0.107 0.000) 0.107 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.17 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 6.874 20.158 0.000) 21.298 1.049 ( 10.586 19.174 0.000) 21.903 1.830 ( 16.234 15.396 0.000) 22.374 1.867 ( -2.030 9.348 0.000) 9.566 1.905 ( -0.040 3.154 0.000) 3.154 1.969 ( 4.832 8.226 0.000) 9.540 2.090 ( 2.700 11.783 0.000) 12.088 2.213 ( 5.234 6.669 0.000) 8.478 2.285 ( -7.038 4.131 0.000) 8.161 2.390 ( 0.497 3.176 0.000) 3.215 2.438 ( 4.468 2.779 0.000) 5.261 2.590 ( 0.581 -1.787 0.000) 1.880 2.630 ( -2.872 -1.562 0.000) 3.269 2.717 ( -1.072 -0.606 0.000) 1.231 2.758 ( 2.848 -5.107 0.000) 5.848 2.769 ( -2.618 0.118 0.000) 2.621 2.848 ( 0.226 0.305 0.000) 0.380 3.030 ( -2.185 0.745 0.000) 2.309 3.097 ( 3.081 -0.080 0.000) 3.082 3.200 ( -1.332 5.655 0.000) 5.810 3.278 ( 3.939 -0.067 0.000) 3.939 3.448 ( 3.293 10.110 0.000) 10.633 3.500 ( -3.505 -0.905 0.000) 3.620 3.819 ( -10.820 13.632 0.000) 17.404 3.899 ( -2.653 -3.110 0.000) 4.088 3.953 ( -8.937 -0.610 0.000) 8.958 4.262 ( 1.702 -6.673 0.000) 6.887 4.324 ( -1.673 2.710 0.000) 3.185 4.391 ( -2.370 -2.934 0.000) 3.772 4.413 ( -0.865 -0.044 0.000) 0.867 4.596 ( -2.649 -0.380 0.000) 2.677 4.821 ( 6.037 -3.954 0.000) 7.217 4.832 ( 14.345 -8.037 0.000) 16.444 5.007 ( 4.192 -6.131 0.000) 7.427 5.068 ( -4.609 3.575 0.000) 5.833 5.096 ( 0.522 8.545 0.000) 8.561 5.144 ( -0.039 3.790 0.000) 3.791 5.181 ( 1.678 11.052 0.000) 11.179 5.232 ( -2.849 6.905 0.000) 7.470 5.278 ( 0.804 5.178 0.000) 5.240 5.361 ( 0.886 6.617 0.000) 6.676 5.440 ( -0.481 -0.744 0.000) 0.886 5.558 ( -0.316 3.718 0.000) 3.731 5.655 ( -0.677 -2.372 0.000) 2.467 5.812 ( 3.976 -5.394 0.000) 6.701 5.900 ( -7.557 -5.733 0.000) 9.486 5.920 ( 2.748 -1.949 0.000) 3.369 6.837 ( -6.806 -11.648 0.000) 13.490 11.587 ( 2.850 0.044 0.000) 2.850 11.706 ( 0.517 3.163 0.000) 3.205 11.764 ( 2.828 -2.424 0.000) 3.724 11.794 ( -0.196 5.773 0.000) 5.776 11.828 ( 0.728 0.221 0.000) 0.761 11.972 ( -2.057 2.276 0.000) 3.068 12.006 ( 2.599 3.101 0.000) 4.046 12.309 ( -2.314 -1.234 0.000) 2.622 15.803 ( 0.562 -1.385 0.000) 1.495 15.816 ( -3.521 0.693 0.000) 3.588 15.846 ( 0.129 0.014 0.000) 0.130 15.958 ( -0.688 -0.627 0.000) 0.931 15.997 ( -2.069 0.591 0.000) 2.152 16.037 ( -1.655 -1.339 0.000) 2.129 16.158 ( -3.513 -0.149 0.000) 3.516 16.214 ( -2.918 5.015 0.000) 5.802 16.295 ( 1.219 -0.609 0.000) 1.363 16.361 ( 3.651 5.150 0.000) 6.313 16.457 ( -1.208 -4.191 0.000) 4.362 16.468 ( 5.642 -1.262 0.000) 5.781 26.603 ( 0.128 -0.168 0.000) 0.211 26.609 ( -0.041 -0.749 0.000) 0.750 26.627 ( 0.409 -0.811 0.000) 0.908 26.635 ( -0.027 -0.331 0.000) 0.332 28.801 ( 0.909 -0.522 0.000) 1.048 28.927 ( -0.641 -1.600 0.000) 1.723 29.085 ( 0.321 -2.869 0.000) 2.886 29.096 ( -1.606 -3.864 0.000) 4.185 29.288 ( 2.536 0.054 0.000) 2.537 29.340 ( 0.048 2.719 0.000) 2.720 29.519 ( 5.071 8.951 0.000) 10.287 29.614 ( 4.601 -2.772 0.000) 5.372 29.777 ( 7.054 0.729 0.000) 7.092 30.195 ( 4.245 -9.262 0.000) 10.188 30.846 ( -10.984 2.734 0.000) 11.319 31.233 ( -15.897 4.452 0.000) 16.509 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 13.695 11.481 0.000) 17.870 1.328 ( 14.487 13.942 0.000) 20.106 1.787 ( -6.208 4.007 0.000) 7.389 1.904 ( -8.326 8.294 0.000) 11.752 1.908 ( 0.367 2.885 0.000) 2.908 1.973 ( -2.967 2.059 0.000) 3.611 2.248 ( 7.702 3.376 0.000) 8.409 2.311 ( 3.325 7.629 0.000) 8.322 2.397 ( 6.944 2.224 0.000) 7.291 2.488 ( 16.590 19.945 0.000) 25.943 2.520 ( 0.211 6.284 0.000) 6.288 2.549 ( -3.546 -0.217 0.000) 3.553 2.579 ( -0.668 0.422 0.000) 0.790 2.713 ( -1.244 -2.178 0.000) 2.508 2.747 ( 4.240 6.913 0.000) 8.110 2.806 ( 2.996 0.033 0.000) 2.996 2.868 ( 2.129 -2.211 0.000) 3.069 2.993 ( -1.678 0.122 0.000) 1.683 3.081 ( -4.495 11.562 0.000) 12.405 3.228 ( 3.597 1.031 0.000) 3.742 3.343 ( 0.762 0.500 0.000) 0.911 3.427 ( -2.241 -0.912 0.000) 2.420 3.500 ( 0.435 3.955 0.000) 3.979 3.625 ( -18.181 4.014 0.000) 18.619 3.731 ( 1.706 8.608 0.000) 8.775 3.863 ( -2.753 -4.991 0.000) 5.700 4.278 ( -0.330 -1.862 0.000) 1.891 4.287 ( -1.401 -0.168 0.000) 1.411 4.390 ( 1.546 -2.033 0.000) 2.555 4.402 ( -0.202 0.784 0.000) 0.810 4.590 ( 2.398 1.140 0.000) 2.655 4.891 ( -9.116 2.410 0.000) 9.429 4.957 ( 6.710 -3.083 0.000) 7.385 5.049 ( 5.008 -3.847 0.000) 6.315 5.074 ( 2.115 0.938 0.000) 2.313 5.136 ( 2.899 0.970 0.000) 3.057 5.169 ( 1.229 5.543 0.000) 5.677 5.189 ( -1.471 2.404 0.000) 2.818 5.230 ( 2.737 10.275 0.000) 10.633 5.290 ( 0.171 3.417 0.000) 3.422 5.356 ( -1.643 7.633 0.000) 7.808 5.378 ( -5.153 -2.214 0.000) 5.609 5.558 ( 0.588 1.886 0.000) 1.975 5.635 ( -1.341 -3.540 0.000) 3.786 5.770 ( -3.136 -1.448 0.000) 3.454 5.818 ( -1.989 -1.293 0.000) 2.372 6.098 ( 11.855 -8.109 0.000) 14.363 6.637 ( -11.468 -11.221 0.000) 16.045 11.661 ( 3.616 -0.449 0.000) 3.643 11.721 ( 0.673 1.324 0.000) 1.485 11.796 ( 0.555 4.221 0.000) 4.257 11.837 ( 3.200 1.600 0.000) 3.578 11.839 ( -0.056 2.303 0.000) 2.304 11.919 ( -2.515 4.327 0.000) 5.005 12.055 ( 2.537 1.344 0.000) 2.872 12.236 ( -4.354 -2.746 0.000) 5.148 15.783 ( 0.216 -1.173 0.000) 1.193 15.817 ( 0.465 -1.187 0.000) 1.275 15.846 ( -0.000 0.241 0.000) 0.241 15.917 ( -2.705 -1.138 0.000) 2.935 15.957 ( -1.130 -0.199 0.000) 1.148 15.992 ( -2.083 -0.385 0.000) 2.118 16.115 ( -0.771 0.358 0.000) 0.850 16.157 ( -2.416 3.193 0.000) 4.004 16.325 ( 1.491 -1.222 0.000) 1.928 16.394 ( -1.196 -0.816 0.000) 1.448 16.469 ( 3.000 1.446 0.000) 3.330 16.543 ( 1.274 -0.251 0.000) 1.299 26.606 ( 0.164 -0.321 0.000) 0.361 26.609 ( 0.028 -0.600 0.000) 0.600 26.635 ( 0.270 -0.842 0.000) 0.884 26.636 ( 0.097 -0.498 0.000) 0.508 28.830 ( 1.730 -0.728 0.000) 1.877 28.906 ( -1.370 -1.311 0.000) 1.896 29.063 ( -1.161 -3.733 0.000) 3.910 29.070 ( -1.155 -4.276 0.000) 4.429 29.346 ( 1.986 2.082 0.000) 2.877 29.349 ( 0.687 3.063 0.000) 3.139 29.664 ( 7.295 11.800 0.000) 13.873 29.715 ( 4.076 1.532 0.000) 4.355 29.946 ( 8.846 -5.181 0.000) 10.252 30.341 ( 9.402 -5.176 0.000) 10.733 30.540 ( -16.445 1.036 0.000) 16.477 30.886 ( -15.543 3.986 0.000) 16.046 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -7.860 5.589 0.000) 9.645 1.554 ( 7.860 5.589 0.000) 9.645 1.665 ( -9.073 9.874 0.000) 13.410 1.665 ( 9.073 9.874 0.000) 13.410 1.925 ( -1.402 2.214 0.000) 2.621 1.925 ( 1.402 2.214 0.000) 2.621 2.358 ( -0.607 6.939 0.000) 6.965 2.358 ( 0.607 6.939 0.000) 6.965 2.473 ( -4.486 1.412 0.000) 4.703 2.473 ( 4.486 1.412 0.000) 4.703 2.521 ( -2.319 2.595 0.000) 3.480 2.521 ( 2.319 2.595 0.000) 3.480 2.703 ( -0.914 -0.616 0.000) 1.102 2.703 ( 0.914 -0.616 0.000) 1.102 2.880 ( -4.750 7.734 0.000) 9.076 2.880 ( 4.750 7.734 0.000) 9.076 2.946 ( -2.614 6.973 0.000) 7.447 2.946 ( 2.614 6.973 0.000) 7.447 3.154 ( -19.878 9.369 0.000) 21.975 3.154 ( 19.878 9.369 0.000) 21.975 3.300 ( -3.129 -1.235 0.000) 3.364 3.300 ( 3.129 -1.235 0.000) 3.364 3.477 ( -1.771 0.592 0.000) 1.867 3.477 ( 1.771 0.592 0.000) 1.867 3.799 ( -3.306 0.568 0.000) 3.355 3.799 ( 3.306 0.568 0.000) 3.355 4.272 ( -0.018 -0.664 0.000) 0.665 4.272 ( 0.018 -0.664 0.000) 0.665 4.403 ( -0.157 -0.603 0.000) 0.623 4.403 ( 0.158 -0.603 0.000) 0.623 4.703 ( -7.690 1.858 0.000) 7.912 4.703 ( 7.690 1.858 0.000) 7.912 5.080 ( -2.549 7.975 0.000) 8.372 5.080 ( 2.549 7.975 0.000) 8.372 5.125 ( -3.614 -10.365 0.000) 10.977 5.125 ( 3.614 -10.365 0.000) 10.977 5.184 ( -1.140 3.373 0.000) 3.561 5.184 ( 1.140 3.373 0.000) 3.561 5.278 ( -2.099 6.297 0.000) 6.638 5.278 ( 2.099 6.297 0.000) 6.638 5.310 ( -2.435 3.703 0.000) 4.432 5.310 ( 2.435 3.703 0.000) 4.432 5.591 ( -2.345 -0.962 0.000) 2.535 5.591 ( 2.345 -0.962 0.000) 2.535 5.769 ( -1.973 -0.668 0.000) 2.083 5.769 ( 1.973 -0.668 0.000) 2.083 6.370 ( -13.118 -10.427 0.000) 16.757 6.370 ( 13.118 -10.427 0.000) 16.757 11.719 ( -1.331 -0.647 0.000) 1.480 11.719 ( 1.331 -0.647 0.000) 1.480 11.817 ( -1.524 3.482 0.000) 3.800 11.817 ( 1.524 3.482 0.000) 3.800 11.883 ( -1.205 6.023 0.000) 6.142 11.883 ( 1.205 6.023 0.000) 6.142 12.134 ( -4.751 -2.640 0.000) 5.435 12.134 ( 4.751 -2.640 0.000) 5.435 15.805 ( -1.309 -1.544 0.000) 2.024 15.805 ( 1.309 -1.544 0.000) 2.024 15.865 ( -1.833 -0.378 0.000) 1.872 15.865 ( 1.833 -0.378 0.000) 1.872 15.957 ( -1.036 -0.321 0.000) 1.084 15.957 ( 1.036 -0.321 0.000) 1.084 16.118 ( -1.057 1.330 0.000) 1.698 16.118 ( 1.057 1.330 0.000) 1.698 16.359 ( -1.695 -1.585 0.000) 2.321 16.359 ( 1.695 -1.585 0.000) 2.321 16.531 ( -2.111 1.472 0.000) 2.574 16.531 ( 2.111 1.472 0.000) 2.574 26.609 ( -0.063 -0.468 0.000) 0.473 26.609 ( 0.063 -0.468 0.000) 0.473 26.637 ( -0.001 -0.726 0.000) 0.726 26.637 ( 0.001 -0.726 0.000) 0.726 28.870 ( -1.898 -0.943 0.000) 2.119 28.870 ( 1.898 -0.943 0.000) 2.119 29.053 ( -0.233 -4.311 0.000) 4.318 29.053 ( 0.233 -4.311 0.000) 4.318 29.362 ( -0.235 3.387 0.000) 3.395 29.362 ( 0.235 3.387 0.000) 3.395 29.758 ( -0.772 7.822 0.000) 7.860 29.758 ( 0.772 7.822 0.000) 7.860 30.195 ( -14.812 -3.639 0.000) 15.253 30.195 ( 14.812 -3.639 0.000) 15.253 30.582 ( -12.926 -0.351 0.000) 12.931 30.582 ( 12.926 -0.351 0.000) 12.931 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 19.520 0.000) 19.520 1.399 ( 0.000 18.825 0.000) 18.825 1.853 ( 0.000 5.247 0.000) 5.247 1.968 ( 0.000 4.686 0.000) 4.686 2.036 ( 0.000 -1.142 0.000) 1.142 2.077 ( 0.000 7.026 0.000) 7.026 2.228 ( 0.000 6.310 0.000) 6.310 2.253 ( 0.000 7.234 0.000) 7.234 2.431 ( 0.000 -1.715 0.000) 1.715 2.458 ( 0.000 4.305 0.000) 4.305 2.486 ( 0.000 -4.809 0.000) 4.809 2.519 ( 0.000 3.258 0.000) 3.258 2.603 ( 0.000 2.350 0.000) 2.350 2.650 ( 0.000 -3.835 0.000) 3.835 2.689 ( 0.000 -2.167 0.000) 2.167 2.762 ( 0.000 -2.848 0.000) 2.848 2.870 ( 0.000 8.141 0.000) 8.141 3.098 ( 0.000 0.824 0.000) 0.824 3.141 ( 0.000 4.455 0.000) 4.455 3.191 ( 0.000 0.612 0.000) 0.612 3.251 ( 0.000 4.459 0.000) 4.459 3.517 ( 0.000 -1.706 0.000) 1.706 3.587 ( 0.000 3.787 0.000) 3.787 3.849 ( 0.000 -3.641 0.000) 3.641 3.987 ( 0.000 -10.137 0.000) 10.137 4.082 ( 0.000 -5.198 0.000) 5.198 4.205 ( 0.000 7.088 0.000) 7.088 4.351 ( 0.000 -1.766 0.000) 1.766 4.431 ( 0.000 -4.426 0.000) 4.426 4.474 ( 0.000 1.076 0.000) 1.076 4.478 ( 0.000 6.203 0.000) 6.203 4.584 ( 0.000 -4.362 0.000) 4.362 4.712 ( 0.000 -0.690 0.000) 0.690 4.761 ( 0.000 -7.991 0.000) 7.991 5.165 ( 0.000 4.170 0.000) 4.170 5.258 ( 0.000 6.083 0.000) 6.083 5.261 ( 0.000 4.607 0.000) 4.607 5.391 ( 0.000 9.141 0.000) 9.141 5.401 ( 0.000 -0.558 0.000) 0.558 5.429 ( 0.000 9.982 0.000) 9.982 5.429 ( 0.000 7.653 0.000) 7.653 5.469 ( 0.000 3.531 0.000) 3.531 5.624 ( 0.000 -1.791 0.000) 1.791 5.645 ( 0.000 -4.037 0.000) 4.037 5.659 ( 0.000 5.305 0.000) 5.305 5.881 ( 0.000 -2.210 0.000) 2.210 5.888 ( 0.000 -1.732 0.000) 1.732 6.632 ( 0.000 -16.430 0.000) 16.430 11.567 ( 0.000 1.027 0.000) 1.027 11.680 ( 0.000 -2.610 0.000) 2.610 11.731 ( 0.000 -0.204 0.000) 0.204 11.785 ( 0.000 -2.185 0.000) 2.185 11.911 ( 0.000 5.239 0.000) 5.239 12.018 ( 0.000 1.977 0.000) 1.977 12.085 ( 0.000 6.666 0.000) 6.666 12.325 ( 0.000 -0.717 0.000) 0.717 15.785 ( 0.000 0.258 0.000) 0.258 15.837 ( 0.000 -0.600 0.000) 0.600 15.904 ( 0.000 1.067 0.000) 1.067 15.960 ( 0.000 0.464 0.000) 0.464 16.035 ( 0.000 -0.076 0.000) 0.076 16.063 ( 0.000 3.264 0.000) 3.264 16.178 ( 0.000 -3.160 0.000) 3.160 16.306 ( 0.000 1.059 0.000) 1.059 16.342 ( 0.000 -3.252 0.000) 3.252 16.350 ( 0.000 -0.794 0.000) 0.794 16.368 ( 0.000 4.030 0.000) 4.030 16.420 ( 0.000 1.622 0.000) 1.622 26.595 ( 0.000 -0.593 0.000) 0.593 26.603 ( 0.000 0.254 0.000) 0.254 26.607 ( 0.000 -0.751 0.000) 0.751 26.628 ( 0.000 -0.427 0.000) 0.427 28.799 ( 0.000 1.301 0.000) 1.301 28.908 ( 0.000 -0.809 0.000) 0.809 29.024 ( 0.000 -4.551 0.000) 4.551 29.033 ( 0.000 -3.031 0.000) 3.031 29.242 ( 0.000 -0.886 0.000) 0.886 29.417 ( 0.000 4.702 0.000) 4.702 29.451 ( 0.000 -5.721 0.000) 5.721 29.608 ( 0.000 6.404 0.000) 6.404 29.744 ( 0.000 2.376 0.000) 2.376 29.935 ( 0.000 -11.230 0.000) 11.230 31.069 ( 0.000 7.104 0.000) 7.104 31.420 ( 0.000 -2.233 0.000) 2.233 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 6.656 17.175 0.000) 18.420 1.418 ( 2.581 17.985 0.000) 18.169 1.914 ( -4.408 1.006 0.000) 4.521 1.977 ( 7.575 1.270 0.000) 7.680 2.009 ( -1.056 3.216 0.000) 3.385 2.090 ( 1.859 8.140 0.000) 8.349 2.275 ( 5.215 5.905 0.000) 7.878 2.326 ( -6.654 0.915 0.000) 6.716 2.344 ( 6.306 6.803 0.000) 9.276 2.498 ( 2.487 -4.525 0.000) 5.163 2.553 ( 4.866 3.123 0.000) 5.782 2.570 ( -0.989 -5.190 0.000) 5.283 2.621 ( 4.437 9.877 0.000) 10.828 2.661 ( 2.458 -3.626 0.000) 4.381 2.681 ( -0.037 -2.047 0.000) 2.048 2.795 ( 3.194 0.897 0.000) 3.318 2.902 ( 1.681 7.918 0.000) 8.095 3.060 ( -5.351 3.133 0.000) 6.201 3.087 ( 0.299 -1.010 0.000) 1.054 3.238 ( 3.019 2.012 0.000) 3.628 3.321 ( 4.943 5.092 0.000) 7.096 3.456 ( -5.266 -3.402 0.000) 6.270 3.612 ( 2.042 4.227 0.000) 4.695 3.829 ( -1.578 -2.804 0.000) 3.217 3.916 ( -6.724 -4.175 0.000) 7.914 4.071 ( -8.434 11.895 0.000) 14.582 4.137 ( 4.687 -6.484 0.000) 8.001 4.343 ( -3.524 -0.325 0.000) 3.539 4.347 ( -0.301 -1.016 0.000) 1.059 4.455 ( -1.025 3.039 0.000) 3.207 4.566 ( -0.603 -2.850 0.000) 2.913 4.684 ( 9.941 -6.628 0.000) 11.948 4.751 ( 3.518 -2.756 0.000) 4.469 4.820 ( 4.534 -9.191 0.000) 10.248 5.151 ( -5.515 5.015 0.000) 7.454 5.209 ( -0.104 3.362 0.000) 3.364 5.254 ( -0.159 6.460 0.000) 6.462 5.363 ( -2.884 1.941 0.000) 3.476 5.392 ( -0.455 6.231 0.000) 6.248 5.427 ( -1.118 3.925 0.000) 4.081 5.433 ( 1.023 11.493 0.000) 11.538 5.509 ( 2.833 3.785 0.000) 4.728 5.591 ( -2.658 -1.382 0.000) 2.995 5.643 ( -0.974 4.166 0.000) 4.278 5.717 ( 5.419 -3.051 0.000) 6.219 5.828 ( -3.840 -0.213 0.000) 3.846 5.885 ( 0.155 -2.028 0.000) 2.034 6.576 ( -5.331 -15.118 0.000) 16.030 11.595 ( 2.478 0.817 0.000) 2.609 11.710 ( 2.634 -2.875 0.000) 3.899 11.727 ( -0.187 -0.136 0.000) 0.231 11.806 ( 1.532 -2.348 0.000) 2.803 11.909 ( 0.251 5.775 0.000) 5.780 12.054 ( 2.461 1.548 0.000) 2.907 12.071 ( -1.217 6.834 0.000) 6.942 12.293 ( -2.847 -0.621 0.000) 2.914 15.794 ( 0.747 0.316 0.000) 0.811 15.842 ( 0.455 -0.445 0.000) 0.637 15.848 ( -3.658 2.273 0.000) 4.307 15.947 ( -1.638 -0.604 0.000) 1.745 16.022 ( -1.191 -0.065 0.000) 1.193 16.032 ( -2.683 2.986 0.000) 4.014 16.134 ( -2.599 -2.208 0.000) 3.411 16.270 ( -4.220 -0.656 0.000) 4.271 16.300 ( 0.752 1.150 0.000) 1.373 16.399 ( -0.213 -0.209 0.000) 0.299 16.439 ( 5.046 -1.946 0.000) 5.408 16.441 ( 2.690 2.699 0.000) 3.811 26.596 ( 0.111 -0.495 0.000) 0.507 26.603 ( 0.036 0.221 0.000) 0.223 26.611 ( 0.346 -0.795 0.000) 0.867 26.628 ( -0.028 -0.398 0.000) 0.399 28.803 ( 0.538 0.936 0.000) 1.080 28.903 ( -0.455 -0.670 0.000) 0.810 29.018 ( -0.702 -4.042 0.000) 4.102 29.019 ( -1.443 -4.232 0.000) 4.472 29.284 ( 3.963 0.424 0.000) 3.985 29.403 ( -0.520 4.001 0.000) 4.035 29.530 ( 6.212 -5.658 0.000) 8.403 29.676 ( 6.267 5.630 0.000) 8.424 29.777 ( 2.366 -0.356 0.000) 2.392 30.025 ( 8.241 -7.177 0.000) 10.928 30.945 ( -11.170 7.175 0.000) 13.276 31.269 ( -12.933 -0.505 0.000) 12.943 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 6.532 13.140 0.000) 14.675 1.594 ( 10.132 12.184 0.000) 15.847 1.810 ( -5.219 0.364 0.000) 5.232 1.994 ( -3.601 -0.364 0.000) 3.620 2.001 ( 0.129 5.967 0.000) 5.969 2.087 ( -6.065 10.185 0.000) 11.854 2.340 ( 8.837 5.747 0.000) 10.542 2.430 ( 6.818 1.274 0.000) 6.936 2.462 ( 4.181 7.016 0.000) 8.167 2.524 ( -1.173 -2.929 0.000) 3.155 2.534 ( -1.112 -1.268 0.000) 1.686 2.600 ( 0.416 -0.229 0.000) 0.475 2.655 ( 1.631 -1.302 0.000) 2.087 2.688 ( -0.512 0.341 0.000) 0.616 2.789 ( 3.581 -3.427 0.000) 4.957 2.907 ( 3.974 5.755 0.000) 6.994 2.979 ( 0.645 -1.458 0.000) 1.594 2.980 ( 9.004 10.149 0.000) 13.568 3.109 ( 0.798 -2.978 0.000) 3.083 3.292 ( 2.198 5.775 0.000) 6.179 3.320 ( -6.724 -6.340 0.000) 9.242 3.445 ( 6.529 7.684 0.000) 10.083 3.641 ( -0.307 6.428 0.000) 6.435 3.689 ( -12.301 3.126 0.000) 12.692 3.829 ( 0.141 1.513 0.000) 1.520 3.932 ( -4.437 12.599 0.000) 13.357 4.235 ( 3.548 -3.433 0.000) 4.937 4.286 ( -1.560 0.098 0.000) 1.563 4.345 ( 0.222 -2.106 0.000) 2.117 4.415 ( -2.505 0.151 0.000) 2.509 4.595 ( 3.872 -1.404 0.000) 4.119 4.833 ( 3.619 -7.243 0.000) 8.096 4.842 ( 4.306 -12.878 0.000) 13.579 4.940 ( 6.580 -8.177 0.000) 10.496 4.959 ( -10.272 4.180 0.000) 11.090 5.227 ( -2.951 0.997 0.000) 3.115 5.263 ( 1.234 6.808 0.000) 6.919 5.289 ( -0.833 0.990 0.000) 1.293 5.369 ( -1.508 4.233 0.000) 4.494 5.378 ( -3.126 5.523 0.000) 6.346 5.472 ( 2.152 12.003 0.000) 12.195 5.541 ( -1.405 7.836 0.000) 7.961 5.569 ( 2.142 -1.712 0.000) 2.743 5.617 ( -1.291 3.331 0.000) 3.573 5.761 ( -1.941 1.362 0.000) 2.371 5.789 ( -0.285 -1.357 0.000) 1.387 5.962 ( 8.245 -5.711 0.000) 10.030 6.410 ( -9.885 -12.229 0.000) 15.725 11.657 ( 2.951 0.233 0.000) 2.960 11.725 ( -0.193 -0.125 0.000) 0.230 11.779 ( 3.240 -3.233 0.000) 4.577 11.833 ( 0.620 -2.437 0.000) 2.515 11.935 ( 2.389 6.281 0.000) 6.720 12.042 ( -1.388 6.901 0.000) 7.040 12.095 ( 1.286 1.732 0.000) 2.157 12.211 ( -4.563 -0.126 0.000) 4.565 15.795 ( -0.893 2.038 0.000) 2.225 15.811 ( 0.570 0.467 0.000) 0.737 15.852 ( 0.329 0.109 0.000) 0.347 15.899 ( -2.311 -0.745 0.000) 2.428 15.971 ( -2.285 1.847 0.000) 2.938 15.989 ( -1.772 0.079 0.000) 1.774 16.099 ( -0.534 -1.984 0.000) 2.054 16.179 ( -4.025 -1.531 0.000) 4.306 16.326 ( 1.472 1.644 0.000) 2.207 16.382 ( -1.043 1.235 0.000) 1.617 16.501 ( 2.518 0.700 0.000) 2.613 16.521 ( 2.333 -2.161 0.000) 3.180 26.599 ( 0.183 -0.319 0.000) 0.368 26.604 ( -0.005 0.093 0.000) 0.093 26.619 ( 0.339 -0.777 0.000) 0.848 26.627 ( -0.074 -0.454 0.000) 0.460 28.824 ( 1.431 0.346 0.000) 1.472 28.887 ( -1.056 -0.401 0.000) 1.129 28.987 ( -1.151 -4.260 0.000) 4.413 28.995 ( -1.202 -3.343 0.000) 3.553 29.375 ( 3.588 1.657 0.000) 3.953 29.408 ( 0.746 3.361 0.000) 3.443 29.671 ( 6.217 -5.578 0.000) 8.352 29.799 ( 0.921 -7.576 0.000) 7.632 29.897 ( 12.746 9.829 0.000) 16.096 30.262 ( 13.312 -3.190 0.000) 13.689 30.626 ( -17.723 7.347 0.000) 19.185 30.934 ( -17.126 0.578 0.000) 17.136 ======================= Grid point 24 (16/60) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -6.533 6.200 0.000) 9.006 1.668 ( 6.533 6.200 0.000) 9.006 1.831 ( -9.951 5.147 0.000) 11.204 1.831 ( 9.951 5.147 0.000) 11.204 2.014 ( -1.246 8.360 0.000) 8.453 2.014 ( 1.246 8.360 0.000) 8.453 2.473 ( -2.896 0.552 0.000) 2.948 2.473 ( 2.896 0.552 0.000) 2.948 2.510 ( -0.403 4.995 0.000) 5.012 2.510 ( 0.403 4.995 0.000) 5.012 2.557 ( -3.786 2.365 0.000) 4.464 2.557 ( 3.786 2.365 0.000) 4.464 2.687 ( -0.176 -0.727 0.000) 0.748 2.687 ( 0.176 -0.727 0.000) 0.748 2.858 ( -4.656 -3.239 0.000) 5.672 2.858 ( 4.656 -3.239 0.000) 5.672 3.083 ( -3.838 -0.559 0.000) 3.878 3.083 ( 3.838 -0.559 0.000) 3.878 3.190 ( -6.585 -6.955 0.000) 9.577 3.190 ( 6.585 -6.955 0.000) 9.577 3.409 ( -11.340 12.691 0.000) 17.019 3.409 ( 11.340 12.691 0.000) 17.019 3.581 ( -5.202 10.267 0.000) 11.510 3.581 ( 5.202 10.267 0.000) 11.510 3.861 ( -2.541 5.978 0.000) 6.495 3.861 ( 2.541 5.978 0.000) 6.495 4.273 ( -0.354 0.961 0.000) 1.024 4.273 ( 0.354 0.961 0.000) 1.025 4.364 ( -1.808 -3.760 0.000) 4.172 4.364 ( 1.808 -3.760 0.000) 4.172 4.735 ( -8.874 -0.613 0.000) 8.896 4.735 ( 8.874 -0.613 0.000) 8.896 4.887 ( -0.935 -10.769 0.000) 10.810 4.887 ( 0.935 -10.769 0.000) 10.810 5.090 ( -7.271 -4.622 0.000) 8.616 5.090 ( 7.271 -4.622 0.000) 8.616 5.309 ( -2.886 5.975 0.000) 6.636 5.309 ( 2.886 5.975 0.000) 6.636 5.329 ( -2.181 4.678 0.000) 5.161 5.329 ( 2.181 4.678 0.000) 5.161 5.512 ( -1.526 10.709 0.000) 10.817 5.512 ( 1.526 10.709 0.000) 10.817 5.597 ( -0.641 0.858 0.000) 1.071 5.597 ( 0.641 0.858 0.000) 1.071 5.758 ( -1.456 0.067 0.000) 1.457 5.758 ( 1.456 0.067 0.000) 1.457 6.179 ( -11.144 -9.088 0.000) 14.380 6.179 ( 11.144 -9.088 0.000) 14.380 11.708 ( -1.589 -0.182 0.000) 1.599 11.708 ( 1.589 -0.182 0.000) 1.599 11.826 ( -1.195 -2.346 0.000) 2.633 11.826 ( 1.195 -2.346 0.000) 2.633 12.002 ( -2.902 5.995 0.000) 6.660 12.002 ( 2.902 5.995 0.000) 6.660 12.127 ( -2.528 1.302 0.000) 2.844 12.127 ( 2.528 1.302 0.000) 2.844 15.803 ( -1.091 1.179 0.000) 1.606 15.803 ( 1.091 1.179 0.000) 1.606 15.863 ( -1.025 0.047 0.000) 1.026 15.863 ( 1.025 0.047 0.000) 1.026 15.957 ( -0.858 0.437 0.000) 0.963 15.957 ( 0.858 0.437 0.000) 0.963 16.113 ( -1.906 -2.085 0.000) 2.825 16.113 ( 1.906 -2.085 0.000) 2.825 16.357 ( -1.341 1.827 0.000) 2.266 16.357 ( 1.341 1.827 0.000) 2.266 16.537 ( -0.662 -1.002 0.000) 1.201 16.537 ( 0.662 -1.002 0.000) 1.201 26.603 ( -0.110 -0.114 0.000) 0.159 26.603 ( 0.110 -0.114 0.000) 0.159 26.624 ( -0.187 -0.630 0.000) 0.657 26.624 ( 0.187 -0.630 0.000) 0.657 28.858 ( -1.601 -0.083 0.000) 1.603 28.858 ( 1.601 -0.083 0.000) 1.603 28.977 ( -0.275 -3.566 0.000) 3.577 28.977 ( 0.275 -3.566 0.000) 3.577 29.417 ( -0.417 2.810 0.000) 2.841 29.417 ( 0.417 2.810 0.000) 2.841 29.773 ( -3.136 -5.986 0.000) 6.758 29.773 ( 3.136 -5.986 0.000) 6.758 30.235 ( -18.005 7.740 0.000) 19.598 30.235 ( 18.005 7.740 0.000) 19.598 30.576 ( -16.001 -0.892 0.000) 16.026 30.576 ( 16.001 -0.892 0.000) 16.026 ======================= Grid point 28 (17/60) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 0.000 15.964 0.000) 15.964 1.699 ( 0.000 11.839 0.000) 11.839 1.855 ( 0.000 -4.242 0.000) 4.242 1.928 ( 0.000 -9.190 0.000) 9.190 2.087 ( 0.000 7.744 0.000) 7.744 2.240 ( 0.000 9.274 0.000) 9.274 2.276 ( 0.000 -11.366 0.000) 11.366 2.338 ( 0.000 4.577 0.000) 4.577 2.388 ( 0.000 -3.615 0.000) 3.615 2.418 ( 0.000 9.113 0.000) 9.113 2.443 ( 0.000 -5.389 0.000) 5.389 2.551 ( 0.000 -1.792 0.000) 1.792 2.584 ( 0.000 -1.288 0.000) 1.288 2.614 ( 0.000 -2.508 0.000) 2.508 2.654 ( 0.000 0.174 0.000) 0.174 2.701 ( 0.000 -3.215 0.000) 3.215 3.042 ( 0.000 4.471 0.000) 4.471 3.091 ( 0.000 -1.407 0.000) 1.407 3.244 ( 0.000 6.162 0.000) 6.162 3.330 ( 0.000 13.144 0.000) 13.144 3.342 ( 0.000 -0.556 0.000) 0.556 3.518 ( 0.000 6.486 0.000) 6.486 3.548 ( 0.000 -7.418 0.000) 7.418 3.743 ( 0.000 -13.421 0.000) 13.421 3.839 ( 0.000 3.482 0.000) 3.482 3.959 ( 0.000 -7.524 0.000) 7.524 4.310 ( 0.000 3.663 0.000) 3.663 4.363 ( 0.000 -2.537 0.000) 2.537 4.376 ( 0.000 3.757 0.000) 3.757 4.477 ( 0.000 -6.190 0.000) 6.190 4.509 ( 0.000 2.515 0.000) 2.515 4.544 ( 0.000 0.101 0.000) 0.101 4.685 ( 0.000 -0.543 0.000) 0.543 4.695 ( 0.000 -0.912 0.000) 0.912 5.256 ( 0.000 5.117 0.000) 5.117 5.347 ( 0.000 4.306 0.000) 4.306 5.351 ( 0.000 -4.130 0.000) 4.130 5.363 ( 0.000 5.121 0.000) 5.121 5.436 ( 0.000 -4.898 0.000) 4.898 5.448 ( 0.000 -2.726 0.000) 2.726 5.566 ( 0.000 5.920 0.000) 5.920 5.584 ( 0.000 5.078 0.000) 5.078 5.621 ( 0.000 0.552 0.000) 0.552 5.635 ( 0.000 -0.477 0.000) 0.477 5.760 ( 0.000 4.905 0.000) 4.905 5.840 ( 0.000 -3.249 0.000) 3.249 5.976 ( 0.000 12.462 0.000) 12.462 6.291 ( 0.000 -18.084 0.000) 18.084 11.594 ( 0.000 1.713 0.000) 1.713 11.632 ( 0.000 -2.273 0.000) 2.273 11.726 ( 0.000 0.170 0.000) 0.170 11.745 ( 0.000 -1.711 0.000) 1.711 11.996 ( 0.000 3.271 0.000) 3.271 12.033 ( 0.000 -0.542 0.000) 0.542 12.212 ( 0.000 5.675 0.000) 5.675 12.294 ( 0.000 -2.754 0.000) 2.754 15.800 ( 0.000 1.056 0.000) 1.056 15.821 ( 0.000 -1.034 0.000) 1.034 15.929 ( 0.000 1.433 0.000) 1.433 15.954 ( 0.000 -0.998 0.000) 0.998 16.059 ( 0.000 2.347 0.000) 2.347 16.115 ( 0.000 -3.218 0.000) 3.218 16.143 ( 0.000 4.851 0.000) 4.851 16.245 ( 0.000 -5.458 0.000) 5.458 16.321 ( 0.000 0.617 0.000) 0.617 16.334 ( 0.000 -0.750 0.000) 0.750 16.431 ( 0.000 2.313 0.000) 2.313 16.451 ( 0.000 0.387 0.000) 0.387 26.589 ( 0.000 -0.015 0.000) 0.015 26.594 ( 0.000 -0.501 0.000) 0.501 26.610 ( 0.000 0.458 0.000) 0.458 26.619 ( 0.000 -0.475 0.000) 0.475 28.849 ( 0.000 3.897 0.000) 3.897 28.908 ( 0.000 0.989 0.000) 0.989 28.944 ( 0.000 -5.481 0.000) 5.481 28.948 ( 0.000 -3.079 0.000) 3.079 29.263 ( 0.000 2.951 0.000) 2.951 29.344 ( 0.000 -5.119 0.000) 5.119 29.531 ( 0.000 7.076 0.000) 7.076 29.668 ( 0.000 -3.693 0.000) 3.693 29.765 ( 0.000 -2.703 0.000) 2.703 29.769 ( 0.000 0.059 0.000) 0.059 31.219 ( 0.000 7.661 0.000) 7.661 31.347 ( 0.000 -5.289 0.000) 5.289 ======================= Grid point 29 (18/60) ======================= q-point: ( 0.17 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 1.707 12.155 0.000) 12.274 1.721 ( 1.870 12.997 0.000) 13.130 1.871 ( -3.657 -5.830 0.000) 6.882 1.916 ( 3.739 -6.913 0.000) 7.859 2.117 ( 2.056 8.770 0.000) 9.008 2.269 ( 2.701 9.038 0.000) 9.433 2.322 ( 3.425 -11.206 0.000) 11.718 2.343 ( 0.686 2.971 0.000) 3.049 2.388 ( 1.610 2.029 0.000) 2.590 2.442 ( -0.129 -7.093 0.000) 7.094 2.483 ( 4.688 6.999 0.000) 8.424 2.582 ( 1.404 -2.345 0.000) 2.733 2.600 ( 1.048 -0.521 0.000) 1.170 2.652 ( 2.842 -3.559 0.000) 4.554 2.676 ( 2.809 2.477 0.000) 3.746 2.754 ( 5.142 -4.443 0.000) 6.795 3.042 ( -0.172 2.724 0.000) 2.730 3.066 ( -1.265 -0.879 0.000) 1.540 3.164 ( -6.409 7.071 0.000) 9.543 3.312 ( -4.857 -7.276 0.000) 8.748 3.389 ( 4.652 12.474 0.000) 13.314 3.536 ( 3.684 12.072 0.000) 12.621 3.589 ( 3.353 -6.426 0.000) 7.249 3.761 ( 0.674 -9.243 0.000) 9.267 3.857 ( 1.531 3.695 0.000) 4.000 3.990 ( 3.295 -8.354 0.000) 8.980 4.256 ( -3.914 6.521 0.000) 7.605 4.326 ( -2.695 -1.614 0.000) 3.141 4.370 ( -0.528 3.424 0.000) 3.464 4.470 ( -0.284 -6.278 0.000) 6.285 4.502 ( -1.601 2.686 0.000) 3.127 4.578 ( 2.290 -4.714 0.000) 5.241 4.714 ( 1.836 -0.853 0.000) 2.024 4.722 ( 3.252 -1.578 0.000) 3.614 5.254 ( -7.749 4.861 0.000) 9.147 5.283 ( 2.036 4.707 0.000) 5.128 5.329 ( -4.247 -2.824 0.000) 5.100 5.362 ( -0.045 4.933 0.000) 4.933 5.409 ( 0.129 -6.978 0.000) 6.979 5.435 ( -1.047 -1.795 0.000) 2.078 5.558 ( -0.797 5.795 0.000) 5.850 5.605 ( 1.837 5.619 0.000) 5.911 5.632 ( -0.378 -0.921 0.000) 0.996 5.659 ( 2.665 -0.803 0.000) 2.783 5.758 ( 0.222 4.515 0.000) 4.520 5.835 ( -0.299 -3.252 0.000) 3.265 5.955 ( -1.801 13.272 0.000) 13.394 6.262 ( -2.965 -16.855 0.000) 17.114 11.619 ( 2.183 1.623 0.000) 2.720 11.658 ( 2.242 -2.393 0.000) 3.279 11.728 ( 0.258 0.661 0.000) 0.710 11.757 ( 0.956 -2.257 0.000) 2.451 12.006 ( 1.105 4.000 0.000) 4.150 12.058 ( 1.942 -1.215 0.000) 2.291 12.195 ( -1.482 5.338 0.000) 5.540 12.269 ( -2.246 -2.307 0.000) 3.220 15.808 ( 0.770 1.024 0.000) 1.281 15.828 ( 0.673 -0.945 0.000) 1.160 15.894 ( -2.739 2.229 0.000) 3.532 15.929 ( -2.153 -1.338 0.000) 2.535 16.038 ( -1.604 1.677 0.000) 2.320 16.083 ( -2.116 -2.755 0.000) 3.474 16.107 ( -3.140 4.618 0.000) 5.584 16.202 ( -3.611 -4.874 0.000) 6.066 16.337 ( 1.884 2.573 0.000) 3.189 16.392 ( 3.671 -2.806 0.000) 4.621 16.435 ( 0.162 2.377 0.000) 2.383 16.464 ( 1.110 -0.318 0.000) 1.154 26.592 ( 0.235 0.050 0.000) 0.240 26.598 ( 0.308 -0.539 0.000) 0.621 26.610 ( -0.008 0.451 0.000) 0.451 26.619 ( -0.017 -0.471 0.000) 0.471 28.843 ( -0.220 3.270 0.000) 3.277 28.907 ( -0.243 1.118 0.000) 1.144 28.926 ( -1.252 -4.950 0.000) 5.106 28.947 ( -0.215 -3.009 0.000) 3.016 29.322 ( 4.872 3.525 0.000) 6.014 29.414 ( 5.652 -5.760 0.000) 8.070 29.502 ( -1.350 6.197 0.000) 6.342 29.635 ( -1.214 -6.795 0.000) 6.902 29.845 ( 8.328 5.082 0.000) 9.756 29.928 ( 10.506 -3.759 0.000) 11.158 31.096 ( -11.055 7.588 0.000) 13.409 31.218 ( -11.476 -4.668 0.000) 12.389 ======================= Grid point 30 (19/60) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 4.044 4.857 0.000) 6.320 1.761 ( 1.518 11.218 0.000) 11.320 1.810 ( -1.867 -0.881 0.000) 2.064 1.934 ( -2.157 -6.155 0.000) 6.522 2.167 ( 2.656 11.250 0.000) 11.560 2.278 ( -1.805 8.812 0.000) 8.995 2.389 ( 2.328 -10.083 0.000) 10.349 2.405 ( 0.437 -3.269 0.000) 3.298 2.462 ( 7.567 4.509 0.000) 8.809 2.518 ( 7.605 -0.061 0.000) 7.606 2.560 ( 2.273 2.279 0.000) 3.219 2.587 ( -0.434 -0.906 0.000) 1.005 2.625 ( 1.960 0.053 0.000) 1.961 2.697 ( 1.293 -5.682 0.000) 5.827 2.757 ( 2.909 6.584 0.000) 7.198 2.892 ( 6.097 -6.137 0.000) 8.651 3.008 ( -7.144 5.454 0.000) 8.988 3.036 ( -0.226 -0.185 0.000) 0.292 3.058 ( -0.043 -2.304 0.000) 2.304 3.153 ( -8.381 -9.035 0.000) 12.324 3.500 ( 5.517 12.019 0.000) 13.224 3.648 ( 4.506 9.208 0.000) 10.251 3.663 ( 3.024 -4.022 0.000) 5.032 3.740 ( -2.885 -0.028 0.000) 2.885 3.911 ( 4.684 8.252 0.000) 9.489 4.108 ( 7.192 -9.546 0.000) 11.952 4.174 ( -3.996 9.944 0.000) 10.717 4.279 ( -1.054 -1.777 0.000) 2.066 4.353 ( -1.179 3.503 0.000) 3.696 4.430 ( -5.043 3.765 0.000) 6.293 4.482 ( 1.678 -8.871 0.000) 9.028 4.598 ( -0.922 -11.701 0.000) 11.737 4.770 ( 3.536 1.035 0.000) 3.684 4.824 ( 6.206 -4.169 0.000) 7.476 5.056 ( -9.861 5.551 0.000) 11.316 5.164 ( -8.753 -5.331 0.000) 10.249 5.351 ( 2.980 4.618 0.000) 5.496 5.369 ( 0.842 4.179 0.000) 4.263 5.415 ( -0.568 -0.124 0.000) 0.582 5.435 ( 0.525 -2.798 0.000) 2.847 5.550 ( 0.932 3.913 0.000) 4.023 5.621 ( -0.431 -1.773 0.000) 1.825 5.640 ( 0.334 4.519 0.000) 4.531 5.670 ( -1.436 1.435 0.000) 2.030 5.789 ( 1.562 2.419 0.000) 2.879 5.868 ( 4.856 -4.483 0.000) 6.609 5.903 ( -2.958 12.438 0.000) 12.784 6.161 ( -6.280 -13.355 0.000) 14.758 11.674 ( 2.641 1.520 0.000) 3.047 11.717 ( 2.896 -2.855 0.000) 4.067 11.733 ( 0.000 1.237 0.000) 1.237 11.775 ( 0.412 -2.917 0.000) 2.946 12.043 ( 2.296 4.511 0.000) 5.062 12.101 ( 1.915 -1.326 0.000) 2.329 12.154 ( -2.207 4.341 0.000) 4.870 12.206 ( -3.382 -1.072 0.000) 3.548 15.827 ( 0.816 1.047 0.000) 1.327 15.844 ( -1.409 2.526 0.000) 2.893 15.846 ( 0.803 -0.737 0.000) 1.090 15.882 ( -1.810 -1.302 0.000) 2.230 16.002 ( -1.534 1.526 0.000) 2.163 16.029 ( -3.520 3.988 0.000) 5.320 16.048 ( -0.976 -2.913 0.000) 3.072 16.114 ( -4.080 -4.378 0.000) 5.984 16.383 ( 2.074 3.848 0.000) 4.371 16.434 ( -0.305 3.253 0.000) 3.267 16.461 ( 2.498 -3.824 0.000) 4.568 16.488 ( 0.892 -1.955 0.000) 2.149 26.598 ( 0.336 0.171 0.000) 0.377 26.605 ( 0.390 -0.566 0.000) 0.688 26.609 ( -0.128 0.398 0.000) 0.418 26.618 ( -0.150 -0.482 0.000) 0.505 28.848 ( 0.754 2.187 0.000) 2.313 28.895 ( -0.872 1.253 0.000) 1.527 28.907 ( -0.269 -3.756 0.000) 3.766 28.935 ( -0.924 -2.731 0.000) 2.883 29.431 ( 4.474 4.308 0.000) 6.211 29.494 ( 0.324 5.748 0.000) 5.757 29.541 ( 5.402 -6.803 0.000) 8.687 29.633 ( 0.420 -8.326 0.000) 8.336 30.076 ( 13.224 7.780 0.000) 15.343 30.194 ( 14.210 -4.432 0.000) 14.885 30.783 ( -17.276 7.734 0.000) 18.929 30.901 ( -17.170 -4.068 0.000) 17.645 ======================= Grid point 31 (20/60) ======================= q-point: (-0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -0.864 5.295 0.000) 5.365 1.784 ( 0.864 5.295 0.000) 5.365 1.855 ( -4.604 -1.652 0.000) 4.891 1.855 ( 4.604 -1.652 0.000) 4.891 2.226 ( -2.777 11.641 0.000) 11.968 2.226 ( 2.777 11.641 0.000) 11.968 2.411 ( -0.058 -6.513 0.000) 6.513 2.411 ( 0.058 -6.513 0.000) 6.513 2.565 ( -1.868 1.548 0.000) 2.426 2.565 ( 1.868 1.548 0.000) 2.426 2.597 ( -0.637 -1.100 0.000) 1.271 2.597 ( 0.637 -1.100 0.000) 1.271 2.723 ( -4.999 5.456 0.000) 7.399 2.723 ( 4.999 5.456 0.000) 7.399 2.814 ( -10.130 -2.283 0.000) 10.384 2.814 ( 10.130 -2.283 0.000) 10.384 3.006 ( -2.863 -2.717 0.000) 3.947 3.006 ( 2.863 -2.717 0.000) 3.947 3.056 ( -0.323 -6.090 0.000) 6.099 3.056 ( 0.323 -6.090 0.000) 6.099 3.621 ( -5.576 8.318 0.000) 10.014 3.621 ( 5.576 8.318 0.000) 10.014 3.705 ( -0.770 0.467 0.000) 0.900 3.705 ( 0.770 0.467 0.000) 0.900 4.057 ( -7.227 12.494 0.000) 14.433 4.057 ( 7.227 12.494 0.000) 14.433 4.253 ( -4.539 -7.638 0.000) 8.885 4.253 ( 4.539 -7.638 0.000) 8.885 4.334 ( -1.031 6.407 0.000) 6.489 4.334 ( 1.031 6.407 0.000) 6.489 4.543 ( -3.567 -13.731 0.000) 14.186 4.543 ( 3.567 -13.731 0.000) 14.186 4.874 ( -6.641 4.590 0.000) 8.073 4.874 ( 6.641 4.590 0.000) 8.073 4.980 ( -8.209 -5.938 0.000) 10.132 4.980 ( 8.209 -5.938 0.000) 10.132 5.389 ( -0.041 3.449 0.000) 3.450 5.389 ( 0.041 3.449 0.000) 3.450 5.417 ( -0.999 1.591 0.000) 1.878 5.417 ( 0.999 1.591 0.000) 1.878 5.601 ( -2.911 1.587 0.000) 3.316 5.601 ( 2.911 1.587 0.000) 3.316 5.634 ( -1.767 -0.340 0.000) 1.800 5.634 ( 1.767 -0.340 0.000) 1.800 5.836 ( -3.037 8.423 0.000) 8.954 5.836 ( 3.037 8.423 0.000) 8.954 6.010 ( -7.471 -8.749 0.000) 11.505 6.010 ( 7.471 -8.749 0.000) 11.505 11.719 ( -1.437 1.475 0.000) 2.060 11.719 ( 1.437 1.475 0.000) 2.060 11.765 ( -1.417 -3.147 0.000) 3.452 11.765 ( 1.417 -3.147 0.000) 3.452 12.101 ( -2.852 3.841 0.000) 4.785 12.101 ( 2.852 3.841 0.000) 4.785 12.142 ( -2.261 -0.414 0.000) 2.298 12.142 ( 2.261 -0.414 0.000) 2.298 15.835 ( -0.082 1.660 0.000) 1.662 15.835 ( 0.082 1.660 0.000) 1.662 15.859 ( -0.546 -0.680 0.000) 0.872 15.859 ( 0.546 -0.680 0.000) 0.872 15.985 ( -0.360 2.593 0.000) 2.618 15.985 ( 0.360 2.593 0.000) 2.618 16.051 ( -1.512 -3.795 0.000) 4.085 16.051 ( 1.512 -3.795 0.000) 4.085 16.419 ( -1.184 3.970 0.000) 4.143 16.419 ( 1.184 3.970 0.000) 4.143 16.493 ( -0.534 -3.348 0.000) 3.391 16.493 ( 0.534 -3.348 0.000) 3.391 26.605 ( -0.274 0.295 0.000) 0.402 26.605 ( 0.274 0.295 0.000) 0.402 26.613 ( -0.304 -0.530 0.000) 0.611 26.613 ( 0.304 -0.530 0.000) 0.611 28.871 ( -1.242 1.474 0.000) 1.928 28.871 ( 1.242 1.474 0.000) 1.928 28.914 ( -0.805 -2.850 0.000) 2.961 28.914 ( 0.805 -2.850 0.000) 2.961 29.491 ( -1.176 5.210 0.000) 5.341 29.491 ( 1.176 5.210 0.000) 5.341 29.622 ( -1.970 -8.005 0.000) 8.244 29.622 ( 1.970 -8.005 0.000) 8.244 30.405 ( -17.236 8.218 0.000) 19.095 30.405 ( 17.236 8.218 0.000) 19.095 30.528 ( -17.014 -4.357 0.000) 17.563 30.528 ( 17.014 -4.357 0.000) 17.563 ======================= Grid point 63 (21/60) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 0.000 21.128) 21.128 0.466 ( 0.000 0.000 22.895) 22.895 0.845 ( 0.000 0.000 39.291) 39.291 1.331 ( 0.000 0.000 -5.522) 5.522 1.638 ( 0.000 0.000 -7.448) 7.448 1.859 ( 0.000 0.000 -1.098) 1.098 1.886 ( 0.000 0.000 -4.005) 4.005 2.176 ( 0.000 0.000 10.122) 10.122 2.386 ( 0.000 0.000 3.468) 3.468 2.476 ( 0.000 0.000 -1.872) 1.872 2.530 ( 0.000 0.000 3.882) 3.882 2.614 ( 0.000 0.000 0.861) 0.861 2.626 ( 0.000 0.000 1.147) 1.147 2.686 ( 0.000 0.000 -3.948) 3.948 2.753 ( 0.000 0.000 3.694) 3.694 2.771 ( 0.000 0.000 -4.829) 4.829 2.775 ( 0.000 0.000 0.079) 0.079 2.791 ( 0.000 0.000 -0.115) 0.115 2.885 ( 0.000 0.000 -4.080) 4.080 3.019 ( 0.000 0.000 -6.965) 6.965 3.060 ( 0.000 0.000 1.592) 1.592 3.296 ( 0.000 0.000 1.445) 1.445 3.456 ( 0.000 0.000 -2.004) 2.004 3.471 ( 0.000 0.000 -8.212) 8.212 3.976 ( 0.000 0.000 1.365) 1.365 4.062 ( 0.000 0.000 -1.134) 1.134 4.253 ( 0.000 0.000 1.864) 1.864 4.440 ( 0.000 0.000 -2.381) 2.381 4.541 ( 0.000 0.000 4.228) 4.228 4.655 ( 0.000 0.000 1.143) 1.143 4.724 ( 0.000 0.000 -0.207) 0.207 4.732 ( 0.000 0.000 1.365) 1.365 4.759 ( 0.000 0.000 -3.021) 3.021 4.872 ( 0.000 0.000 1.144) 1.144 4.968 ( 0.000 0.000 5.854) 5.854 5.093 ( 0.000 0.000 4.182) 4.182 5.136 ( 0.000 0.000 -6.795) 6.795 5.162 ( 0.000 0.000 -1.866) 1.866 5.195 ( 0.000 0.000 -1.607) 1.607 5.209 ( 0.000 0.000 4.565) 4.565 5.252 ( 0.000 0.000 2.638) 2.638 5.366 ( 0.000 0.000 -3.405) 3.405 5.383 ( 0.000 0.000 5.396) 5.396 5.639 ( 0.000 0.000 -5.089) 5.089 5.782 ( 0.000 0.000 -9.398) 9.398 5.852 ( 0.000 0.000 -5.284) 5.284 6.423 ( 0.000 0.000 15.707) 15.707 7.226 ( 0.000 0.000 -6.563) 6.563 11.554 ( 0.000 0.000 0.328) 0.328 11.580 ( 0.000 0.000 -0.268) 0.268 11.663 ( 0.000 0.000 1.827) 1.827 11.786 ( 0.000 0.000 0.451) 0.451 11.823 ( 0.000 0.000 -0.392) 0.392 11.846 ( 0.000 0.000 -2.937) 2.937 12.071 ( 0.000 0.000 4.316) 4.316 12.332 ( 0.000 0.000 -2.291) 2.291 15.892 ( 0.000 0.000 0.362) 0.362 15.935 ( 0.000 0.000 -0.183) 0.183 15.935 ( 0.000 0.000 0.049) 0.049 15.978 ( 0.000 0.000 -0.597) 0.597 16.020 ( 0.000 0.000 0.507) 0.507 16.036 ( 0.000 0.000 0.697) 0.697 16.067 ( 0.000 0.000 0.669) 0.669 16.114 ( 0.000 0.000 -0.474) 0.474 16.172 ( 0.000 0.000 -2.337) 2.337 16.204 ( 0.000 0.000 -5.218) 5.218 16.455 ( 0.000 0.000 5.242) 5.242 16.589 ( 0.000 0.000 0.546) 0.546 26.612 ( 0.000 0.000 0.349) 0.349 26.633 ( 0.000 0.000 0.034) 0.034 26.640 ( 0.000 0.000 -0.326) 0.326 26.646 ( 0.000 0.000 -0.254) 0.254 28.848 ( 0.000 0.000 3.619) 3.619 29.117 ( 0.000 0.000 -2.422) 2.422 29.176 ( 0.000 0.000 0.026) 0.026 29.181 ( 0.000 0.000 -0.075) 0.075 29.249 ( 0.000 0.000 1.392) 1.392 29.262 ( 0.000 0.000 0.170) 0.170 29.276 ( 0.000 0.000 -0.149) 0.149 29.468 ( 0.000 0.000 -5.392) 5.392 29.776 ( 0.000 0.000 8.234) 8.234 30.312 ( 0.000 0.000 -6.538) 6.538 30.993 ( 0.000 0.000 2.896) 2.896 31.154 ( 0.000 0.000 -1.324) 1.324 ======================= Grid point 64 (22/60) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 19.219 0.000 12.745) 23.060 0.709 ( 17.236 0.000 15.386) 23.104 1.223 ( 29.116 0.000 21.022) 35.912 1.395 ( 5.327 0.000 -3.853) 6.575 1.726 ( 8.372 0.000 -4.630) 9.567 1.856 ( -0.676 0.000 -3.513) 3.577 1.888 ( 0.549 0.000 -2.454) 2.514 2.146 ( -4.693 0.000 7.379) 8.745 2.354 ( -2.731 0.000 6.285) 6.853 2.396 ( -3.198 0.000 -0.505) 3.237 2.455 ( -6.518 0.000 3.189) 7.256 2.550 ( -5.287 0.000 0.092) 5.288 2.626 ( 0.786 0.000 -0.027) 0.786 2.683 ( -0.829 0.000 -3.064) 3.174 2.704 ( -1.266 0.000 -0.751) 1.472 2.778 ( 0.659 0.000 1.027) 1.220 2.813 ( 1.236 0.000 0.641) 1.392 2.835 ( 1.977 0.000 -1.279) 2.355 2.973 ( 4.658 0.000 -2.200) 5.151 3.070 ( 1.390 0.000 3.005) 3.311 3.132 ( 10.895 0.000 -11.272) 15.677 3.332 ( 2.997 0.000 0.894) 3.127 3.445 ( -3.968 0.000 -5.204) 6.544 3.461 ( 0.363 0.000 -1.790) 1.827 3.942 ( -10.127 0.000 0.486) 10.138 3.998 ( -0.534 0.000 -0.172) 0.561 4.264 ( 0.995 0.000 1.556) 1.846 4.420 ( -1.733 0.000 -2.046) 2.681 4.466 ( -3.053 0.000 2.320) 3.834 4.499 ( -9.076 0.000 1.987) 9.291 4.656 ( -4.282 0.000 6.360) 7.667 4.735 ( 1.032 0.000 -0.139) 1.041 4.787 ( 2.266 0.000 -2.545) 3.408 4.940 ( 3.924 0.000 -1.420) 4.173 4.963 ( -0.265 0.000 5.278) 5.285 5.030 ( -6.558 0.000 -1.511) 6.729 5.138 ( 1.867 0.000 -6.132) 6.410 5.177 ( -1.610 0.000 -1.440) 2.160 5.214 ( 3.236 0.000 7.826) 8.469 5.219 ( 0.875 0.000 4.435) 4.521 5.333 ( 4.231 0.000 -3.926) 5.772 5.371 ( -1.134 0.000 5.307) 5.427 5.485 ( 6.932 0.000 -3.665) 7.841 5.645 ( 0.696 0.000 -5.040) 5.088 5.834 ( -1.614 0.000 -5.228) 5.471 5.920 ( 11.631 0.000 -8.798) 14.584 6.269 ( -10.684 0.000 19.057) 21.847 7.075 ( -9.801 0.000 -5.504) 11.241 11.569 ( 1.422 0.000 0.326) 1.459 11.595 ( 1.418 0.000 -0.268) 1.443 11.681 ( 1.699 0.000 2.001) 2.625 11.771 ( -1.422 0.000 0.431) 1.486 11.806 ( -1.566 0.000 -0.374) 1.610 11.884 ( 2.446 0.000 -3.434) 4.216 12.069 ( -0.262 0.000 5.759) 5.765 12.343 ( 0.375 0.000 -1.836) 1.873 15.821 ( -1.503 0.000 0.023) 1.503 15.936 ( -2.958 0.000 -2.099) 3.627 15.943 ( 0.775 0.000 0.406) 0.875 15.954 ( -0.880 0.000 4.113) 4.206 15.981 ( 0.234 0.000 -0.510) 0.561 16.065 ( -0.178 0.000 0.579) 0.606 16.096 ( -4.022 0.000 -1.055) 4.158 16.106 ( -0.743 0.000 -0.411) 0.849 16.162 ( 5.066 0.000 -2.239) 5.539 16.309 ( 3.440 0.000 -5.637) 6.604 16.459 ( 0.401 0.000 -0.275) 0.486 16.581 ( -1.078 0.000 -0.229) 1.102 26.614 ( 0.173 0.000 0.137) 0.221 26.628 ( -0.281 0.000 0.016) 0.282 26.643 ( 0.203 0.000 -0.239) 0.314 26.647 ( 0.309 0.000 -0.181) 0.359 28.854 ( 1.068 0.000 3.634) 3.788 29.098 ( -1.836 0.000 3.931) 4.338 29.182 ( 0.481 0.000 0.047) 0.483 29.188 ( 0.603 0.000 -0.091) 0.610 29.220 ( 0.300 0.000 1.561) 1.590 29.256 ( -0.552 0.000 0.165) 0.577 29.270 ( -0.580 0.000 -0.147) 0.599 29.553 ( 3.211 0.000 -6.337) 7.104 29.853 ( 7.574 0.000 7.063) 10.357 30.344 ( 2.961 0.000 -6.164) 6.838 30.832 ( -11.718 0.000 6.314) 13.311 30.974 ( -9.207 0.000 1.549) 9.336 ======================= Grid point 65 (23/60) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 19.031 0.000 9.606) 21.318 1.116 ( 19.048 0.000 7.042) 20.308 1.506 ( 3.278 0.000 0.728) 3.358 1.707 ( 4.758 0.000 -0.819) 4.828 1.834 ( -0.804 0.000 -5.319) 5.380 1.902 ( -0.128 0.000 -3.144) 3.147 1.996 ( -2.720 0.000 -2.818) 3.917 2.047 ( 21.613 0.000 9.530) 23.621 2.301 ( -5.930 0.000 2.501) 6.436 2.315 ( -0.488 0.000 3.126) 3.164 2.402 ( 4.828 0.000 6.127) 7.801 2.414 ( -6.993 0.000 -0.724) 7.030 2.615 ( -3.847 0.000 -0.173) 3.850 2.663 ( 0.545 0.000 -0.222) 0.588 2.703 ( 0.789 0.000 0.685) 1.045 2.799 ( 1.149 0.000 1.781) 2.120 2.829 ( 0.173 0.000 1.236) 1.248 2.875 ( 1.128 0.000 -3.351) 3.535 3.018 ( 0.786 0.000 2.512) 2.632 3.135 ( 4.167 0.000 1.630) 4.475 3.318 ( -5.258 0.000 -1.235) 5.401 3.401 ( 3.042 0.000 0.031) 3.042 3.404 ( 7.073 0.000 -11.385) 13.404 3.466 ( -0.058 0.000 -1.276) 1.277 3.610 ( -15.184 0.000 2.064) 15.323 3.938 ( -5.618 0.000 -6.378) 8.500 4.292 ( 1.578 0.000 0.733) 1.740 4.376 ( -2.235 0.000 -1.279) 2.576 4.377 ( -1.787 0.000 2.016) 2.693 4.448 ( -0.960 0.000 3.096) 3.242 4.597 ( 0.132 0.000 3.929) 3.932 4.767 ( 1.871 0.000 0.574) 1.957 4.826 ( 0.582 0.000 -0.359) 0.684 4.852 ( -8.792 0.000 -1.515) 8.921 4.976 ( 2.010 0.000 2.255) 3.021 5.015 ( 3.061 0.000 -3.042) 4.316 5.126 ( -3.211 0.000 -1.445) 3.521 5.134 ( -1.793 0.000 -3.510) 3.941 5.246 ( 1.681 0.000 4.692) 4.984 5.336 ( -2.045 0.000 5.109) 5.503 5.349 ( 7.243 0.000 10.149) 12.468 5.414 ( 3.457 0.000 -2.242) 4.121 5.599 ( 4.909 0.000 -0.045) 4.909 5.673 ( 1.937 0.000 -4.951) 5.316 5.787 ( -2.717 0.000 -5.092) 5.771 6.017 ( -11.823 0.000 15.013) 19.110 6.225 ( 14.946 0.000 -9.269) 17.586 6.841 ( -12.407 0.000 -8.234) 14.890 11.612 ( 2.452 0.000 0.328) 2.473 11.637 ( 2.467 0.000 -0.269) 2.482 11.729 ( -2.429 0.000 0.383) 2.459 11.732 ( 3.074 0.000 2.174) 3.765 11.760 ( -2.638 0.000 -0.332) 2.659 11.884 ( -2.688 0.000 -0.452) 2.726 12.119 ( 5.143 0.000 3.300) 6.111 12.324 ( -2.407 0.000 -1.050) 2.626 15.822 ( 1.270 0.000 -0.727) 1.464 15.889 ( -1.222 0.000 -0.982) 1.567 15.930 ( -1.212 0.000 2.909) 3.152 15.965 ( 1.087 0.000 0.238) 1.113 15.986 ( 0.158 0.000 -0.279) 0.320 15.995 ( -4.845 0.000 0.482) 4.869 16.062 ( -0.078 0.000 0.334) 0.343 16.086 ( -1.079 0.000 -0.235) 1.105 16.259 ( 3.905 0.000 -2.866) 4.844 16.342 ( 0.231 0.000 -3.737) 3.744 16.468 ( 0.613 0.000 -1.390) 1.519 16.544 ( -2.213 0.000 -0.724) 2.329 26.618 ( 0.191 0.000 0.019) 0.192 26.624 ( -0.111 0.000 -0.005) 0.111 26.649 ( 0.292 0.000 -0.418) 0.510 26.653 ( 0.181 0.000 -0.364) 0.407 28.897 ( 2.832 0.000 4.453) 5.277 29.042 ( -3.264 0.000 7.211) 7.915 29.196 ( 0.887 0.000 0.084) 0.891 29.205 ( 1.010 0.000 -0.118) 1.017 29.240 ( -0.943 0.000 0.151) 0.955 29.252 ( -1.002 0.000 -0.142) 1.012 29.287 ( 5.549 0.000 -0.790) 5.605 29.546 ( -3.449 0.000 -3.641) 5.015 30.076 ( 12.024 0.000 3.993) 12.670 30.434 ( 5.028 0.000 -5.093) 7.157 30.595 ( -10.604 0.000 3.254) 11.092 30.776 ( -9.060 0.000 -1.354) 9.161 ======================= Grid point 66 (24/60) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -10.139 0.000 4.325) 11.023 1.444 ( 10.139 0.000 4.325) 11.023 1.492 ( -16.625 0.000 6.505) 17.853 1.492 ( 16.625 0.000 6.505) 17.853 1.856 ( -2.978 0.000 -4.343) 5.266 1.856 ( 2.978 0.000 -4.343) 5.266 2.108 ( -7.154 0.000 -6.667) 9.779 2.108 ( 7.154 0.000 -6.667) 9.779 2.283 ( -4.097 0.000 0.026) 4.097 2.283 ( 4.097 0.000 0.026) 4.097 2.492 ( -6.438 0.000 4.784) 8.021 2.492 ( 6.438 0.000 4.784) 8.021 2.644 ( -6.677 0.000 2.402) 7.096 2.644 ( 6.677 0.000 2.402) 7.096 2.780 ( -10.680 0.000 2.293) 10.923 2.780 ( 10.680 0.000 2.293) 10.923 2.821 ( -0.798 0.000 1.645) 1.828 2.821 ( 0.798 0.000 1.645) 1.828 3.106 ( -10.995 0.000 2.812) 11.349 3.106 ( 10.995 0.000 2.812) 11.349 3.231 ( -5.100 0.000 0.242) 5.106 3.231 ( 5.100 0.000 0.242) 5.106 3.451 ( -1.485 0.000 -0.664) 1.627 3.451 ( 1.485 0.000 -0.664) 1.627 3.749 ( -11.657 0.000 -10.309) 15.561 3.749 ( 11.657 0.000 -10.309) 15.561 4.330 ( -1.989 0.000 -0.307) 2.013 4.330 ( 1.989 0.000 -0.307) 2.013 4.396 ( -2.667 0.000 4.132) 4.918 4.396 ( 2.667 0.000 4.132) 4.918 4.681 ( -6.693 0.000 -0.349) 6.702 4.681 ( 6.693 0.000 -0.349) 6.702 4.808 ( -1.785 0.000 1.216) 2.160 4.808 ( 1.785 0.000 1.216) 2.160 5.046 ( -3.989 0.000 -0.703) 4.050 5.046 ( 3.989 0.000 -0.703) 4.050 5.080 ( -2.976 0.000 -2.947) 4.188 5.080 ( 2.976 0.000 -2.947) 4.188 5.289 ( -2.238 0.000 4.903) 5.390 5.289 ( 2.238 0.000 4.903) 5.390 5.446 ( -1.365 0.000 4.016) 4.242 5.446 ( 1.365 0.000 4.016) 4.242 5.725 ( -2.857 0.000 -4.964) 5.727 5.725 ( 2.857 0.000 -4.964) 5.727 5.764 ( -10.833 0.000 7.915) 13.416 5.764 ( 10.833 0.000 7.915) 13.416 6.549 ( -14.791 0.000 -9.196) 17.416 6.549 ( 14.791 0.000 -9.196) 17.416 11.668 ( -2.446 0.000 0.307) 2.466 11.668 ( 2.446 0.000 0.307) 2.466 11.700 ( -2.571 0.000 -0.254) 2.583 11.700 ( 2.571 0.000 -0.254) 2.583 11.808 ( -3.847 0.000 1.826) 4.258 11.808 ( 3.847 0.000 1.826) 4.258 12.240 ( -5.293 0.000 0.236) 5.298 12.240 ( 5.293 0.000 0.236) 5.298 15.865 ( -1.978 0.000 -0.558) 2.055 15.865 ( 1.978 0.000 -0.558) 2.055 15.921 ( -1.183 0.000 1.643) 2.025 15.921 ( 1.183 0.000 1.643) 2.025 15.983 ( -0.533 0.000 0.002) 0.533 15.983 ( 0.533 0.000 0.002) 0.533 16.066 ( -0.598 0.000 0.026) 0.599 16.066 ( 0.598 0.000 0.026) 0.599 16.323 ( -2.007 0.000 -3.699) 4.208 16.323 ( 2.007 0.000 -3.699) 4.208 16.496 ( -1.989 0.000 -0.533) 2.060 16.496 ( 1.989 0.000 -0.533) 2.060 26.622 ( -0.129 0.000 -0.015) 0.130 26.622 ( 0.129 0.000 -0.015) 0.130 26.654 ( -0.110 0.000 -0.475) 0.488 26.654 ( 0.110 0.000 -0.475) 0.488 28.967 ( -3.570 0.000 6.189) 7.145 28.967 ( 3.570 0.000 6.189) 7.145 29.218 ( -1.042 0.000 0.108) 1.048 29.218 ( 1.042 0.000 0.108) 1.048 29.229 ( -1.134 0.000 -0.120) 1.140 29.229 ( 1.134 0.000 -0.120) 1.140 29.429 ( -6.902 0.000 -2.215) 7.249 29.429 ( 6.902 0.000 -2.215) 7.249 30.331 ( -11.626 0.000 2.251) 11.842 30.331 ( 11.626 0.000 2.251) 11.842 30.597 ( -7.598 0.000 -3.039) 8.184 30.597 ( 7.598 0.000 -3.039) 8.184 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 0.000 18.137 14.849) 23.440 0.682 ( 0.000 17.634 15.766) 23.654 1.160 ( 0.000 27.435 21.365) 34.773 1.499 ( 0.000 15.179 -5.701) 16.215 1.666 ( 0.000 3.784 -5.983) 7.079 1.920 ( 0.000 4.249 3.077) 5.246 1.938 ( 0.000 4.715 -4.215) 6.325 2.192 ( 0.000 1.721 9.805) 9.955 2.339 ( 0.000 -1.913 1.464) 2.409 2.408 ( 0.000 -4.389 -1.508) 4.641 2.552 ( 0.000 0.294 2.369) 2.387 2.607 ( 0.000 -1.452 -0.075) 1.454 2.693 ( 0.000 -1.856 0.529) 1.930 2.716 ( 0.000 1.775 0.825) 1.957 2.737 ( 0.000 -0.433 -3.214) 3.243 2.793 ( 0.000 0.213 -3.289) 3.296 2.861 ( 0.000 1.762 -0.277) 1.783 2.919 ( 0.000 8.033 -2.685) 8.469 3.045 ( 0.000 0.685 0.094) 0.692 3.059 ( 0.000 14.321 -8.735) 16.775 3.096 ( 0.000 8.218 -6.065) 10.214 3.265 ( 0.000 -2.119 0.535) 2.186 3.491 ( 0.000 1.988 -6.597) 6.890 3.556 ( 0.000 11.096 -8.721) 14.113 3.942 ( 0.000 -3.216 0.119) 3.218 4.041 ( 0.000 -1.403 -1.165) 1.824 4.274 ( 0.000 2.219 1.409) 2.628 4.419 ( 0.000 -3.104 -2.325) 3.878 4.519 ( 0.000 -2.095 3.761) 4.305 4.620 ( 0.000 -3.110 0.711) 3.191 4.686 ( 0.000 -5.264 2.137) 5.681 4.782 ( 0.000 0.901 4.938) 5.020 4.791 ( 0.000 0.226 1.715) 1.730 4.871 ( 0.000 4.601 -0.996) 4.708 4.959 ( 0.000 0.447 5.880) 5.897 5.092 ( 0.000 -3.585 -4.974) 6.131 5.113 ( 0.000 2.917 5.813) 6.504 5.135 ( 0.000 2.647 4.889) 5.559 5.215 ( 0.000 0.625 2.715) 2.786 5.229 ( 0.000 3.250 -1.686) 3.661 5.255 ( 0.000 2.219 3.493) 4.138 5.380 ( 0.000 1.430 -3.022) 3.343 5.445 ( 0.000 3.841 -1.438) 4.102 5.634 ( 0.000 -0.488 -4.827) 4.851 5.749 ( 0.000 -3.138 -8.437) 9.002 5.842 ( 0.000 -1.163 -5.718) 5.835 6.350 ( 0.000 -6.881 14.972) 16.477 7.080 ( 0.000 -10.500 -3.842) 11.181 11.567 ( 0.000 -0.921 0.497) 1.047 11.598 ( 0.000 4.088 -0.291) 4.098 11.700 ( 0.000 4.059 0.643) 4.110 11.771 ( 0.000 -1.254 0.205) 1.271 11.831 ( 0.000 0.205 -0.109) 0.232 11.870 ( 0.000 2.082 -2.626) 3.351 12.061 ( 0.000 -0.767 4.614) 4.677 12.326 ( 0.000 -0.524 -2.098) 2.163 15.778 ( 0.000 -3.430 -1.046) 3.586 15.839 ( 0.000 -4.365 -1.158) 4.516 15.953 ( 0.000 0.019 1.042) 1.043 15.998 ( 0.000 -0.547 3.148) 3.195 16.032 ( 0.000 -1.168 0.616) 1.320 16.080 ( 0.000 -1.949 -0.843) 2.123 16.139 ( 0.000 7.921 0.344) 7.928 16.153 ( 0.000 4.423 -1.810) 4.779 16.211 ( 0.000 2.854 -1.735) 3.340 16.253 ( 0.000 4.022 -3.619) 5.410 16.415 ( 0.000 -2.781 5.151) 5.854 16.558 ( 0.000 -3.022 0.499) 3.063 26.609 ( 0.000 -0.254 0.352) 0.434 26.627 ( 0.000 -0.596 0.091) 0.603 26.633 ( 0.000 -0.634 -0.192) 0.662 26.643 ( 0.000 -0.236 -0.033) 0.238 28.825 ( 0.000 -1.759 3.149) 3.607 29.097 ( 0.000 -1.292 -0.639) 1.442 29.103 ( 0.000 -4.423 6.997) 8.278 29.151 ( 0.000 -3.043 -2.407) 3.880 29.256 ( 0.000 1.939 1.085) 2.222 29.287 ( 0.000 1.072 -0.814) 1.346 29.341 ( 0.000 5.908 1.125) 6.014 29.503 ( 0.000 2.565 -5.615) 6.173 29.773 ( 0.000 -1.394 7.061) 7.198 30.255 ( 0.000 -5.752 -6.011) 8.319 30.981 ( 0.000 -0.690 2.806) 2.890 31.265 ( 0.000 6.175 -9.282) 11.148 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.17 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 13.740 12.939 12.213) 22.481 0.865 ( 13.881 13.075 13.633) 23.441 1.456 ( 22.419 19.726 9.307) 31.278 1.553 ( 4.567 14.202 -3.975) 15.439 1.758 ( 7.727 3.275 -3.913) 9.260 1.901 ( -1.088 4.140 -2.371) 4.894 1.950 ( 1.632 6.313 1.873) 6.784 2.170 ( -4.472 2.443 6.526) 8.280 2.321 ( -0.605 -1.023 3.877) 4.055 2.347 ( -2.663 -2.548 -0.166) 3.690 2.493 ( -3.966 1.885 4.257) 6.116 2.609 ( -0.055 -1.137 -0.831) 1.409 2.655 ( -1.898 -0.768 0.924) 2.247 2.700 ( -2.225 1.401 -1.322) 2.943 2.788 ( 1.511 2.010 -4.121) 4.827 2.796 ( -0.397 1.232 0.316) 1.332 2.842 ( -0.001 1.681 0.128) 1.686 2.885 ( -7.587 14.791 -2.251) 16.775 3.015 ( 2.467 2.085 -1.139) 3.425 3.065 ( 4.388 0.123 -0.232) 4.396 3.188 ( 5.868 4.352 -8.237) 11.010 3.310 ( 3.777 -0.164 -0.690) 3.843 3.460 ( -1.719 2.049 -3.798) 4.645 3.534 ( -2.234 7.104 -3.804) 8.363 3.934 ( -8.423 -0.877 0.245) 8.472 3.959 ( -1.668 -3.430 -1.299) 4.029 4.284 ( 0.736 1.873 1.282) 2.386 4.395 ( -0.771 -3.356 -0.570) 3.490 4.453 ( -6.888 -2.175 2.081) 7.517 4.468 ( -4.199 -1.890 1.800) 4.944 4.640 ( -3.475 -0.575 5.237) 6.312 4.814 ( 2.373 4.029 -0.377) 4.691 4.847 ( 2.809 4.696 -2.158) 5.882 4.932 ( 3.448 1.929 -1.566) 4.250 5.002 ( 0.417 1.916 1.784) 2.651 5.050 ( -5.022 3.229 1.542) 6.166 5.112 ( 0.847 -0.316 -3.516) 3.630 5.208 ( 3.042 0.012 2.694) 4.063 5.224 ( 0.601 1.793 4.230) 4.634 5.242 ( 1.215 -0.533 5.073) 5.243 5.273 ( 4.506 0.459 2.358) 5.107 5.381 ( -0.639 0.793 -1.826) 2.091 5.500 ( 4.029 1.134 -2.387) 4.818 5.641 ( 0.789 -0.378 -4.505) 4.590 5.823 ( -1.527 -1.328 -5.232) 5.609 5.874 ( 10.491 -4.266 -8.274) 14.025 6.217 ( -10.199 -5.066 16.443) 20.001 6.977 ( -8.311 -8.576 -5.393) 13.103 11.595 ( 2.431 -0.078 0.385) 2.462 11.615 ( 1.489 4.031 -0.141) 4.300 11.708 ( 0.862 3.261 1.109) 3.550 11.783 ( 0.446 0.307 -0.190) 0.574 11.820 ( -0.997 1.038 -0.005) 1.440 11.897 ( 1.508 1.519 -3.126) 3.789 12.050 ( -0.455 -1.208 5.397) 5.550 12.324 ( -0.522 -1.676 -1.834) 2.539 15.786 ( 0.730 -2.710 -1.023) 2.987 15.845 ( 0.420 -3.934 -1.192) 4.132 15.907 ( -2.055 -1.224 2.601) 3.533 15.983 ( -1.654 -0.011 0.193) 1.666 16.010 ( -1.703 -0.418 1.227) 2.140 16.061 ( -1.947 -1.762 -0.738) 2.727 16.106 ( -1.039 3.957 -0.095) 4.092 16.140 ( -2.770 2.483 -0.394) 3.741 16.232 ( 4.227 5.702 -1.161) 7.192 16.336 ( 2.476 1.472 -1.246) 3.138 16.437 ( 1.711 -1.413 -1.247) 2.545 16.548 ( -0.882 -3.057 0.070) 3.182 26.611 ( 0.148 -0.302 0.226) 0.405 26.623 ( -0.193 -0.510 0.059) 0.549 26.638 ( 0.288 -0.543 -0.234) 0.658 26.642 ( 0.137 -0.352 -0.025) 0.379 28.838 ( 1.408 -1.333 3.137) 3.688 29.059 ( -1.848 -2.739 5.778) 6.656 29.137 ( -0.413 -3.585 -2.260) 4.258 29.151 ( 1.181 -2.505 0.919) 2.918 29.254 ( 0.435 3.056 0.111) 3.089 29.286 ( -0.157 1.365 -0.624) 1.509 29.367 ( 2.331 7.637 1.126) 8.064 29.569 ( 3.759 1.688 -5.014) 6.490 29.849 ( 7.265 -0.871 6.333) 9.677 30.290 ( 3.257 -5.467 -5.613) 8.486 30.855 ( -11.022 0.341 3.010) 11.431 31.049 ( -13.627 7.013 -2.568) 15.540 ======================= Grid point 72 (27/60) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 16.999 7.057 7.393) 19.835 1.212 ( 17.437 8.157 9.386) 21.417 1.627 ( 0.599 10.130 0.615) 10.166 1.774 ( -0.678 6.065 -1.771) 6.354 1.867 ( 1.158 -0.354 -3.947) 4.128 1.889 ( -1.055 3.065 -2.643) 4.183 2.039 ( -0.216 4.013 -3.931) 5.622 2.186 ( 15.706 12.486 5.760) 20.874 2.316 ( 3.843 2.694 1.960) 5.086 2.371 ( 2.433 4.610 5.766) 7.772 2.428 ( 1.524 3.712 5.302) 6.649 2.530 ( -6.708 4.623 0.171) 8.149 2.605 ( -3.602 -0.501 0.683) 3.700 2.682 ( 0.779 2.324 -0.217) 2.461 2.747 ( -1.649 7.689 -1.058) 7.934 2.795 ( 0.215 0.799 2.225) 2.374 2.819 ( -1.033 -0.319 0.798) 1.343 2.877 ( 2.059 0.076 -2.774) 3.456 3.030 ( 0.385 -0.162 3.758) 3.781 3.177 ( 4.366 3.188 -1.052) 5.507 3.280 ( 0.720 -3.052 -5.403) 6.247 3.417 ( 2.453 0.459 -2.510) 3.540 3.432 ( 0.995 2.302 -3.758) 4.518 3.491 ( -5.381 3.768 -2.873) 7.170 3.646 ( -9.779 3.944 2.209) 10.773 3.903 ( -4.820 -3.455 -5.324) 7.970 4.300 ( 0.767 0.568 1.029) 1.404 4.341 ( -2.394 -2.039 1.792) 3.619 4.405 ( 0.087 0.080 -0.746) 0.755 4.424 ( -0.891 -1.452 2.220) 2.798 4.601 ( 0.631 0.837 3.861) 4.001 4.834 ( -3.522 2.779 -1.297) 4.670 4.880 ( -2.874 6.797 0.461) 7.394 4.908 ( 1.224 5.780 -0.932) 5.981 5.000 ( 2.670 -0.643 -2.882) 3.982 5.039 ( 1.856 6.158 1.690) 6.650 5.114 ( -1.138 -0.313 -3.884) 4.059 5.181 ( -3.195 4.464 -0.797) 5.547 5.268 ( 1.649 1.104 4.026) 4.489 5.324 ( 5.111 -2.206 6.853) 8.829 5.348 ( 0.677 0.289 5.798) 5.844 5.384 ( 2.515 -2.035 -0.571) 3.285 5.579 ( 3.667 -1.520 -0.080) 3.971 5.669 ( 1.792 -0.557 -3.581) 4.043 5.775 ( -2.677 -1.210 -4.360) 5.257 5.972 ( -10.847 -3.868 13.617) 17.833 6.160 ( 14.027 -6.115 -8.658) 17.582 6.756 ( -12.161 -7.934 -7.624) 16.400 11.654 ( 2.636 3.289 0.039) 4.215 11.664 ( 3.157 2.363 0.078) 3.944 11.737 ( 1.519 1.384 1.798) 2.731 11.774 ( -0.872 3.588 -0.196) 3.697 11.787 ( -2.011 2.676 0.033) 3.348 11.885 ( -2.825 0.443 -0.408) 2.888 12.091 ( 4.520 -2.415 2.770) 5.826 12.290 ( -2.869 -3.215 -1.198) 4.473 15.810 ( 1.603 -1.559 -0.736) 2.354 15.853 ( 0.304 -2.753 -0.716) 2.861 15.885 ( -0.261 -2.785 2.033) 3.458 15.947 ( -2.097 -1.347 0.056) 2.493 15.968 ( -1.494 -0.610 0.187) 1.625 16.005 ( -2.575 -0.548 0.173) 2.638 16.090 ( -0.569 2.595 0.122) 2.660 16.099 ( -1.160 1.713 0.113) 2.072 16.314 ( 3.151 4.036 -1.551) 5.350 16.365 ( 0.730 1.163 -0.723) 1.551 16.458 ( 0.543 -0.704 -2.177) 2.351 16.525 ( -1.405 -1.384 -1.458) 2.452 26.615 ( 0.190 -0.338 0.081) 0.396 26.620 ( -0.084 -0.402 0.030) 0.412 26.644 ( 0.245 -0.518 -0.303) 0.648 26.647 ( 0.169 -0.571 -0.268) 0.653 28.884 ( 2.729 -1.229 3.954) 4.959 29.011 ( -2.663 -2.278 6.096) 7.032 29.137 ( 0.381 -5.151 -0.737) 5.217 29.157 ( -0.298 -3.408 0.458) 3.452 29.269 ( 0.636 4.432 -0.372) 4.492 29.282 ( -0.194 2.709 -0.441) 2.752 29.441 ( 4.571 10.141 -0.287) 11.128 29.604 ( -0.625 5.145 -3.261) 6.124 30.057 ( 11.233 -2.068 4.060) 12.122 30.394 ( 6.466 -3.990 -4.572) 8.867 30.584 ( -13.119 -1.238 2.750) 13.461 30.788 ( -11.087 1.860 -2.221) 11.459 ======================= Grid point 73 (28/60) ======================= q-point: (-0.50 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -12.217 4.612 3.990) 13.655 1.494 ( 12.217 4.612 3.990) 13.655 1.564 ( -14.256 6.565 6.297) 16.911 1.564 ( 14.256 6.565 6.297) 16.911 1.865 ( -0.716 1.276 -3.300) 3.610 1.865 ( 0.716 1.276 -3.300) 3.610 2.166 ( -6.694 5.371 -6.759) 10.925 2.166 ( 6.694 5.371 -6.759) 10.925 2.397 ( -4.318 9.572 0.138) 10.502 2.397 ( 4.318 9.572 0.138) 10.502 2.505 ( -5.363 0.928 4.864) 7.299 2.505 ( 5.363 0.928 4.864) 7.299 2.675 ( -4.874 3.492 0.943) 6.070 2.675 ( 4.874 3.492 0.943) 6.070 2.764 ( -3.715 0.250 2.682) 4.588 2.764 ( 3.715 0.250 2.682) 4.588 2.853 ( -5.033 3.216 0.368) 5.984 2.853 ( 5.033 3.216 0.368) 5.984 3.127 ( -13.323 1.156 4.367) 14.068 3.127 ( 13.323 1.156 4.367) 14.068 3.250 ( -2.508 1.721 -2.010) 3.645 3.250 ( 2.508 1.721 -2.010) 3.645 3.449 ( -0.815 0.034 -1.813) 1.988 3.449 ( 0.815 0.034 -1.813) 1.988 3.751 ( -8.942 0.498 -7.099) 11.428 3.751 ( 8.942 0.498 -7.099) 11.428 4.317 ( -0.742 -1.137 1.400) 1.950 4.317 ( 0.742 -1.137 1.400) 1.950 4.406 ( -0.829 0.400 1.742) 1.970 4.406 ( 0.829 0.400 1.742) 1.970 4.684 ( -6.553 0.683 0.221) 6.592 4.684 ( 6.553 0.683 0.221) 6.592 4.901 ( -1.524 8.498 1.042) 8.697 4.901 ( 1.524 8.498 1.042) 8.697 5.067 ( -3.024 -1.035 -4.259) 5.325 5.067 ( 3.024 -1.035 -4.258) 5.325 5.102 ( -3.703 5.564 -0.271) 6.689 5.102 ( 3.703 5.564 -0.271) 6.689 5.309 ( -2.038 0.918 3.270) 3.961 5.309 ( 2.038 0.918 3.270) 3.961 5.415 ( -0.923 -2.738 4.922) 5.707 5.415 ( 0.923 -2.738 4.922) 5.707 5.675 ( -3.962 -3.900 1.337) 5.719 5.675 ( 3.962 -3.900 1.337) 5.719 5.770 ( -5.737 0.137 2.194) 6.144 5.770 ( 5.737 0.137 2.194) 6.144 6.470 ( -14.352 -7.448 -8.569) 18.299 6.470 ( 14.352 -7.448 -8.569) 18.299 11.708 ( -1.690 3.056 0.180) 3.497 11.708 ( 1.690 3.056 0.180) 3.497 11.739 ( -1.990 3.664 -0.006) 4.169 11.739 ( 1.990 3.664 -0.006) 4.169 11.811 ( -3.464 1.021 1.414) 3.878 11.811 ( 3.464 1.021 1.414) 3.878 12.202 ( -5.123 -3.538 0.021) 6.226 12.202 ( 5.123 -3.538 0.021) 6.226 15.848 ( -1.299 -1.997 -0.322) 2.404 15.848 ( 1.299 -1.997 -0.322) 2.404 15.894 ( -1.541 -1.840 1.235) 2.699 15.894 ( 1.541 -1.840 1.235) 2.699 15.967 ( -0.953 -0.807 -0.223) 1.268 15.967 ( 0.953 -0.807 -0.223) 1.268 16.085 ( -0.187 1.744 0.094) 1.756 16.085 ( 0.187 1.744 0.094) 1.756 16.360 ( -1.267 2.060 -1.657) 2.931 16.360 ( 1.267 2.060 -1.657) 2.931 16.486 ( -1.995 -0.283 -1.466) 2.492 16.486 ( 1.995 -0.283 -1.466) 2.492 26.618 ( -0.122 -0.358 0.024) 0.380 26.618 ( 0.122 -0.358 0.024) 0.380 26.648 ( -0.105 -0.580 -0.367) 0.694 26.648 ( 0.105 -0.580 -0.367) 0.694 28.948 ( -3.138 -1.616 5.284) 6.355 28.948 ( 3.138 -1.616 5.284) 6.355 29.147 ( -0.529 -5.036 0.092) 5.065 29.147 ( 0.529 -5.036 0.092) 5.065 29.278 ( -0.251 4.109 -0.289) 4.127 29.278 ( 0.251 4.109 -0.289) 4.127 29.546 ( -4.519 9.438 -2.143) 10.681 29.546 ( 4.519 9.438 -2.143) 10.681 30.306 ( -12.111 -2.734 2.800) 12.728 30.306 ( 12.111 -2.734 2.800) 12.728 30.571 ( -9.201 -1.953 -3.292) 9.965 30.571 ( 9.201 -1.953 -3.292) 9.965 ======================= Grid point 77 (29/60) ======================= q-point: ( 0.00 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 18.199 10.202) 20.864 1.067 ( 0.000 20.672 7.814) 22.100 1.614 ( 0.000 14.674 -2.075) 14.820 1.794 ( 0.000 8.176 -2.233) 8.476 1.820 ( 0.000 15.727 -7.598) 17.466 2.027 ( 0.000 3.166 -5.858) 6.659 2.068 ( 0.000 10.642 12.471) 16.394 2.245 ( 0.000 3.826 8.818) 9.612 2.349 ( 0.000 6.427 2.050) 6.746 2.351 ( 0.000 -0.473 -0.463) 0.662 2.539 ( 0.000 -1.118 1.607) 1.957 2.575 ( 0.000 -2.034 -0.679) 2.144 2.635 ( 0.000 -4.218 -0.746) 4.284 2.699 ( 0.000 -1.972 0.781) 2.121 2.756 ( 0.000 -0.345 2.507) 2.531 2.779 ( 0.000 -0.676 -3.538) 3.602 2.852 ( 0.000 -2.712 2.546) 3.720 3.035 ( 0.000 3.805 -2.372) 4.483 3.072 ( 0.000 2.725 0.293) 2.741 3.194 ( 0.000 1.937 -1.840) 2.671 3.212 ( 0.000 1.678 -1.612) 2.327 3.331 ( 0.000 8.388 -4.435) 9.489 3.560 ( 0.000 5.965 -2.362) 6.416 3.816 ( 0.000 12.853 -13.694) 18.781 3.860 ( 0.000 -5.157 -2.847) 5.891 4.028 ( 0.000 0.095 -2.102) 2.104 4.307 ( 0.000 -8.353 0.619) 8.376 4.340 ( 0.000 4.603 -0.356) 4.617 4.452 ( 0.000 -4.933 3.178) 5.868 4.540 ( 0.000 -5.023 0.652) 5.066 4.545 ( 0.000 -5.921 4.009) 7.151 4.707 ( 0.000 -5.610 2.079) 5.983 4.821 ( 0.000 2.232 9.165) 9.433 4.892 ( 0.000 -6.418 -3.711) 7.414 5.041 ( 0.000 6.189 -0.447) 6.205 5.165 ( 0.000 12.042 0.327) 12.047 5.191 ( 0.000 2.756 1.770) 3.276 5.218 ( 0.000 5.525 6.966) 8.891 5.274 ( 0.000 6.428 2.098) 6.762 5.311 ( 0.000 4.749 -2.384) 5.314 5.326 ( 0.000 5.290 2.327) 5.780 5.412 ( 0.000 1.589 -1.663) 2.300 5.530 ( 0.000 5.099 -2.136) 5.528 5.625 ( 0.000 -0.332 -3.839) 3.853 5.677 ( 0.000 -3.830 -5.926) 7.056 5.799 ( 0.000 -3.366 -6.614) 7.421 6.196 ( 0.000 -7.867 13.398) 15.537 6.862 ( 0.000 -12.345 -5.107) 13.360 11.558 ( 0.000 0.072 0.532) 0.537 11.670 ( 0.000 1.932 -2.245) 2.962 11.749 ( 0.000 -0.981 1.151) 1.513 11.799 ( 0.000 4.655 -0.311) 4.665 11.824 ( 0.000 0.017 0.531) 0.532 11.925 ( 0.000 4.153 -2.290) 4.742 12.061 ( 0.000 1.078 4.688) 4.811 12.317 ( 0.000 -0.344 -1.805) 1.838 15.757 ( 0.000 0.505 -3.278) 3.317 15.782 ( 0.000 -1.557 -1.317) 2.039 15.956 ( 0.000 0.376 0.753) 0.842 15.987 ( 0.000 -1.638 4.035) 4.354 16.012 ( 0.000 0.719 -0.841) 1.106 16.044 ( 0.000 -1.527 -0.797) 1.723 16.204 ( 0.000 0.858 -1.850) 2.039 16.249 ( 0.000 2.352 -1.937) 3.047 16.302 ( 0.000 6.568 1.146) 6.667 16.320 ( 0.000 2.066 2.385) 3.155 16.378 ( 0.000 -0.080 1.844) 1.845 16.482 ( 0.000 -4.525 0.482) 4.551 26.603 ( 0.000 -0.395 0.154) 0.424 26.614 ( 0.000 -0.562 0.376) 0.676 26.619 ( 0.000 -0.784 -0.237) 0.819 26.637 ( 0.000 -0.331 0.024) 0.332 28.794 ( 0.000 -1.257 1.634) 2.061 29.032 ( 0.000 -3.081 6.996) 7.645 29.071 ( 0.000 -4.285 -4.046) 5.894 29.081 ( 0.000 -1.091 1.400) 1.775 29.275 ( 0.000 -0.565 0.615) 0.835 29.314 ( 0.000 1.625 -2.547) 3.021 29.478 ( 0.000 7.737 1.138) 7.820 29.547 ( 0.000 1.101 -0.782) 1.351 29.736 ( 0.000 -1.409 4.293) 4.518 30.101 ( 0.000 -9.697 -4.782) 10.812 30.995 ( 0.000 2.705 2.661) 3.794 31.345 ( 0.000 2.437 -7.916) 8.283 ======================= Grid point 78 (30/60) ======================= q-point: ( 0.17 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 8.085 16.183 8.667) 20.059 1.171 ( 8.949 17.791 9.693) 22.149 1.754 ( 8.487 8.567 -6.656) 13.775 1.833 ( 4.294 7.299 -2.640) 8.870 1.854 ( 2.305 11.562 -4.630) 12.666 1.986 ( -2.258 3.630 -3.199) 5.339 2.169 ( 9.091 10.330 10.070) 17.052 2.242 ( -4.899 4.440 2.807) 7.183 2.341 ( 2.190 2.657 4.831) 5.933 2.347 ( 1.491 8.915 0.103) 9.039 2.513 ( 0.663 1.089 3.379) 3.611 2.588 ( 0.072 -1.257 -0.983) 1.598 2.634 ( -0.327 -1.198 1.991) 2.346 2.704 ( 0.452 -2.651 -3.540) 4.446 2.774 ( 1.023 -0.270 4.068) 4.203 2.800 ( -2.340 -0.593 2.161) 3.240 2.853 ( 2.921 0.116 0.062) 2.924 3.025 ( -2.555 0.430 -0.240) 2.602 3.071 ( 2.638 0.088 -2.486) 3.625 3.164 ( -2.279 6.416 -3.040) 7.457 3.248 ( 1.879 4.652 -3.620) 6.186 3.365 ( 2.886 3.945 -3.312) 5.905 3.534 ( -2.031 6.596 -2.111) 7.217 3.729 ( -5.511 11.578 -7.032) 14.624 3.851 ( -1.146 -6.045 -2.710) 6.723 3.944 ( -8.244 0.569 -1.038) 8.328 4.295 ( 0.694 -6.339 2.108) 6.716 4.329 ( -1.007 2.413 0.362) 2.640 4.390 ( -4.350 -3.076 1.000) 5.421 4.435 ( -1.635 -1.622 1.224) 2.608 4.621 ( -1.267 -2.236 2.307) 3.453 4.768 ( 6.658 -4.648 -0.454) 8.132 4.916 ( 4.689 -3.587 -1.004) 5.988 4.961 ( 3.335 -1.217 -1.038) 3.699 5.043 ( 0.714 0.220 1.786) 1.936 5.124 ( -3.313 4.206 0.433) 5.371 5.179 ( 0.688 10.924 -0.135) 10.947 5.234 ( 0.995 4.722 6.263) 7.906 5.271 ( 0.135 6.572 4.811) 8.146 5.300 ( 0.422 4.470 1.612) 4.771 5.361 ( 1.176 4.771 -0.310) 4.924 5.402 ( -1.199 2.260 -1.668) 3.054 5.535 ( 0.788 2.605 -1.646) 3.180 5.634 ( 0.781 -0.283 -2.900) 3.017 5.766 ( 5.447 -4.502 -4.557) 8.409 5.791 ( 1.478 -3.618 -6.879) 7.912 6.103 ( -7.582 -5.712 12.951) 16.058 6.781 ( -7.290 -11.442 -5.619) 14.684 11.592 ( 2.984 -0.016 0.666) 3.057 11.686 ( 1.374 1.997 -1.587) 2.897 11.776 ( 2.227 -0.972 0.796) 2.557 11.798 ( 0.241 4.621 0.228) 4.633 11.833 ( 0.684 0.978 0.503) 1.296 11.941 ( 0.472 3.457 -2.288) 4.172 12.051 ( -0.509 1.484 3.834) 4.143 12.293 ( -2.245 -1.182 -1.739) 3.076 15.757 ( 0.234 -0.111 -2.028) 2.045 15.794 ( 0.909 -1.258 -1.329) 2.044 15.905 ( -2.895 0.608 2.586) 3.929 15.979 ( -1.419 -1.540 1.776) 2.746 15.989 ( -1.908 0.514 -0.735) 2.109 16.029 ( -1.369 -1.234 -0.627) 1.947 16.157 ( -2.529 0.914 0.065) 2.690 16.212 ( -2.440 4.292 -0.512) 4.964 16.319 ( 0.585 0.137 2.266) 2.344 16.363 ( 2.830 4.282 0.162) 5.135 16.421 ( 1.729 -1.183 -1.768) 2.741 16.482 ( 1.086 -2.727 -0.063) 2.936 26.604 ( 0.114 -0.387 0.143) 0.428 26.611 ( -0.088 -0.538 0.213) 0.586 26.625 ( 0.370 -0.776 -0.153) 0.873 26.636 ( -0.061 -0.325 0.014) 0.331 28.811 ( 1.567 -1.264 1.985) 2.827 29.007 ( -1.589 -2.482 5.875) 6.573 29.061 ( -0.855 -4.293 -2.637) 5.110 29.105 ( 0.540 -2.250 1.136) 2.577 29.283 ( 1.339 -0.213 -0.389) 1.411 29.318 ( 0.731 1.914 -2.053) 2.900 29.522 ( 3.932 7.423 0.674) 8.427 29.613 ( 5.131 2.711 -0.496) 5.825 29.815 ( 6.598 -2.409 3.689) 7.934 30.147 ( 4.532 -8.575 -4.503) 10.693 30.873 ( -10.923 2.613 2.661) 11.542 31.171 ( -13.905 4.714 -5.459) 15.665 ======================= Grid point 79 (31/60) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 12.514 10.928 7.118) 18.074 1.415 ( 13.167 12.540 7.952) 19.846 1.782 ( -4.246 3.803 -0.356) 5.711 1.863 ( -1.006 2.192 -2.795) 3.692 1.915 ( -1.224 7.349 -2.439) 7.839 1.989 ( -3.223 6.102 2.158) 7.230 2.141 ( 4.102 6.391 -5.340) 9.284 2.340 ( 1.371 2.938 -4.600) 5.628 2.432 ( 7.097 3.812 5.305) 9.646 2.474 ( 6.288 6.222 1.469) 8.968 2.552 ( -1.879 2.205 1.678) 3.348 2.571 ( -1.205 2.843 1.791) 3.570 2.624 ( 6.409 8.298 5.088) 11.654 2.723 ( -0.995 -0.856 0.141) 1.320 2.784 ( 1.740 2.527 1.848) 3.581 2.813 ( 5.451 3.195 2.329) 6.734 2.882 ( 1.075 1.243 1.256) 2.068 3.010 ( 0.272 -1.579 1.737) 2.363 3.054 ( -4.504 12.355 -2.595) 13.404 3.172 ( 3.239 -1.725 -5.564) 6.665 3.272 ( 0.140 1.798 -5.190) 5.495 3.419 ( 1.598 -0.029 -0.473) 1.667 3.484 ( -3.251 5.219 -3.035) 6.857 3.600 ( -10.805 5.558 -1.359) 12.227 3.756 ( -2.994 6.791 1.022) 7.492 3.821 ( -1.765 -3.945 -3.006) 5.264 4.302 ( -0.607 -1.636 2.263) 2.857 4.308 ( -0.853 -0.018 1.565) 1.782 4.365 ( 1.670 -2.708 -0.853) 3.294 4.410 ( -1.022 -0.879 -0.260) 1.373 4.619 ( 1.760 0.460 2.810) 3.347 4.872 ( -7.862 1.842 -2.142) 8.354 4.902 ( 5.946 -4.271 -3.621) 8.167 4.998 ( 2.251 -3.844 -4.420) 6.276 5.051 ( 0.546 5.607 1.192) 5.758 5.148 ( 1.102 1.259 -1.534) 2.270 5.194 ( 0.516 5.043 1.978) 5.442 5.249 ( 1.128 5.437 2.988) 6.306 5.276 ( -1.567 3.297 1.101) 3.813 5.310 ( 1.452 4.007 3.138) 5.292 5.361 ( 0.033 1.327 2.466) 2.801 5.399 ( 0.814 4.343 3.954) 5.930 5.568 ( 2.149 0.664 0.387) 2.283 5.650 ( 0.423 -1.162 -0.535) 1.348 5.745 ( -1.622 -1.665 -2.907) 3.722 5.899 ( -6.237 -3.358 8.858) 11.342 6.027 ( 10.374 -6.465 -6.262) 13.734 6.572 ( -11.821 -10.356 -6.419) 16.976 11.669 ( 3.790 -0.380 0.838) 3.900 11.720 ( 1.552 1.395 -0.154) 2.093 11.802 ( 0.545 3.674 0.573) 3.758 11.833 ( 1.267 1.030 -0.202) 1.645 11.848 ( 1.252 3.965 0.512) 4.189 11.919 ( -2.113 3.689 -0.245) 4.258 12.061 ( 1.765 0.323 1.056) 2.082 12.224 ( -4.119 -2.800 -1.389) 5.170 15.774 ( 1.345 -1.121 -0.387) 1.793 15.812 ( 0.468 -1.187 -0.707) 1.459 15.865 ( -0.742 0.315 1.631) 1.820 15.929 ( -2.837 -0.744 0.957) 3.085 15.954 ( -0.940 -0.458 -0.268) 1.079 15.992 ( -1.884 -0.474 -0.121) 1.946 16.121 ( -0.852 0.834 0.626) 1.346 16.159 ( -2.361 3.164 0.100) 3.949 16.332 ( 0.865 -1.292 1.021) 1.860 16.386 ( -1.098 -0.700 -0.502) 1.396 16.455 ( 2.774 1.668 -1.417) 3.534 16.518 ( 0.941 0.364 -2.382) 2.587 26.607 ( 0.149 -0.384 0.120) 0.429 26.611 ( -0.003 -0.468 0.153) 0.493 26.631 ( 0.241 -0.728 -0.237) 0.803 26.636 ( 0.016 -0.509 -0.095) 0.518 28.857 ( 2.585 -1.365 2.938) 4.145 28.968 ( -2.167 -2.062 5.058) 5.876 29.048 ( -0.170 -4.198 -1.040) 4.328 29.087 ( -1.586 -3.564 1.046) 4.039 29.322 ( 1.742 1.597 -1.472) 2.784 29.345 ( 1.263 2.667 -1.146) 3.166 29.630 ( 5.574 7.283 -1.907) 9.367 29.713 ( 3.185 6.039 -1.316) 6.953 29.986 ( 9.465 -5.246 3.936) 11.515 30.302 ( 9.760 -4.725 -3.731) 11.468 30.573 ( -15.895 1.431 3.181) 16.273 30.850 ( -14.995 3.795 -3.419) 15.842 ======================= Grid point 80 (32/60) ======================= q-point: (-0.50 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -9.482 6.032 4.356) 12.053 1.603 ( 9.482 6.032 4.356) 12.053 1.709 ( -11.122 7.915 4.083) 14.248 1.709 ( 11.122 7.915 4.083) 14.248 1.915 ( -1.534 3.870 -0.633) 4.211 1.915 ( 1.534 3.870 -0.633) 4.211 2.291 ( -5.836 7.010 -6.674) 11.302 2.291 ( 5.836 7.010 -6.674) 11.302 2.501 ( -1.443 1.023 3.171) 3.631 2.501 ( 1.443 1.023 3.171) 3.631 2.553 ( -2.328 3.104 2.433) 4.580 2.553 ( 2.328 3.104 2.433) 4.580 2.699 ( -0.390 -0.796 -0.006) 0.887 2.699 ( 0.390 -0.796 -0.006) 0.887 2.888 ( -3.498 5.268 0.762) 6.369 2.888 ( 3.498 5.268 0.762) 6.369 2.941 ( -3.401 8.852 -0.974) 9.533 2.941 ( 3.401 8.852 -0.974) 9.533 3.168 ( -12.519 2.937 -0.928) 12.893 3.168 ( 12.519 2.937 -0.928) 12.893 3.268 ( -2.985 1.786 -0.496) 3.514 3.268 ( 2.986 1.786 -0.496) 3.514 3.466 ( -2.259 2.065 -0.840) 3.173 3.466 ( 2.259 2.065 -0.840) 3.173 3.779 ( -2.175 2.545 -2.083) 3.943 3.779 ( 2.175 2.545 -2.083) 3.943 4.299 ( -0.137 -0.546 2.127) 2.201 4.299 ( 0.137 -0.546 2.127) 2.201 4.390 ( -0.793 -1.898 -0.737) 2.185 4.390 ( 0.793 -1.898 -0.737) 2.185 4.709 ( -6.510 1.578 0.602) 6.726 4.709 ( 6.510 1.578 0.602) 6.726 5.003 ( -2.378 -3.464 -5.732) 7.107 5.003 ( 2.378 -3.464 -5.732) 7.107 5.090 ( -3.601 4.838 -0.049) 6.031 5.090 ( 3.601 4.838 -0.049) 6.031 5.231 ( -2.069 2.770 1.255) 3.678 5.231 ( 2.069 2.770 1.255) 3.678 5.295 ( -2.248 4.099 -0.214) 4.680 5.295 ( 2.248 4.099 -0.214) 4.680 5.397 ( -1.557 1.624 7.216) 7.558 5.397 ( 1.557 1.624 7.216) 7.558 5.621 ( -2.758 -1.031 2.857) 4.102 5.621 ( 2.758 -1.031 2.857) 4.102 5.767 ( -4.198 -0.293 0.906) 4.305 5.767 ( 4.198 -0.293 0.906) 4.305 6.298 ( -13.352 -9.250 -6.937) 17.662 6.298 ( 13.352 -9.250 -6.937) 17.662 11.731 ( -1.239 -0.522 0.980) 1.663 11.731 ( 1.239 -0.522 0.980) 1.663 11.818 ( -1.258 3.454 0.155) 3.679 11.818 ( 1.258 3.454 0.155) 3.679 11.882 ( -1.299 5.676 -0.011) 5.823 11.882 ( 1.299 5.676 -0.011) 5.823 12.129 ( -4.312 -2.954 -0.497) 5.250 12.129 ( 4.312 -2.954 -0.497) 5.250 15.804 ( -1.151 -1.506 -0.057) 1.896 15.804 ( 1.151 -1.506 -0.057) 1.896 15.877 ( -1.738 -0.175 1.087) 2.058 15.877 ( 1.738 -0.175 1.087) 2.058 15.957 ( -1.138 -0.310 -0.150) 1.189 15.957 ( 1.138 -0.310 -0.150) 1.189 16.121 ( -0.962 1.537 0.334) 1.843 16.121 ( 0.962 1.537 0.334) 1.843 16.356 ( -1.354 -1.589 0.019) 2.088 16.356 ( 1.354 -1.589 0.019) 2.088 16.508 ( -1.751 1.774 -2.166) 3.302 16.508 ( 1.751 1.774 -2.166) 3.302 26.610 ( -0.071 -0.415 0.118) 0.437 26.610 ( 0.071 -0.415 0.118) 0.437 26.635 ( -0.094 -0.664 -0.225) 0.707 26.635 ( 0.094 -0.664 -0.225) 0.707 28.915 ( -2.735 -1.622 4.075) 5.169 28.915 ( 2.735 -1.622 4.075) 5.169 29.057 ( -1.033 -4.167 0.291) 4.303 29.057 ( 1.033 -4.167 0.291) 4.303 29.350 ( -0.755 2.943 -1.034) 3.209 29.350 ( 0.755 2.943 -1.034) 3.209 29.723 ( -2.354 6.826 -3.054) 7.839 29.723 ( 2.354 6.826 -3.054) 7.839 30.238 ( -14.211 -2.776 3.933) 15.004 30.238 ( 14.211 -2.776 3.933) 15.004 30.551 ( -12.886 0.126 -2.988) 13.229 30.551 ( 12.886 0.126 -2.988) 13.229 ======================= Grid point 84 (33/60) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 0.000 15.178 3.868) 15.663 1.436 ( 0.000 16.339 3.480) 16.705 1.810 ( 0.000 8.300 -5.348) 9.874 1.945 ( 0.000 7.608 0.705) 7.641 2.022 ( 0.000 -0.806 -1.804) 1.976 2.079 ( 0.000 8.746 -11.733) 14.634 2.170 ( 0.000 2.845 6.585) 7.173 2.325 ( 0.000 4.591 6.840) 8.238 2.376 ( 0.000 0.228 -1.317) 1.337 2.507 ( 0.000 -4.022 2.420) 4.694 2.529 ( 0.000 -6.468 -1.979) 6.764 2.533 ( 0.000 -0.300 -1.464) 1.494 2.625 ( 0.000 10.572 5.613) 11.970 2.658 ( 0.000 -1.827 1.915) 2.647 2.708 ( 0.000 -3.687 2.765) 4.608 2.770 ( 0.000 -2.824 0.821) 2.941 2.831 ( 0.000 7.136 -3.501) 7.949 3.067 ( 0.000 -0.510 -3.386) 3.424 3.105 ( 0.000 1.369 -1.915) 2.354 3.241 ( 0.000 4.141 3.302) 5.296 3.280 ( 0.000 4.872 2.198) 5.345 3.425 ( 0.000 2.380 -5.168) 5.689 3.683 ( 0.000 1.883 5.642) 5.948 3.768 ( 0.000 -0.955 -6.859) 6.925 3.952 ( 0.000 -3.170 -4.062) 5.152 4.074 ( 0.000 6.312 -9.727) 11.595 4.127 ( 0.000 -7.601 4.308) 8.737 4.365 ( 0.000 -2.604 1.147) 2.846 4.428 ( 0.000 2.657 -3.965) 4.773 4.434 ( 0.000 -4.967 0.175) 4.970 4.480 ( 0.000 -1.892 0.763) 2.040 4.601 ( 0.000 -5.963 -0.236) 5.967 4.782 ( 0.000 -2.186 3.147) 3.831 4.849 ( 0.000 0.622 10.599) 10.618 5.151 ( 0.000 4.947 -0.428) 4.966 5.233 ( 0.000 2.767 -2.192) 3.531 5.325 ( 0.000 4.703 5.095) 6.934 5.341 ( 0.000 0.813 -3.702) 3.790 5.409 ( 0.000 6.633 -0.826) 6.684 5.432 ( 0.000 8.142 1.267) 8.240 5.460 ( 0.000 8.273 1.708) 8.447 5.465 ( 0.000 4.092 -0.204) 4.097 5.611 ( 0.000 -1.581 -3.128) 3.505 5.621 ( 0.000 -0.486 -0.753) 0.896 5.638 ( 0.000 5.673 -1.533) 5.877 5.730 ( 0.000 -2.749 -6.615) 7.164 6.078 ( 0.000 -3.766 10.536) 11.189 6.594 ( 0.000 -15.151 -3.922) 15.650 11.569 ( 0.000 1.038 0.414) 1.117 11.670 ( 0.000 -1.116 -1.349) 1.751 11.722 ( 0.000 -1.643 -0.231) 1.660 11.779 ( 0.000 -2.499 -0.738) 2.606 11.921 ( 0.000 5.711 1.126) 5.821 12.028 ( 0.000 4.801 -0.169) 4.804 12.101 ( 0.000 3.434 2.391) 4.185 12.309 ( 0.000 -0.709 -1.617) 1.766 15.773 ( 0.000 0.462 -1.055) 1.152 15.780 ( 0.000 1.478 -3.048) 3.388 15.949 ( 0.000 -1.820 1.803) 2.561 15.961 ( 0.000 -0.224 0.046) 0.229 16.030 ( 0.000 0.531 -0.275) 0.598 16.058 ( 0.000 3.533 -0.364) 3.552 16.188 ( 0.000 -2.227 0.671) 2.326 16.278 ( 0.000 0.851 -2.177) 2.337 16.321 ( 0.000 -0.740 -0.200) 0.767 16.352 ( 0.000 -3.646 0.704) 3.713 16.422 ( 0.000 3.143 2.835) 4.233 16.441 ( 0.000 2.478 1.582) 2.940 26.593 ( 0.000 -0.527 -0.080) 0.533 26.603 ( 0.000 -0.754 -0.271) 0.801 26.610 ( 0.000 0.120 0.564) 0.577 26.630 ( 0.000 -0.377 0.109) 0.392 28.783 ( 0.000 0.301 -0.016) 0.301 28.974 ( 0.000 -5.091 -3.554) 6.209 28.985 ( 0.000 -1.680 5.593) 5.840 29.061 ( 0.000 -1.798 1.568) 2.386 29.250 ( 0.000 -0.933 0.609) 1.115 29.346 ( 0.000 1.220 -3.915) 4.101 29.531 ( 0.000 -1.617 4.722) 4.992 29.620 ( 0.000 6.444 1.094) 6.536 29.743 ( 0.000 1.587 -0.042) 1.587 29.899 ( 0.000 -10.587 -3.469) 11.141 31.088 ( 0.000 6.412 1.936) 6.698 31.364 ( 0.000 -0.517 -5.058) 5.084 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.17 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 4.935 13.367 3.597) 14.696 1.514 ( 6.055 16.360 6.083) 18.475 1.854 ( 0.922 3.996 -4.607) 6.168 1.947 ( -0.294 3.297 -3.022) 4.482 2.034 ( 4.653 4.857 1.007) 6.801 2.065 ( -0.993 7.209 -4.662) 8.642 2.232 ( 4.481 2.201 -1.691) 5.271 2.322 ( -3.571 3.763 2.358) 5.698 2.400 ( 4.772 3.154 4.316) 7.166 2.489 ( -0.068 -0.793 -1.504) 1.702 2.535 ( 0.330 -4.327 -2.083) 4.814 2.587 ( 4.096 -3.136 0.540) 5.187 2.632 ( -0.916 -0.930 -0.434) 1.376 2.690 ( 2.918 3.676 5.856) 7.505 2.753 ( 4.393 0.304 5.790) 7.274 2.798 ( 3.152 -0.193 0.397) 3.183 2.884 ( 3.975 6.908 -1.903) 8.194 3.058 ( -0.892 -1.015 -3.061) 3.346 3.062 ( -3.277 3.076 0.227) 4.501 3.216 ( 0.319 3.074 -0.626) 3.153 3.359 ( 4.436 6.142 2.115) 7.866 3.396 ( -3.014 -0.280 -4.463) 5.393 3.669 ( -0.798 1.899 4.200) 4.678 3.763 ( -0.383 0.576 -5.549) 5.592 3.889 ( -5.804 -0.937 -2.862) 6.539 3.989 ( -5.573 8.219 -6.775) 12.022 4.175 ( 4.005 -5.590 3.475) 7.705 4.338 ( -1.887 -0.907 0.266) 2.110 4.359 ( -2.766 -0.909 0.122) 2.914 4.427 ( -0.966 0.702 -2.058) 2.380 4.553 ( 1.831 -4.211 -0.618) 4.633 4.661 ( 5.571 -7.414 -1.597) 9.410 4.812 ( 2.848 -4.353 0.159) 5.204 4.871 ( 1.504 -3.445 8.087) 8.918 5.120 ( -5.692 5.152 -2.221) 7.992 5.195 ( 0.085 3.158 -0.012) 3.159 5.323 ( 0.184 4.258 4.711) 6.353 5.345 ( -0.422 -0.896 -2.009) 2.240 5.391 ( -1.470 6.308 -0.514) 6.497 5.431 ( -1.754 6.450 1.070) 6.769 5.442 ( 0.661 8.858 0.898) 8.928 5.512 ( 3.248 5.005 0.486) 5.986 5.577 ( -1.807 2.534 0.027) 3.112 5.643 ( 0.887 1.078 -1.589) 2.115 5.702 ( 5.573 -0.707 -1.570) 5.833 5.733 ( 0.437 -1.387 -5.680) 5.863 6.022 ( -4.737 -2.322 9.626) 10.977 6.535 ( -5.520 -13.787 -4.172) 15.426 11.599 ( 2.579 0.768 0.510) 2.739 11.690 ( 1.659 -0.868 -1.514) 2.408 11.741 ( 1.602 -2.168 0.851) 2.827 11.795 ( 1.439 -2.383 -0.890) 2.923 11.925 ( 0.480 5.837 1.400) 6.022 12.043 ( 0.728 5.576 -1.334) 5.779 12.090 ( -0.648 2.563 2.270) 3.485 12.279 ( -2.788 -0.601 -1.559) 3.250 15.772 ( 0.061 1.287 -1.853) 2.258 15.791 ( 0.831 0.738 -1.525) 1.887 15.917 ( -2.220 0.123 2.848) 3.613 15.946 ( -1.464 -1.358 -0.002) 1.996 16.012 ( -1.841 0.620 -0.731) 2.076 16.032 ( -1.872 2.667 -0.149) 3.262 16.149 ( -2.340 -1.677 1.477) 3.236 16.266 ( -3.293 -0.103 -0.815) 3.394 16.306 ( 0.762 0.145 0.712) 1.053 16.371 ( 0.737 -2.328 -1.228) 2.733 16.445 ( 1.724 3.156 0.477) 3.628 16.465 ( 2.294 0.170 1.231) 2.609 26.595 ( 0.175 -0.471 -0.039) 0.504 26.605 ( 0.101 -0.403 -0.121) 0.432 26.612 ( 0.195 -0.246 0.343) 0.465 26.629 ( -0.076 -0.355 0.073) 0.370 28.797 ( 1.365 0.070 0.558) 1.477 28.967 ( -1.221 -1.750 4.192) 4.704 28.973 ( -0.274 -4.361 -2.025) 4.816 29.055 ( -0.996 -3.035 1.698) 3.617 29.277 ( 2.822 0.385 -0.527) 2.896 29.357 ( 1.005 1.988 -3.511) 4.158 29.567 ( 3.133 -2.106 2.889) 4.754 29.714 ( 8.331 6.115 2.858) 10.723 29.763 ( 1.186 -2.827 -0.948) 3.209 29.993 ( 8.551 -6.243 -3.136) 11.042 30.966 ( -10.949 6.541 2.104) 12.927 31.224 ( -12.151 0.687 -4.202) 12.876 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 8.021 10.028 4.572) 13.631 1.667 ( 8.121 11.998 5.814) 15.611 1.818 ( -3.478 1.767 0.971) 4.020 1.931 ( -1.144 3.288 -4.008) 5.309 2.027 ( -1.638 4.663 0.487) 4.966 2.118 ( -4.363 7.020 2.629) 8.673 2.283 ( 7.453 7.938 -5.267) 12.096 2.378 ( 4.439 1.051 -4.147) 6.165 2.489 ( 3.926 1.505 0.672) 4.257 2.506 ( 1.348 -0.967 -0.364) 1.698 2.571 ( 2.269 -0.432 3.010) 3.794 2.591 ( -2.149 1.243 0.696) 2.579 2.650 ( 0.924 -4.538 -1.168) 4.776 2.710 ( -0.551 0.866 2.772) 2.956 2.828 ( 1.602 -2.734 2.864) 4.271 2.913 ( 3.409 3.930 0.466) 5.223 2.969 ( 2.294 0.345 -0.930) 2.499 3.034 ( 6.469 7.677 3.818) 10.741 3.078 ( 1.378 -2.474 -3.161) 4.244 3.246 ( 2.183 6.454 -2.922) 7.413 3.291 ( -4.876 -1.413 -2.468) 5.645 3.458 ( 4.603 6.100 0.474) 7.656 3.645 ( -2.334 5.280 0.222) 5.777 3.681 ( -10.077 5.287 -0.683) 11.400 3.801 ( 1.164 2.577 -1.986) 3.456 3.907 ( -2.261 9.565 -2.642) 10.177 4.260 ( 3.218 -3.900 2.211) 5.519 4.303 ( -1.058 -0.437 1.599) 1.966 4.318 ( -0.963 -1.303 -1.715) 2.359 4.392 ( -2.139 -0.865 -1.967) 3.032 4.604 ( 3.605 -2.790 0.366) 4.573 4.761 ( 2.871 -9.994 -4.750) 11.432 4.878 ( 0.775 -6.603 0.183) 6.651 4.894 ( 0.773 -3.418 -2.498) 4.303 4.980 ( -3.441 -0.360 2.129) 4.063 5.191 ( -3.377 1.383 -2.418) 4.378 5.281 ( -1.626 1.722 1.144) 2.630 5.347 ( 1.199 2.473 3.790) 4.681 5.385 ( -1.639 6.194 2.809) 6.995 5.395 ( 0.222 4.417 0.642) 4.469 5.476 ( 2.259 8.869 0.623) 9.174 5.550 ( -0.594 8.063 0.890) 8.133 5.581 ( 2.350 0.749 1.624) 2.953 5.644 ( -0.705 0.906 0.689) 1.339 5.724 ( 0.315 0.106 -2.421) 2.444 5.850 ( 1.538 -0.966 3.435) 3.886 5.938 ( 2.611 -2.585 -0.207) 3.680 6.367 ( -9.872 -10.703 -4.307) 15.185 11.664 ( 3.123 0.093 0.711) 3.204 11.723 ( 0.929 -0.377 -0.316) 1.051 11.788 ( 2.493 -3.101 0.804) 4.060 11.827 ( 1.041 -2.314 -0.501) 2.587 11.948 ( 1.814 6.025 1.099) 6.388 12.033 ( -1.229 6.654 -0.882) 6.824 12.093 ( 0.591 1.807 0.075) 1.903 12.199 ( -4.389 -0.084 -1.279) 4.572 15.780 ( 0.800 1.489 -0.631) 1.804 15.809 ( 0.560 0.695 -0.549) 1.048 15.880 ( -1.025 0.838 1.985) 2.386 15.909 ( -1.683 -1.216 1.104) 2.352 15.963 ( -1.864 1.346 -0.586) 2.373 15.992 ( -1.917 0.722 0.020) 2.048 16.112 ( -0.889 -1.873 1.305) 2.450 16.183 ( -3.889 -1.449 0.246) 4.157 16.327 ( 1.086 1.353 0.146) 1.741 16.369 ( -0.650 0.680 -1.076) 1.429 16.490 ( 2.108 0.917 -0.881) 2.462 16.512 ( 1.559 -1.247 -0.917) 2.197 26.600 ( 0.253 -0.322 0.050) 0.412 26.606 ( 0.003 -0.041 0.141) 0.147 26.617 ( 0.259 -0.637 -0.049) 0.690 26.627 ( -0.150 -0.415 -0.031) 0.442 28.838 ( 2.342 -0.348 1.747) 2.943 28.936 ( -1.768 -1.085 3.958) 4.468 28.969 ( 0.131 -3.927 -0.938) 4.039 29.021 ( -1.912 -3.246 1.520) 4.063 29.349 ( 3.249 1.686 -1.943) 4.144 29.390 ( 1.675 2.447 -2.064) 3.613 29.651 ( 4.369 -3.662 -1.005) 5.788 29.773 ( -0.470 -5.141 -2.761) 5.854 29.951 ( 13.438 5.934 4.755) 15.440 30.234 ( 13.288 -2.342 -2.732) 13.767 30.658 ( -16.837 6.669 2.999) 18.356 30.905 ( -16.509 1.314 -2.860) 16.807 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -6.178 5.528 4.177) 9.283 1.715 ( 6.178 5.528 4.177) 9.283 1.844 ( -7.427 4.758 1.161) 8.897 1.844 ( 7.427 4.758 1.161) 8.897 2.026 ( -2.194 8.148 1.555) 8.580 2.026 ( 2.194 8.148 1.555) 8.580 2.408 ( -2.155 3.599 -7.206) 8.338 2.408 ( 2.155 3.599 -7.206) 8.338 2.526 ( -1.630 1.103 4.292) 4.722 2.526 ( 1.630 1.103 4.292) 4.722 2.577 ( -3.852 1.397 0.430) 4.120 2.577 ( 3.852 1.397 0.430) 4.120 2.689 ( -3.104 -0.118 0.090) 3.108 2.689 ( 3.104 -0.118 0.090) 3.108 2.869 ( -3.610 -3.183 0.637) 4.855 2.869 ( 3.610 -3.183 0.637) 4.855 3.063 ( -2.962 -1.203 -1.723) 3.632 3.063 ( 2.962 -1.203 -1.723) 3.632 3.171 ( -4.777 -1.098 -2.350) 5.436 3.171 ( 4.777 -1.098 -2.350) 5.436 3.422 ( -11.738 10.524 1.712) 15.857 3.422 ( 11.738 10.524 1.712) 15.857 3.566 ( -4.567 8.614 -1.082) 9.810 3.566 ( 4.567 8.614 -1.082) 9.810 3.856 ( -2.917 6.060 -0.554) 6.749 3.856 ( 2.917 6.060 -0.554) 6.749 4.292 ( -0.656 -0.413 1.371) 1.575 4.292 ( 0.656 -0.413 1.371) 1.575 4.338 ( -2.620 -3.212 -1.687) 4.475 4.338 ( 2.620 -3.212 -1.687) 4.475 4.712 ( -6.000 -3.959 -2.403) 7.579 4.712 ( 6.000 -3.959 -2.403) 7.579 4.878 ( -1.508 -5.436 -0.401) 5.656 4.878 ( 1.508 -5.436 -0.401) 5.656 5.059 ( -6.742 -4.506 -2.671) 8.538 5.059 ( 6.742 -4.506 -2.671) 8.538 5.313 ( -2.907 4.761 1.854) 5.879 5.313 ( 2.907 4.761 1.854) 5.879 5.392 ( -0.964 3.652 3.390) 5.075 5.392 ( 0.964 3.652 3.390) 5.075 5.525 ( -1.911 8.705 0.956) 8.963 5.525 ( 1.911 8.705 0.956) 8.963 5.618 ( -1.373 0.267 1.605) 2.129 5.618 ( 1.374 0.267 1.605) 2.129 5.771 ( -4.034 1.415 2.079) 4.754 5.771 ( 4.034 1.415 2.079) 4.754 6.137 ( -11.148 -7.263 -4.179) 13.946 6.137 ( 11.148 -7.263 -4.179) 13.946 11.717 ( -1.540 -0.409 0.848) 1.805 11.717 ( 1.540 -0.409 0.848) 1.805 11.827 ( -0.991 -2.406 0.024) 2.603 11.827 ( 0.991 -2.406 0.024) 2.603 11.999 ( -2.287 5.971 -0.176) 6.397 11.999 ( 2.287 5.971 -0.176) 6.397 12.118 ( -2.420 1.290 -0.818) 2.862 12.118 ( 2.420 1.290 -0.818) 2.862 15.803 ( -1.066 1.237 -0.007) 1.633 15.803 ( 1.066 1.237 -0.007) 1.633 15.879 ( -0.947 0.149 1.455) 1.742 15.879 ( 0.947 0.149 1.455) 1.742 15.957 ( -1.071 0.432 -0.176) 1.168 15.957 ( 1.071 0.432 -0.176) 1.168 16.120 ( -1.735 -2.060 0.642) 2.769 16.120 ( 1.735 -2.060 0.642) 2.769 16.350 ( -1.041 1.656 -0.511) 2.021 16.350 ( 1.041 1.656 -0.511) 2.021 16.522 ( -0.626 -0.651 -1.405) 1.670 16.522 ( 0.626 -0.651 -1.405) 1.670 26.604 ( -0.172 -0.125 0.155) 0.263 26.604 ( 0.172 -0.125 0.155) 0.263 26.623 ( -0.230 -0.582 -0.140) 0.642 26.623 ( 0.230 -0.582 -0.140) 0.642 28.891 ( -2.424 -0.714 2.966) 3.896 28.891 ( 2.424 -0.714 2.966) 3.896 28.984 ( -1.323 -3.366 0.591) 3.664 28.984 ( 1.323 -3.366 0.591) 3.664 29.399 ( -1.129 2.591 -1.612) 3.254 29.399 ( 1.129 2.591 -1.612) 3.254 29.735 ( -3.110 -5.251 -3.272) 6.925 29.735 ( 3.110 -5.251 -3.272) 6.925 30.276 ( -16.442 6.574 3.562) 18.063 30.276 ( 16.442 6.574 3.562) 18.063 30.558 ( -15.231 -0.094 -1.760) 15.332 30.558 ( 15.231 -0.094 -1.760) 15.332 ======================= Grid point 91 (37/60) ======================= q-point: ( 0.00 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 0.000 8.351 -4.464) 9.469 1.651 ( 0.000 4.277 -3.661) 5.630 1.970 ( 0.000 5.545 6.006) 8.175 1.989 ( 0.000 -0.549 4.740) 4.772 2.051 ( 0.000 5.854 -0.412) 5.869 2.210 ( 0.000 -0.549 -6.093) 6.118 2.286 ( 0.000 -2.848 -2.802) 3.995 2.292 ( 0.000 9.140 2.063) 9.370 2.391 ( 0.000 -7.261 -4.189) 8.382 2.426 ( 0.000 5.434 2.697) 6.066 2.443 ( 0.000 -4.677 3.613) 5.910 2.508 ( 0.000 -2.471 -2.715) 3.671 2.627 ( 0.000 -1.098 2.388) 2.628 2.652 ( 0.000 -2.497 2.602) 3.606 2.672 ( 0.000 0.658 1.819) 1.934 2.708 ( 0.000 -2.759 0.850) 2.886 2.983 ( 0.000 3.578 -5.662) 6.698 3.032 ( 0.000 -2.366 -5.842) 6.303 3.200 ( 0.000 6.937 -2.402) 7.341 3.305 ( 0.000 -3.398 -2.967) 4.511 3.377 ( 0.000 10.096 3.172) 10.582 3.523 ( 0.000 6.223 -0.075) 6.223 3.589 ( 0.000 -4.716 3.737) 6.017 3.769 ( 0.000 -12.245 1.591) 12.348 3.862 ( 0.000 6.595 2.351) 7.001 3.991 ( 0.000 -6.380 3.424) 7.241 4.229 ( 0.000 7.074 -7.249) 10.128 4.341 ( 0.000 -4.607 -2.587) 5.284 4.370 ( 0.000 2.767 -0.374) 2.792 4.437 ( 0.000 -1.983 -3.994) 4.459 4.455 ( 0.000 -0.580 -1.954) 2.038 4.481 ( 0.000 -4.796 -1.957) 5.180 4.807 ( 0.000 2.732 8.135) 8.581 4.845 ( 0.000 -1.066 10.371) 10.425 5.233 ( 0.000 3.742 -1.224) 3.937 5.302 ( 0.000 -3.240 -3.429) 4.717 5.311 ( 0.000 5.133 -3.027) 5.959 5.410 ( 0.000 4.182 3.138) 5.228 5.414 ( 0.000 -4.614 -2.415) 5.208 5.481 ( 0.000 -2.685 1.568) 3.109 5.560 ( 0.000 5.398 -0.469) 5.418 5.600 ( 0.000 4.636 1.287) 4.812 5.625 ( 0.000 1.509 0.558) 1.609 5.635 ( 0.000 -1.588 -0.007) 1.588 5.733 ( 0.000 3.482 -2.047) 4.039 5.735 ( 0.000 3.224 -6.277) 7.057 6.077 ( 0.000 5.128 6.375) 8.182 6.292 ( 0.000 -15.069 -0.324) 15.073 11.597 ( 0.000 1.816 0.456) 1.873 11.637 ( 0.000 -2.133 0.443) 2.178 11.706 ( 0.000 0.296 -1.695) 1.721 11.731 ( 0.000 -2.098 -1.266) 2.451 12.016 ( 0.000 3.779 1.914) 4.236 12.061 ( 0.000 -0.730 2.420) 2.528 12.199 ( 0.000 5.300 -1.118) 5.416 12.278 ( 0.000 -2.741 -1.541) 3.144 15.791 ( 0.000 1.031 -0.757) 1.279 15.800 ( 0.000 0.323 -1.527) 1.561 15.928 ( 0.000 -0.071 -0.230) 0.241 15.943 ( 0.000 -1.267 -0.931) 1.572 16.067 ( 0.000 2.881 0.767) 2.981 16.128 ( 0.000 -2.150 0.472) 2.201 16.145 ( 0.000 3.813 0.622) 3.864 16.245 ( 0.000 -5.183 -0.448) 5.203 16.298 ( 0.000 0.170 -1.256) 1.268 16.307 ( 0.000 -0.621 -1.447) 1.575 16.472 ( 0.000 1.741 2.888) 3.372 16.482 ( 0.000 0.870 2.332) 2.489 26.587 ( 0.000 -0.044 -0.136) 0.142 26.591 ( 0.000 -0.463 -0.221) 0.513 26.615 ( 0.000 0.352 0.413) 0.543 26.623 ( 0.000 -0.393 0.241) 0.461 28.811 ( 0.000 2.614 -1.734) 3.137 28.881 ( 0.000 -4.420 -3.091) 5.394 28.973 ( 0.000 0.636 4.210) 4.258 29.010 ( 0.000 -2.848 2.855) 4.032 29.267 ( 0.000 2.586 0.449) 2.625 29.329 ( 0.000 -2.950 -1.310) 3.228 29.553 ( 0.000 4.581 2.038) 5.013 29.676 ( 0.000 -5.257 0.585) 5.290 29.746 ( 0.000 -0.302 -1.615) 1.643 29.764 ( 0.000 0.057 -0.498) 0.502 31.219 ( 0.000 6.484 0.161) 6.486 31.322 ( 0.000 -3.839 -2.304) 4.477 ======================= Grid point 92 (38/60) ======================= q-point: ( 0.17 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 3.007 8.524 -2.658) 9.422 1.720 ( 4.475 1.209 -3.311) 5.696 1.915 ( -2.193 5.164 6.349) 8.472 2.014 ( -1.672 -0.671 4.125) 4.501 2.090 ( 4.642 6.711 0.178) 8.162 2.217 ( 1.211 4.558 -5.235) 7.046 2.303 ( 1.474 -4.235 -1.198) 4.641 2.329 ( 3.180 6.885 -1.615) 7.754 2.399 ( 0.521 -6.975 -2.158) 7.319 2.443 ( 1.036 -3.549 1.387) 3.948 2.482 ( 3.857 3.644 1.122) 5.423 2.535 ( 1.882 -1.973 -1.359) 3.046 2.624 ( 0.172 0.982 1.262) 1.608 2.685 ( 1.666 -2.054 0.982) 2.821 2.720 ( 3.952 -1.294 4.484) 6.115 2.760 ( 5.324 -3.027 0.607) 6.154 3.002 ( 1.491 2.070 -4.092) 4.822 3.028 ( -0.153 -1.287 -4.062) 4.264 3.170 ( -3.450 6.126 0.628) 7.059 3.274 ( -2.150 -3.237 -2.049) 4.393 3.405 ( 1.172 8.953 0.989) 9.084 3.542 ( 2.111 7.491 -0.646) 7.809 3.601 ( 2.167 -3.704 2.011) 4.740 3.755 ( -0.941 -8.531 -0.720) 8.613 3.879 ( 1.113 6.312 1.935) 6.695 4.018 ( 2.523 -6.914 2.753) 7.858 4.202 ( -1.786 7.832 -4.596) 9.255 4.312 ( -1.874 -3.212 -1.579) 4.040 4.367 ( -0.703 3.116 -0.308) 3.209 4.441 ( -1.004 1.202 -3.484) 3.820 4.461 ( 0.810 -5.457 -1.243) 5.655 4.509 ( 2.512 -6.165 -3.803) 7.667 4.794 ( -0.345 1.090 4.965) 5.095 4.823 ( -1.641 -1.785 7.212) 7.609 5.222 ( -6.900 4.771 -2.489) 8.750 5.261 ( 1.000 3.306 -1.248) 3.672 5.305 ( -1.427 -1.834 -1.524) 2.779 5.365 ( -0.773 -3.045 -1.405) 3.442 5.424 ( -0.133 1.988 2.837) 3.467 5.479 ( -0.482 -2.213 2.252) 3.194 5.554 ( -0.435 5.123 -0.122) 5.143 5.607 ( 0.346 2.372 -0.614) 2.474 5.638 ( 0.884 1.340 1.210) 2.010 5.661 ( 2.318 0.198 0.087) 2.328 5.733 ( 1.031 4.024 -2.660) 4.933 5.766 ( 1.914 1.739 -3.343) 4.227 6.044 ( -2.908 6.212 5.955) 9.083 6.259 ( -3.188 -14.010 -0.567) 14.380 11.623 ( 2.181 1.648 0.440) 2.769 11.660 ( 2.029 -2.049 0.186) 2.890 11.719 ( 1.023 0.245 -0.851) 1.353 11.745 ( 1.212 -2.272 -1.054) 2.782 12.025 ( 0.831 4.090 1.691) 4.503 12.076 ( 1.218 -1.069 1.703) 2.351 12.182 ( -1.513 5.086 -1.201) 5.440 12.254 ( -2.186 -2.312 -1.483) 3.510 15.797 ( 0.578 1.171 -0.976) 1.630 15.807 ( 0.641 0.345 -1.284) 1.476 15.911 ( -1.361 0.001 0.785) 1.572 15.925 ( -1.554 -1.071 -0.344) 1.919 16.041 ( -2.019 2.485 0.577) 3.253 16.092 ( -2.467 -0.855 0.467) 2.652 16.114 ( -2.661 2.436 1.011) 3.747 16.204 ( -3.461 -4.790 -0.057) 5.910 16.326 ( 2.277 1.389 -0.913) 2.819 16.350 ( 2.933 -0.845 -2.314) 3.831 16.474 ( 0.095 0.763 2.180) 2.312 16.481 ( -0.019 0.459 1.445) 1.516 26.590 ( 0.268 0.001 -0.111) 0.290 26.595 ( 0.303 -0.458 -0.224) 0.593 26.615 ( -0.040 0.320 0.378) 0.497 26.622 ( -0.066 -0.384 0.199) 0.437 28.820 ( 0.882 2.285 -0.990) 2.642 28.884 ( 0.302 -4.161 -2.252) 4.741 28.960 ( -1.028 0.676 3.733) 3.931 28.995 ( -1.168 -2.766 2.666) 4.015 29.310 ( 3.642 2.948 -0.882) 4.768 29.368 ( 3.035 -1.813 -3.126) 4.719 29.547 ( 0.248 2.188 3.099) 3.801 29.645 ( -1.154 -6.597 0.642) 6.728 29.842 ( 9.006 4.918 -0.133) 10.262 29.914 ( 10.618 -2.924 -1.322) 11.093 31.099 ( -10.788 6.459 0.404) 12.580 31.197 ( -11.092 -3.365 -1.915) 11.748 ======================= Grid point 93 (39/60) ======================= q-point: ( 0.33 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 5.402 6.179 -0.159) 8.209 1.793 ( 2.314 -0.692 -0.318) 2.436 1.882 ( -1.174 5.504 6.405) 8.526 1.960 ( -3.631 -1.394 1.844) 4.304 2.155 ( 2.302 9.510 -0.479) 9.797 2.258 ( -0.074 7.072 -2.183) 7.401 2.337 ( 1.858 -6.061 -3.033) 7.027 2.398 ( 0.601 -4.215 -3.913) 5.782 2.447 ( 6.175 3.996 0.465) 7.370 2.523 ( 6.272 0.438 -0.497) 6.307 2.555 ( 2.991 -0.815 -0.319) 3.116 2.575 ( 1.875 -1.674 0.601) 2.585 2.624 ( 0.606 1.944 -0.329) 2.063 2.709 ( 0.575 -5.168 0.208) 5.204 2.793 ( 1.153 4.383 3.092) 5.487 2.895 ( 4.564 -4.439 0.081) 6.368 2.998 ( -1.706 2.670 0.078) 3.169 3.034 ( -0.048 -1.563 -1.324) 2.049 3.098 ( -1.299 1.394 4.027) 4.455 3.178 ( -5.633 -6.270 1.807) 8.621 3.474 ( 5.410 11.658 -1.729) 12.968 3.603 ( 3.081 3.454 -2.894) 5.459 3.667 ( 2.417 0.104 -1.061) 2.642 3.717 ( -3.151 -1.776 -2.125) 4.195 3.925 ( 4.033 9.241 1.354) 10.174 4.086 ( 2.727 -0.816 -1.816) 3.376 4.172 ( -0.580 2.571 -0.241) 2.646 4.273 ( -1.731 -3.193 -0.962) 3.758 4.345 ( -1.102 4.139 -0.334) 4.296 4.399 ( -2.691 2.850 -1.829) 4.326 4.482 ( 1.195 -8.426 -0.726) 8.541 4.546 ( 0.264 -10.480 -3.983) 11.215 4.807 ( 1.070 -0.340 2.526) 2.765 4.830 ( 4.111 -2.275 0.325) 4.710 5.051 ( -8.388 5.060 -0.195) 9.798 5.148 ( -8.354 -4.509 -1.562) 9.621 5.337 ( 2.671 3.875 0.147) 4.709 5.391 ( 1.449 0.218 0.596) 1.582 5.428 ( 0.503 0.846 1.551) 1.837 5.456 ( -1.497 -0.390 1.579) 2.211 5.558 ( 1.322 3.096 0.764) 3.452 5.606 ( 0.067 -0.928 -0.935) 1.319 5.653 ( -0.631 2.838 0.602) 2.969 5.672 ( -1.193 0.983 -0.152) 1.553 5.779 ( 3.078 4.641 -0.265) 5.575 5.850 ( 6.132 -1.738 -0.841) 6.429 5.964 ( -4.317 7.318 4.497) 9.613 6.156 ( -6.278 -10.923 -0.686) 12.617 11.678 ( 2.676 1.366 0.412) 3.033 11.713 ( 2.406 -1.531 -0.342) 2.872 11.740 ( 0.804 -0.301 0.556) 1.023 11.771 ( 0.771 -2.719 -0.359) 2.849 12.052 ( 1.726 4.273 0.821) 4.681 12.104 ( 1.258 -0.999 0.386) 1.653 12.142 ( -1.987 4.284 -1.131) 4.855 12.194 ( -3.188 -1.086 -1.187) 3.571 15.815 ( 1.106 1.647 -0.672) 2.095 15.826 ( 1.059 0.640 -0.445) 1.315 15.884 ( -0.958 -0.338 1.798) 2.065 15.889 ( -1.511 -0.697 0.598) 1.768 15.998 ( -1.659 2.402 0.011) 2.919 16.035 ( -3.091 3.257 0.234) 4.496 16.059 ( -1.611 -2.900 1.146) 3.510 16.118 ( -4.019 -4.340 0.277) 5.922 16.376 ( 2.167 3.096 -0.628) 3.831 16.404 ( 1.627 1.442 -2.019) 2.967 16.475 ( 0.168 -1.625 0.635) 1.753 16.484 ( 0.199 -1.380 -0.250) 1.417 26.597 ( 0.400 0.102 -0.034) 0.414 26.603 ( 0.413 -0.382 -0.181) 0.591 26.613 ( -0.186 0.196 0.264) 0.378 26.619 ( -0.230 -0.394 0.086) 0.464 28.849 ( 1.817 1.530 0.507) 2.429 28.897 ( 0.978 -3.240 -0.479) 3.418 28.933 ( -1.576 0.703 2.952) 3.419 28.964 ( -1.675 -2.435 2.101) 3.626 29.400 ( 4.294 3.568 -2.396) 6.076 29.441 ( 3.422 1.601 -3.760) 5.330 29.564 ( 0.981 -2.603 1.150) 3.010 29.630 ( -0.863 -7.215 -0.617) 7.293 30.091 ( 13.969 6.549 1.459) 15.497 30.186 ( 14.547 -3.277 -0.749) 14.931 30.795 ( -16.757 6.558 1.148) 18.031 30.890 ( -16.692 -2.943 -1.064) 16.982 ======================= Grid point 94 (40/60) ======================= q-point: (-0.50 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( -1.767 4.557 2.841) 5.653 1.816 ( 1.767 4.557 2.841) 5.653 1.876 ( -2.413 -1.161 1.801) 3.228 1.876 ( 2.413 -1.161 1.801) 3.228 2.214 ( -2.991 10.067 -0.913) 10.542 2.214 ( 2.991 10.067 -0.913) 10.542 2.380 ( -1.826 -6.171 -3.381) 7.270 2.380 ( 1.826 -6.171 -3.381) 7.270 2.550 ( -3.003 2.651 -0.068) 4.006 2.550 ( 3.003 2.651 -0.068) 4.006 2.607 ( -1.033 -1.720 -0.002) 2.006 2.607 ( 1.033 -1.720 -0.002) 2.006 2.718 ( -6.210 4.393 -0.425) 7.619 2.718 ( 6.210 4.393 -0.425) 7.619 2.806 ( -8.891 -3.651 -1.027) 9.666 2.806 ( 8.891 -3.651 -1.027) 9.666 3.032 ( -1.068 0.686 2.877) 3.145 3.032 ( 1.068 0.686 2.877) 3.145 3.100 ( -1.564 -5.098 3.439) 6.345 3.100 ( 1.564 -5.098 3.439) 6.345 3.599 ( -5.395 7.217 -1.853) 9.199 3.599 ( 5.395 7.217 -1.853) 9.199 3.674 ( -1.157 0.404 -2.811) 3.067 3.674 ( 1.157 0.404 -2.811) 3.067 4.043 ( -5.654 11.693 -1.175) 13.041 4.043 ( 5.654 11.693 -1.175) 13.041 4.223 ( -3.486 -6.623 -2.239) 7.812 4.223 ( 3.486 -6.623 -2.239) 7.812 4.344 ( -1.594 4.663 0.752) 4.985 4.344 ( 1.594 4.663 0.752) 4.985 4.519 ( -2.117 -12.123 -2.152) 12.493 4.519 ( 2.117 -12.123 -2.152) 12.493 4.886 ( -5.809 3.582 0.962) 6.892 4.886 ( 5.809 3.582 0.962) 6.892 4.968 ( -7.643 -4.630 -1.121) 9.006 4.968 ( 7.643 -4.630 -1.121) 9.006 5.389 ( -1.969 3.505 0.672) 4.076 5.389 ( 1.969 3.505 0.672) 4.076 5.435 ( -0.504 -0.354 1.039) 1.208 5.435 ( 0.504 -0.354 1.039) 1.208 5.607 ( -2.415 1.642 0.293) 2.935 5.607 ( 2.415 1.642 0.293) 2.935 5.632 ( -1.746 -0.217 -0.154) 1.766 5.632 ( 1.746 -0.217 -0.154) 1.766 5.863 ( -4.449 7.451 2.581) 9.054 5.863 ( 4.449 7.451 2.581) 9.054 6.005 ( -7.458 -6.807 -0.571) 10.113 6.005 ( 7.458 -6.807 -0.571) 10.113 11.724 ( -1.326 1.223 0.417) 1.851 11.724 ( 1.326 1.223 0.417) 1.851 11.766 ( -1.235 -3.020 0.069) 3.263 11.766 ( 1.235 -3.020 0.069) 3.263 12.097 ( -2.289 3.710 -0.330) 4.371 12.097 ( 2.289 3.710 -0.330) 4.371 12.135 ( -1.929 -0.254 -0.626) 2.043 12.135 ( 1.929 -0.254 -0.626) 2.043 15.838 ( -0.562 2.018 0.313) 2.118 15.838 ( 0.562 2.018 0.313) 2.118 15.871 ( -0.132 -1.129 1.034) 1.537 15.871 ( 0.132 -1.129 1.034) 1.537 15.987 ( -0.901 2.784 0.134) 2.929 15.987 ( 0.901 2.784 0.134) 2.929 16.056 ( -1.460 -3.935 0.467) 4.223 16.056 ( 1.460 -3.935 0.467) 4.223 16.411 ( -0.870 3.921 -0.693) 4.075 16.411 ( 0.870 3.921 -0.693) 4.075 16.483 ( -0.361 -3.167 -0.902) 3.312 16.483 ( 0.361 -3.167 -0.902) 3.312 26.606 ( -0.317 0.233 0.081) 0.401 26.606 ( 0.317 0.233 0.081) 0.401 26.613 ( -0.338 -0.465 -0.040) 0.576 26.613 ( 0.338 -0.465 -0.040) 0.576 28.892 ( -2.092 0.942 1.906) 2.982 28.892 ( 2.092 0.942 1.906) 2.982 28.927 ( -1.713 -2.503 1.090) 3.223 28.927 ( 1.713 -2.503 1.090) 3.223 29.470 ( -1.489 5.048 -1.897) 5.594 29.470 ( 1.489 5.048 -1.897) 5.594 29.596 ( -2.092 -7.605 -2.323) 8.222 29.596 ( 2.092 -7.605 -2.323) 8.222 30.423 ( -16.069 7.164 1.596) 17.666 30.423 ( 16.069 7.164 1.596) 17.666 30.527 ( -15.950 -3.425 -0.173) 16.315 30.527 ( 15.950 -3.425 -0.173) 16.315 ======================= Grid point 126 (41/60) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 0.000 0.000 18.395) 18.395 0.896 ( 0.000 0.000 20.003) 20.003 1.145 ( 0.000 0.000 -13.143) 13.143 1.221 ( 0.000 0.000 -9.185) 9.185 1.769 ( 0.000 0.000 28.280) 28.280 1.831 ( 0.000 0.000 -1.063) 1.063 1.835 ( 0.000 0.000 -1.072) 1.072 2.308 ( 0.000 0.000 -20.033) 20.033 2.396 ( 0.000 0.000 8.902) 8.902 2.484 ( 0.000 0.000 7.474) 7.474 2.520 ( 0.000 0.000 -6.648) 6.648 2.599 ( 0.000 0.000 2.566) 2.566 2.625 ( 0.000 0.000 -0.114) 0.114 2.638 ( 0.000 0.000 -5.518) 5.518 2.706 ( 0.000 0.000 2.862) 2.862 2.778 ( 0.000 0.000 0.319) 0.319 2.786 ( 0.000 0.000 -0.375) 0.375 2.791 ( 0.000 0.000 -4.917) 4.917 2.838 ( 0.000 0.000 4.459) 4.459 2.921 ( 0.000 0.000 -3.788) 3.788 3.113 ( 0.000 0.000 4.349) 4.349 3.263 ( 0.000 0.000 -10.674) 10.674 3.339 ( 0.000 0.000 2.874) 2.874 3.402 ( 0.000 0.000 -3.190) 3.190 4.006 ( 0.000 0.000 1.511) 1.511 4.035 ( 0.000 0.000 -1.445) 1.445 4.305 ( 0.000 0.000 3.284) 3.284 4.377 ( 0.000 0.000 -3.715) 3.715 4.638 ( 0.000 0.000 4.427) 4.427 4.676 ( 0.000 0.000 0.364) 0.364 4.720 ( 0.000 0.000 -0.119) 0.119 4.724 ( 0.000 0.000 -0.729) 0.729 4.775 ( 0.000 0.000 3.233) 3.233 4.859 ( 0.000 0.000 -3.643) 3.643 5.044 ( 0.000 0.000 -0.736) 0.736 5.072 ( 0.000 0.000 4.553) 4.553 5.081 ( 0.000 0.000 -3.012) 3.012 5.148 ( 0.000 0.000 -3.111) 3.111 5.206 ( 0.000 0.000 3.524) 3.524 5.282 ( 0.000 0.000 -4.384) 4.384 5.337 ( 0.000 0.000 7.937) 7.937 5.365 ( 0.000 0.000 9.151) 9.151 5.503 ( 0.000 0.000 -8.164) 8.164 5.529 ( 0.000 0.000 8.801) 8.801 5.576 ( 0.000 0.000 -11.108) 11.108 5.709 ( 0.000 0.000 -8.677) 8.677 6.750 ( 0.000 0.000 16.148) 16.148 7.037 ( 0.000 0.000 -12.305) 12.305 11.562 ( 0.000 0.000 0.500) 0.500 11.572 ( 0.000 0.000 -0.463) 0.463 11.713 ( 0.000 0.000 3.112) 3.112 11.780 ( 0.000 0.000 -3.508) 3.508 11.798 ( 0.000 0.000 0.698) 0.698 11.812 ( 0.000 0.000 -0.662) 0.662 12.170 ( 0.000 0.000 5.219) 5.219 12.266 ( 0.000 0.000 -4.258) 4.258 15.902 ( 0.000 0.000 0.710) 0.710 15.919 ( 0.000 0.000 -0.897) 0.897 15.947 ( 0.000 0.000 0.772) 0.772 15.964 ( 0.000 0.000 -0.830) 0.830 16.039 ( 0.000 0.000 1.397) 1.397 16.053 ( 0.000 0.000 0.691) 0.691 16.084 ( 0.000 0.000 0.915) 0.915 16.101 ( 0.000 0.000 -0.816) 0.816 16.119 ( 0.000 0.000 -2.666) 2.666 16.123 ( 0.000 0.000 -2.174) 2.174 16.544 ( 0.000 0.000 3.437) 3.437 16.588 ( 0.000 0.000 -0.994) 0.994 26.621 ( 0.000 0.000 0.536) 0.536 26.632 ( 0.000 0.000 -0.504) 0.504 26.635 ( 0.000 0.000 0.168) 0.168 26.640 ( 0.000 0.000 -0.319) 0.319 28.941 ( 0.000 0.000 5.331) 5.331 29.044 ( 0.000 0.000 -4.695) 4.695 29.177 ( 0.000 0.000 0.068) 0.068 29.179 ( 0.000 0.000 -0.098) 0.098 29.267 ( 0.000 0.000 0.264) 0.264 29.272 ( 0.000 0.000 -0.251) 0.251 29.294 ( 0.000 0.000 3.098) 3.098 29.370 ( 0.000 0.000 -4.442) 4.442 29.956 ( 0.000 0.000 9.626) 9.626 30.148 ( 0.000 0.000 -9.415) 9.415 31.058 ( 0.000 0.000 3.271) 3.271 31.116 ( 0.000 0.000 -2.488) 2.488 ======================= Grid point 127 (42/60) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 12.726 0.000 14.958) 19.639 1.037 ( 11.641 0.000 16.649) 20.315 1.247 ( 8.731 0.000 -11.121) 14.139 1.330 ( 9.582 0.000 -11.054) 14.629 1.812 ( -1.420 0.000 -0.148) 1.428 1.839 ( -0.061 0.000 -2.306) 2.307 1.936 ( 13.695 0.000 23.690) 27.363 2.275 ( -5.276 0.000 -3.736) 6.465 2.387 ( -1.261 0.000 4.985) 5.142 2.495 ( 1.400 0.000 7.702) 7.828 2.513 ( -6.913 0.000 2.335) 7.297 2.544 ( -6.359 0.000 -0.852) 6.416 2.559 ( 3.677 0.000 -8.588) 9.342 2.648 ( -0.997 0.000 1.515) 1.813 2.658 ( 1.679 0.000 -5.362) 5.618 2.728 ( -2.779 0.000 -8.664) 9.099 2.804 ( 1.764 0.000 1.285) 2.183 2.820 ( 1.904 0.000 -0.189) 1.913 2.936 ( 6.441 0.000 0.395) 6.454 2.975 ( 3.947 0.000 -3.217) 5.091 3.149 ( 2.782 0.000 5.277) 5.966 3.290 ( 1.078 0.000 -8.670) 8.737 3.363 ( 1.958 0.000 2.177) 2.928 3.414 ( 0.954 0.000 -2.716) 2.878 3.956 ( -7.906 0.000 0.959) 7.964 3.980 ( -4.237 0.000 -1.307) 4.434 4.307 ( 0.207 0.000 2.724) 2.731 4.366 ( -0.864 0.000 -3.073) 3.192 4.512 ( -5.877 0.000 1.821) 6.152 4.525 ( -8.674 0.000 0.493) 8.688 4.737 ( 1.669 0.000 0.432) 1.724 4.753 ( 2.363 0.000 -1.164) 2.634 4.791 ( -1.602 0.000 6.943) 7.126 4.920 ( 0.189 0.000 -4.551) 4.555 4.982 ( -2.745 0.000 0.617) 2.813 5.038 ( -0.339 0.000 -3.806) 3.821 5.060 ( -1.141 0.000 4.307) 4.456 5.133 ( -1.498 0.000 -2.995) 3.349 5.298 ( 5.085 0.000 2.174) 5.530 5.345 ( 0.841 0.000 7.832) 7.877 5.369 ( 4.794 0.000 -2.813) 5.558 5.460 ( 9.241 0.000 9.783) 13.458 5.503 ( -0.461 0.000 -2.118) 2.168 5.522 ( -0.071 0.000 2.705) 2.706 5.693 ( -1.460 0.000 -8.561) 8.685 5.703 ( 10.923 0.000 -12.379) 16.509 6.625 ( -10.831 0.000 16.252) 19.531 6.904 ( -10.938 0.000 -11.592) 15.937 11.578 ( 1.420 0.000 0.498) 1.504 11.588 ( 1.418 0.000 -0.462) 1.491 11.737 ( 2.026 0.000 3.466) 4.015 11.782 ( -1.468 0.000 0.667) 1.612 11.796 ( -1.523 0.000 -0.632) 1.649 11.811 ( 2.334 0.000 -3.841) 4.495 12.183 ( 0.823 0.000 5.552) 5.612 12.282 ( 0.939 0.000 -4.218) 4.321 15.842 ( -2.465 0.000 1.802) 3.053 15.886 ( -2.455 0.000 -2.553) 3.542 15.954 ( 0.621 0.000 0.670) 0.913 15.969 ( 0.421 0.000 -0.718) 0.832 16.028 ( -1.115 0.000 3.140) 3.332 16.074 ( -2.548 0.000 -1.399) 2.907 16.079 ( -0.375 0.000 0.797) 0.881 16.095 ( -0.584 0.000 -0.710) 0.919 16.136 ( 4.432 0.000 0.157) 4.435 16.186 ( 3.670 0.000 -4.774) 6.022 16.513 ( -2.160 0.000 3.266) 3.916 16.563 ( -2.045 0.000 -1.691) 2.654 26.620 ( -0.029 0.000 0.396) 0.397 26.627 ( -0.226 0.000 -0.182) 0.290 26.639 ( 0.192 0.000 -0.085) 0.210 26.642 ( 0.191 0.000 -0.282) 0.341 28.950 ( 1.416 0.000 5.627) 5.802 29.059 ( 1.499 0.000 -4.849) 5.075 29.183 ( 0.523 0.000 0.098) 0.532 29.185 ( 0.569 0.000 -0.126) 0.583 29.260 ( -0.564 0.000 0.257) 0.620 29.266 ( -0.575 0.000 -0.247) 0.625 29.315 ( 1.367 0.000 5.774) 5.933 29.431 ( 3.401 0.000 -5.944) 6.848 30.013 ( 5.494 0.000 8.797) 10.372 30.191 ( 3.991 0.000 -8.740) 9.608 30.927 ( -11.129 0.000 3.547) 11.680 30.977 ( -10.618 0.000 -1.332) 10.701 ======================= Grid point 128 (43/60) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 15.055 0.000 9.885) 18.010 1.334 ( 15.254 0.000 12.632) 19.805 1.466 ( 10.260 0.000 -6.102) 11.937 1.577 ( 11.839 0.000 -10.963) 16.136 1.767 ( -2.840 0.000 0.251) 2.851 1.824 ( -1.776 0.000 -4.175) 4.537 2.037 ( -9.532 0.000 6.102) 11.318 2.150 ( -6.181 0.000 -3.123) 6.925 2.352 ( -6.919 0.000 2.357) 7.310 2.391 ( -7.222 0.000 -1.580) 7.393 2.473 ( 12.283 0.000 13.697) 18.398 2.555 ( 5.182 0.000 7.892) 9.442 2.603 ( 0.300 0.000 -1.278) 1.313 2.657 ( 1.304 0.000 -0.138) 1.311 2.696 ( 2.367 0.000 -1.227) 2.666 2.792 ( 5.896 0.000 -7.113) 9.239 2.836 ( 1.144 0.000 1.500) 1.887 2.848 ( 0.708 0.000 0.335) 0.783 3.041 ( 3.907 0.000 0.923) 4.015 3.132 ( 10.073 0.000 -9.255) 13.679 3.207 ( 2.898 0.000 2.320) 3.712 3.279 ( -1.905 0.000 -3.493) 3.978 3.409 ( 2.012 0.000 0.837) 2.179 3.435 ( 0.775 0.000 -1.642) 1.816 3.675 ( -17.133 0.000 4.797) 17.792 3.796 ( -12.185 0.000 -7.097) 14.101 4.313 ( 0.367 0.000 1.383) 1.431 4.344 ( -1.082 0.000 -1.696) 2.012 4.433 ( 0.144 0.000 3.021) 3.024 4.474 ( 1.523 0.000 -0.634) 1.650 4.702 ( -5.170 0.000 5.829) 7.791 4.785 ( 2.635 0.000 1.232) 2.909 4.800 ( -7.644 0.000 -3.764) 8.521 4.810 ( 2.532 0.000 -1.148) 2.780 5.008 ( 2.696 0.000 1.833) 3.260 5.031 ( -1.215 0.000 2.993) 3.230 5.065 ( 0.978 0.000 -3.429) 3.566 5.086 ( -2.692 0.000 -2.481) 3.661 5.374 ( 1.804 0.000 7.727) 7.935 5.392 ( 3.821 0.000 1.150) 3.990 5.446 ( 2.138 0.000 -2.288) 3.131 5.470 ( -2.177 0.000 6.977) 7.308 5.544 ( 1.835 0.000 -6.601) 6.851 5.650 ( -2.474 0.000 -8.234) 8.597 5.705 ( 13.111 0.000 12.631) 18.206 5.985 ( 14.527 0.000 -14.003) 20.177 6.340 ( -14.809 0.000 15.991) 21.795 6.628 ( -14.227 0.000 -12.824) 19.154 11.620 ( 2.460 0.000 0.501) 2.510 11.630 ( 2.467 0.000 -0.464) 2.510 11.739 ( -2.500 0.000 0.594) 2.570 11.751 ( -2.579 0.000 -0.562) 2.639 11.789 ( 2.693 0.000 3.293) 4.254 11.851 ( 0.904 0.000 -2.656) 2.806 12.203 ( 1.357 0.000 4.580) 4.777 12.283 ( -1.028 0.000 -3.168) 3.330 15.826 ( 0.856 0.000 1.065) 1.367 15.858 ( -0.102 0.000 -1.868) 1.871 15.971 ( 0.823 0.000 0.391) 0.911 15.979 ( 0.476 0.000 -0.412) 0.630 15.984 ( -2.549 0.000 2.131) 3.322 16.005 ( -3.591 0.000 0.103) 3.592 16.070 ( -0.421 0.000 0.472) 0.632 16.079 ( -0.795 0.000 -0.415) 0.896 16.218 ( 3.000 0.000 -0.760) 3.095 16.247 ( 1.779 0.000 -3.879) 4.268 16.479 ( -0.739 0.000 1.597) 1.760 16.516 ( -2.082 0.000 -1.875) 2.802 26.621 ( 0.059 0.000 0.193) 0.202 26.624 ( -0.083 0.000 -0.065) 0.106 26.643 ( 0.142 0.000 -0.156) 0.211 26.645 ( 0.080 0.000 -0.354) 0.363 29.009 ( 3.843 0.000 6.085) 7.197 29.104 ( 1.956 0.000 -2.236) 2.971 29.199 ( 0.931 0.000 0.152) 0.943 29.202 ( 0.976 0.000 -0.173) 0.992 29.244 ( -0.965 0.000 0.237) 0.994 29.249 ( -0.988 0.000 -0.232) 1.015 29.327 ( 0.291 0.000 5.527) 5.535 29.450 ( -1.910 0.000 -5.856) 6.160 30.181 ( 9.561 0.000 6.281) 11.439 30.313 ( 7.133 0.000 -6.736) 9.811 30.667 ( -12.016 0.000 3.687) 12.569 30.733 ( -11.247 0.000 -2.893) 11.613 ======================= Grid point 129 (44/60) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -6.462 0.000 5.178) 8.281 1.549 ( 6.462 0.000 5.178) 8.281 1.639 ( -10.800 0.000 6.619) 12.667 1.639 ( 10.800 0.000 6.619) 12.667 1.751 ( -3.864 0.000 -5.165) 6.450 1.751 ( 3.864 0.000 -5.165) 6.450 1.960 ( -7.934 0.000 -6.607) 10.325 1.960 ( 7.934 0.000 -6.607) 10.325 2.283 ( -1.497 0.000 0.025) 1.497 2.283 ( 1.497 0.000 0.025) 1.497 2.581 ( -1.848 0.000 3.196) 3.692 2.581 ( 1.848 0.000 3.196) 3.692 2.671 ( -0.690 0.000 0.041) 0.692 2.671 ( 0.690 0.000 0.041) 0.692 2.835 ( -4.284 0.000 2.317) 4.870 2.835 ( 4.284 0.000 2.317) 4.870 2.852 ( -0.328 0.000 0.993) 1.046 2.852 ( 0.328 0.000 0.993) 1.046 3.195 ( -10.458 0.000 5.746) 11.933 3.195 ( 10.458 0.000 5.746) 11.933 3.239 ( -2.872 0.000 0.348) 2.893 3.239 ( 2.872 0.000 0.348) 2.893 3.438 ( -0.600 0.000 -0.440) 0.744 3.438 ( 0.600 0.000 -0.440) 0.744 3.518 ( -11.041 0.000 -10.479) 15.222 3.518 ( 11.041 0.000 -10.479) 15.222 4.324 ( -0.740 0.000 -0.168) 0.758 4.324 ( 0.740 0.000 -0.168) 0.758 4.483 ( -2.589 0.000 3.455) 4.318 4.483 ( 2.589 0.000 3.455) 4.318 4.664 ( -3.601 0.000 -1.114) 3.770 4.664 ( 3.601 0.000 -1.114) 3.770 4.831 ( -0.990 0.000 0.771) 1.255 4.831 ( 0.990 0.000 0.771) 1.255 5.033 ( -1.726 0.000 -0.464) 1.787 5.033 ( 1.726 0.000 -0.464) 1.787 5.057 ( -1.603 0.000 0.110) 1.607 5.057 ( 1.603 0.000 0.110) 1.607 5.420 ( -2.409 0.000 7.660) 8.029 5.420 ( 2.409 0.000 7.660) 8.029 5.452 ( -1.496 0.000 -1.340) 2.008 5.452 ( 1.496 0.000 -1.340) 2.008 5.594 ( -2.641 0.000 -7.705) 8.145 5.594 ( 2.641 0.000 -7.705) 8.145 6.008 ( -14.846 0.000 14.358) 20.654 6.008 ( 14.846 0.000 14.358) 20.654 6.314 ( -14.907 0.000 -13.487) 20.103 6.314 ( 14.907 0.000 -13.487) 20.103 11.675 ( -1.576 0.000 0.305) 1.605 11.675 ( 1.576 0.000 0.305) 1.605 11.694 ( -1.623 0.000 -0.272) 1.646 11.694 ( 1.623 0.000 -0.272) 1.646 11.840 ( -1.773 0.000 1.057) 2.064 11.840 ( 1.773 0.000 1.057) 2.064 12.244 ( -2.255 0.000 0.131) 2.259 12.244 ( 2.255 0.000 0.131) 2.259 15.857 ( -1.042 0.000 -0.194) 1.060 15.857 ( 1.042 0.000 -0.194) 1.060 15.950 ( -0.530 0.000 1.002) 1.133 15.950 ( 0.530 0.000 1.002) 1.133 15.983 ( -0.203 0.000 0.001) 0.203 15.983 ( 0.203 0.000 0.001) 0.203 16.067 ( -0.228 0.000 0.016) 0.228 16.067 ( 0.228 0.000 0.016) 0.228 16.258 ( -0.725 0.000 -2.053) 2.178 16.258 ( 0.725 0.000 -2.053) 2.178 16.482 ( -0.970 0.000 -0.562) 1.121 16.482 ( 0.970 0.000 -0.562) 1.121 26.622 ( -0.066 0.000 0.043) 0.079 26.622 ( 0.066 0.000 0.043) 0.079 26.645 ( -0.066 0.000 -0.303) 0.310 26.645 ( 0.066 0.000 -0.303) 0.310 29.093 ( -3.152 0.000 4.818) 5.757 29.093 ( 3.152 0.000 4.818) 5.757 29.220 ( -0.818 0.000 0.138) 0.830 29.220 ( 0.818 0.000 0.138) 0.830 29.226 ( -0.853 0.000 -0.145) 0.865 29.226 ( 0.853 0.000 -0.145) 0.865 29.374 ( -4.038 0.000 -2.557) 4.780 29.374 ( 4.038 0.000 -2.557) 4.780 30.388 ( -7.914 0.000 2.830) 8.405 30.388 ( 7.914 0.000 2.830) 8.405 30.526 ( -6.436 0.000 -3.297) 7.231 30.526 ( 6.436 0.000 -3.297) 7.231 ======================= Grid point 133 (45/60) ======================= q-point: ( 0.00 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.000 10.341 16.444) 19.425 1.009 ( 0.000 14.547 16.291) 21.841 1.293 ( 0.000 7.565 -10.015) 12.552 1.313 ( 0.000 14.327 -12.694) 19.141 1.760 ( 0.000 2.130 11.195) 11.396 1.868 ( 0.000 3.019 -2.885) 4.176 2.050 ( 0.000 16.334 13.581) 21.243 2.348 ( 0.000 2.170 -7.879) 8.172 2.370 ( 0.000 -2.929 4.041) 4.991 2.438 ( 0.000 -0.239 10.505) 10.507 2.477 ( 0.000 -0.502 -9.050) 9.064 2.585 ( 0.000 -1.073 -2.807) 3.005 2.637 ( 0.000 0.206 -2.592) 2.600 2.663 ( 0.000 -0.984 -3.409) 3.548 2.765 ( 0.000 -0.523 3.106) 3.150 2.800 ( 0.000 5.159 5.473) 7.521 2.856 ( 0.000 6.294 -3.618) 7.260 2.896 ( 0.000 6.015 -0.018) 6.015 2.941 ( 0.000 11.560 -2.212) 11.770 2.992 ( 0.000 7.643 -4.277) 8.758 3.084 ( 0.000 -2.088 3.704) 4.252 3.212 ( 0.000 -3.108 -7.783) 8.380 3.384 ( 0.000 3.400 0.131) 3.403 3.443 ( 0.000 4.480 -4.329) 6.230 3.966 ( 0.000 -3.699 1.951) 4.182 4.007 ( 0.000 -2.325 -2.044) 3.095 4.312 ( 0.000 0.670 2.343) 2.437 4.365 ( 0.000 -1.508 -2.859) 3.233 4.603 ( 0.000 -2.967 3.623) 4.683 4.632 ( 0.000 -3.291 0.157) 3.295 4.722 ( 0.000 -3.883 2.813) 4.795 4.810 ( 0.000 -4.789 -3.971) 6.221 4.820 ( 0.000 6.121 0.685) 6.160 4.821 ( 0.000 7.089 -0.187) 7.091 5.045 ( 0.000 1.342 0.996) 1.671 5.076 ( 0.000 0.505 4.855) 4.881 5.104 ( 0.000 2.749 -3.088) 4.134 5.173 ( 0.000 2.322 -3.988) 4.615 5.243 ( 0.000 4.088 4.480) 6.065 5.313 ( 0.000 3.096 -3.345) 4.558 5.342 ( 0.000 0.324 7.992) 7.998 5.375 ( 0.000 1.033 8.168) 8.233 5.504 ( 0.000 0.120 -7.835) 7.836 5.514 ( 0.000 -0.757 7.840) 7.877 5.563 ( 0.000 -1.131 -9.956) 10.020 5.693 ( 0.000 -1.618 -8.965) 9.109 6.660 ( 0.000 -8.379 15.220) 17.374 6.926 ( 0.000 -9.862 -11.062) 14.820 11.580 ( 0.000 0.358 0.653) 0.744 11.591 ( 0.000 2.371 -0.450) 2.413 11.728 ( 0.000 2.295 1.993) 3.040 11.765 ( 0.000 -0.208 -1.218) 1.236 11.824 ( 0.000 0.706 -0.365) 0.795 11.827 ( 0.000 1.842 -1.123) 2.158 12.163 ( 0.000 -0.456 5.357) 5.377 12.261 ( 0.000 -0.363 -4.299) 4.314 15.783 ( 0.000 -5.127 1.103) 5.245 15.811 ( 0.000 -4.899 -1.544) 5.136 15.978 ( 0.000 -0.318 1.438) 1.473 16.004 ( 0.000 -1.194 -0.994) 1.553 16.056 ( 0.000 -0.311 0.734) 0.798 16.065 ( 0.000 -1.953 -0.534) 2.025 16.135 ( 0.000 3.267 -0.003) 3.267 16.142 ( 0.000 6.621 -0.249) 6.626 16.181 ( 0.000 5.194 -0.752) 5.248 16.192 ( 0.000 7.895 -1.893) 8.119 16.508 ( 0.000 -3.312 3.687) 4.956 16.555 ( 0.000 -3.145 -1.121) 3.339 26.618 ( 0.000 -0.353 0.466) 0.585 26.626 ( 0.000 -0.535 -0.395) 0.665 26.630 ( 0.000 -0.384 0.298) 0.486 26.638 ( 0.000 -0.176 -0.386) 0.424 28.916 ( 0.000 -2.319 5.545) 6.011 29.028 ( 0.000 -1.820 -5.313) 5.616 29.151 ( 0.000 -2.193 1.402) 2.603 29.170 ( 0.000 -1.274 0.302) 1.310 29.270 ( 0.000 1.344 0.340) 1.386 29.274 ( 0.000 0.195 -0.298) 0.356 29.371 ( 0.000 5.807 1.893) 6.107 29.419 ( 0.000 4.640 -3.086) 5.572 29.929 ( 0.000 -2.934 8.566) 9.055 30.104 ( 0.000 -4.528 -8.678) 9.788 31.049 ( 0.000 -0.330 3.810) 3.824 31.133 ( 0.000 1.895 -4.857) 5.213 ======================= Grid point 134 (46/60) ======================= q-point: ( 0.17 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 9.566 10.281 14.944) 20.507 1.145 ( 10.534 10.756 13.316) 20.099 1.402 ( 7.975 12.981 -11.095) 18.847 1.413 ( 9.967 8.442 -10.420) 16.709 1.811 ( 2.451 -0.045 3.673) 4.416 1.853 ( -1.211 2.936 -1.664) 3.585 2.111 ( 5.609 13.400 13.300) 19.696 2.281 ( -5.388 0.643 -2.020) 5.790 2.357 ( -0.377 -0.728 7.352) 7.397 2.452 ( 1.370 -0.822 6.289) 6.488 2.520 ( 1.363 1.942 -1.751) 2.949 2.598 ( 0.730 -0.783 -0.272) 1.104 2.653 ( -0.528 0.037 -3.069) 3.115 2.663 ( 1.905 1.980 -4.388) 5.177 2.711 ( -2.328 5.945 -0.150) 6.386 2.762 ( -4.796 7.500 -3.971) 9.748 2.827 ( -2.318 6.218 -1.016) 6.713 2.838 ( 0.372 1.623 -1.614) 2.319 3.003 ( 5.332 5.791 1.682) 8.049 3.056 ( 3.342 5.472 -3.080) 7.113 3.115 ( 2.526 -2.991 3.461) 5.226 3.237 ( 1.298 -2.868 -7.235) 7.891 3.403 ( 1.444 2.790 0.435) 3.171 3.453 ( 0.547 4.146 -3.733) 5.606 3.936 ( -6.781 -1.679 0.053) 6.986 3.940 ( -3.942 -3.572 -0.485) 5.342 4.318 ( 0.428 0.814 2.055) 2.252 4.362 ( -0.028 -0.964 -2.239) 2.438 4.493 ( -6.367 -2.243 1.315) 6.878 4.497 ( -6.809 -2.379 0.824) 7.260 4.755 ( -0.282 -1.171 5.692) 5.818 4.813 ( 1.005 4.455 -0.054) 4.567 4.833 ( 1.637 5.402 0.288) 5.652 4.886 ( 2.209 -3.572 -4.083) 5.858 4.995 ( -1.996 3.247 0.465) 3.840 5.037 ( -2.862 1.567 -2.972) 4.413 5.121 ( 0.295 5.059 3.971) 6.438 5.191 ( -0.458 5.096 -2.651) 5.763 5.281 ( 2.316 -0.956 2.506) 3.544 5.339 ( 1.410 -1.410 -1.457) 2.469 5.373 ( 3.162 1.224 6.053) 6.938 5.446 ( 6.507 -0.981 9.984) 11.958 5.516 ( 1.041 1.375 -0.954) 1.971 5.523 ( 1.515 0.080 0.452) 1.583 5.670 ( 6.780 -2.491 -10.992) 13.153 5.686 ( 2.041 -1.206 -8.766) 9.081 6.544 ( -10.079 -7.476 15.487) 19.932 6.812 ( -9.777 -8.445 -11.128) 17.051 11.604 ( 2.087 1.239 0.418) 2.463 11.611 ( 1.761 2.746 -0.248) 3.272 11.744 ( 1.423 1.590 2.306) 3.142 11.778 ( 0.676 0.030 -0.655) 0.942 11.818 ( -0.699 1.682 0.005) 1.821 11.838 ( 0.850 2.211 -2.412) 3.381 12.162 ( -0.072 -1.620 5.635) 5.864 12.263 ( -0.101 -1.632 -4.255) 4.558 15.788 ( 0.545 -3.681 0.991) 3.851 15.816 ( 0.456 -4.017 -1.575) 4.339 15.946 ( -1.967 -0.789 1.541) 2.620 15.972 ( -2.101 -0.307 -1.039) 2.364 16.034 ( -1.956 -0.841 0.880) 2.304 16.048 ( -1.619 -1.757 -0.599) 2.464 16.110 ( -0.830 3.214 0.639) 3.380 16.127 ( -1.419 3.218 -0.835) 3.615 16.226 ( 3.806 6.968 0.721) 7.972 16.266 ( 3.797 6.203 -3.349) 8.007 16.480 ( -1.967 -3.042 3.197) 4.831 16.531 ( -1.975 -3.075 -1.748) 4.051 26.617 ( -0.014 -0.315 0.363) 0.480 26.623 ( -0.169 -0.406 -0.127) 0.458 26.635 ( 0.224 -0.433 -0.002) 0.487 26.639 ( 0.091 -0.274 -0.284) 0.405 28.930 ( 1.569 -1.970 5.531) 6.078 29.038 ( 1.093 -2.043 -4.969) 5.483 29.156 ( -0.042 -2.666 1.762) 3.196 29.171 ( -0.066 -1.586 0.443) 1.648 29.260 ( -0.233 1.307 0.558) 1.440 29.273 ( -0.183 0.537 -0.685) 0.889 29.407 ( 2.599 6.917 2.853) 7.921 29.477 ( 3.823 4.528 -4.132) 7.224 29.991 ( 5.747 -2.529 7.790) 10.005 30.150 ( 4.314 -4.211 -7.933) 9.964 30.923 ( -10.872 -0.129 3.539) 11.434 30.991 ( -11.327 1.899 -3.207) 11.925 ======================= Grid point 135 (47/60) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 12.706 6.444 10.503) 17.699 1.412 ( 13.728 7.360 8.764) 17.873 1.596 ( 8.709 11.122 -4.958) 14.971 1.649 ( 9.150 6.452 -8.324) 13.951 1.800 ( -1.619 2.245 -0.582) 2.828 1.837 ( -0.700 2.251 -2.940) 3.769 2.067 ( -9.319 2.983 5.167) 11.065 2.175 ( -5.919 2.632 -4.639) 7.968 2.430 ( -2.420 5.770 3.887) 7.366 2.466 ( 0.336 5.813 1.201) 5.945 2.541 ( 6.109 2.599 7.832) 10.267 2.595 ( -0.366 2.320 5.474) 5.956 2.637 ( 1.223 3.370 2.816) 4.559 2.654 ( 1.153 5.115 -1.263) 5.393 2.704 ( 2.808 2.901 -2.309) 4.651 2.811 ( 4.589 2.535 -4.479) 6.895 2.829 ( 1.425 0.277 0.947) 1.733 2.847 ( 0.240 0.346 -0.137) 0.443 3.099 ( 3.368 3.350 3.169) 5.710 3.154 ( 5.518 -0.796 -2.824) 6.250 3.168 ( 2.186 -3.037 -1.343) 3.976 3.261 ( 2.297 1.048 -8.608) 8.971 3.428 ( 0.104 1.379 0.656) 1.530 3.451 ( -1.462 2.351 -1.566) 3.181 3.701 ( -12.861 2.675 3.770) 13.666 3.793 ( -9.317 -0.268 -5.289) 10.717 4.325 ( 0.274 0.788 1.500) 1.716 4.355 ( -1.183 0.298 -1.108) 1.648 4.415 ( 0.533 -1.889 2.154) 2.914 4.447 ( 0.564 -2.291 -0.411) 2.395 4.701 ( -3.224 0.643 5.447) 6.363 4.789 ( -4.899 1.130 -3.271) 5.998 4.887 ( 2.471 7.298 0.820) 7.749 4.902 ( 1.838 5.332 -0.326) 5.650 4.983 ( 1.183 -0.401 0.741) 1.452 5.023 ( 0.122 -2.021 -3.067) 3.675 5.103 ( -1.164 6.829 2.609) 7.403 5.153 ( -2.672 6.059 -2.043) 6.930 5.320 ( 1.577 -4.744 1.329) 5.173 5.354 ( 0.203 -4.145 -0.017) 4.150 5.446 ( 2.885 1.564 4.000) 5.174 5.502 ( -0.130 0.969 7.163) 7.229 5.561 ( 2.401 1.720 -6.154) 6.826 5.645 ( 0.217 -0.787 -3.513) 3.607 5.688 ( 9.930 -1.211 7.420) 12.455 5.936 ( 13.797 -4.589 -12.940) 19.464 6.276 ( -14.116 -5.878 15.323) 21.648 6.554 ( -13.703 -6.959 -12.349) 19.716 11.658 ( 2.730 3.185 0.250) 4.202 11.662 ( 2.907 2.874 -0.187) 4.092 11.770 ( -1.128 2.014 0.604) 2.387 11.775 ( -0.442 2.401 0.086) 2.443 11.800 ( 0.430 1.979 2.206) 2.994 11.854 ( 0.253 0.712 -2.517) 2.628 12.167 ( 0.842 -3.267 4.377) 5.527 12.246 ( -1.561 -3.423 -3.238) 4.963 15.811 ( 1.608 -1.693 0.731) 2.447 15.833 ( 1.074 -2.341 -1.238) 2.858 15.919 ( -0.565 -2.722 1.351) 3.091 15.940 ( -0.814 -1.639 -0.778) 1.989 15.981 ( -2.721 -0.880 1.030) 3.040 16.000 ( -2.587 -0.947 -0.705) 2.844 16.094 ( -0.644 2.250 0.347) 2.366 16.100 ( -1.021 2.356 -0.109) 2.570 16.300 ( 2.756 6.279 0.248) 6.862 16.325 ( 1.636 5.680 -2.273) 6.333 16.449 ( -0.657 -2.787 1.159) 3.089 16.487 ( -1.949 -2.732 -2.211) 4.018 26.618 ( 0.060 -0.281 0.201) 0.351 26.620 ( -0.061 -0.316 -0.028) 0.323 26.638 ( 0.129 -0.423 -0.119) 0.458 26.641 ( 0.057 -0.411 -0.299) 0.512 28.984 ( 3.327 -2.202 5.449) 6.753 29.070 ( 1.243 -2.745 -2.116) 3.682 29.143 ( -0.850 -4.602 2.033) 5.102 29.164 ( -0.655 -3.089 -0.042) 3.158 29.265 ( 0.526 2.856 0.071) 2.905 29.272 ( 0.119 2.064 -0.538) 2.136 29.456 ( 1.941 9.142 2.273) 9.618 29.526 ( 0.317 6.705 -4.241) 7.940 30.160 ( 9.554 -2.372 5.947) 11.501 30.283 ( 7.979 -3.106 -6.227) 10.587 30.651 ( -13.223 -1.061 3.817) 13.803 30.727 ( -12.322 0.156 -3.641) 12.850 ======================= Grid point 136 (48/60) ======================= q-point: (-0.50 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -8.518 4.236 5.730) 11.105 1.597 ( 8.518 4.236 5.730) 11.105 1.677 ( -7.100 3.976 1.344) 8.248 1.677 ( 7.100 3.976 1.344) 8.248 1.813 ( -3.764 5.715 0.948) 6.908 1.813 ( 3.764 5.715 0.948) 6.908 2.009 ( -7.716 4.842 -7.703) 11.930 2.009 ( 7.716 4.842 -7.703) 11.930 2.400 ( -1.612 10.056 0.067) 10.185 2.400 ( 1.612 10.056 0.067) 10.185 2.603 ( -0.518 -0.524 4.035) 4.102 2.603 ( 0.518 -0.524 4.035) 4.102 2.672 ( -0.788 3.601 -1.279) 3.902 2.672 ( 0.788 3.601 -1.279) 3.902 2.834 ( -2.336 -0.247 2.881) 3.717 2.834 ( 2.336 -0.247 2.881) 3.717 2.857 ( -1.729 1.240 0.448) 2.174 2.857 ( 1.729 1.240 0.448) 2.174 3.191 ( -0.756 -4.503 -1.904) 4.947 3.191 ( 0.756 -4.503 -1.904) 4.947 3.254 ( -11.549 4.259 6.379) 13.864 3.254 ( 11.549 4.259 6.379) 13.864 3.391 ( -5.061 -0.773 -4.532) 6.837 3.391 ( 5.061 -0.773 -4.532) 6.837 3.611 ( -5.163 6.276 -4.875) 9.477 3.611 ( 5.163 6.276 -4.875) 9.477 4.334 ( -0.659 0.290 0.344) 0.798 4.334 ( 0.659 0.290 0.344) 0.798 4.452 ( -1.505 -2.584 1.973) 3.582 4.452 ( 1.505 -2.584 1.973) 3.582 4.685 ( -2.900 2.160 -0.089) 3.617 4.685 ( 2.900 2.160 -0.089) 3.617 4.926 ( -0.715 8.307 1.100) 8.410 4.926 ( 0.715 8.307 1.100) 8.410 5.014 ( -1.203 -3.272 -1.256) 3.705 5.014 ( 1.203 -3.272 -1.256) 3.705 5.101 ( -1.504 6.352 0.111) 6.529 5.101 ( 1.504 6.352 0.111) 6.529 5.348 ( -0.864 -5.657 -0.256) 5.728 5.348 ( 0.864 -5.657 -0.256) 5.728 5.488 ( -1.146 2.064 5.124) 5.642 5.488 ( 1.146 2.064 5.124) 5.642 5.610 ( -2.101 1.228 -5.895) 6.378 5.610 ( 2.101 1.228 -5.895) 6.378 5.964 ( -14.087 -3.954 13.510) 19.915 5.964 ( 14.087 -3.954 13.510) 19.915 6.248 ( -14.550 -6.132 -12.919) 20.401 6.248 ( 14.550 -6.132 -12.919) 20.401 11.711 ( -0.808 3.115 0.114) 3.220 11.711 ( 0.808 3.115 0.114) 3.220 11.738 ( -0.864 4.104 -0.055) 4.195 11.738 ( 0.864 4.104 -0.055) 4.195 11.837 ( -1.711 0.124 0.902) 1.938 11.837 ( 1.711 0.124 0.902) 1.938 12.202 ( -2.217 -3.960 -0.024) 4.539 12.202 ( 2.217 -3.960 -0.024) 4.539 15.844 ( -0.711 -1.679 -0.087) 1.825 15.844 ( 0.711 -1.679 -0.087) 1.825 15.921 ( -0.927 -2.546 1.259) 2.988 15.921 ( 0.927 -2.546 1.259) 2.988 15.956 ( -1.024 -0.737 -0.851) 1.521 15.956 ( 1.024 -0.737 -0.851) 1.521 16.087 ( -0.099 1.914 0.112) 1.919 16.087 ( 0.099 1.914 0.112) 1.919 16.336 ( -0.605 5.662 -0.560) 5.722 16.336 ( 0.605 5.662 -0.560) 5.722 16.454 ( -1.011 -2.501 -1.229) 2.965 16.454 ( 1.011 -2.501 -1.229) 2.965 26.619 ( -0.060 -0.282 0.071) 0.297 26.619 ( 0.060 -0.282 0.071) 0.297 26.640 ( -0.064 -0.440 -0.255) 0.513 26.640 ( 0.064 -0.440 -0.255) 0.513 29.054 ( -2.664 -2.822 4.041) 5.603 29.054 ( 2.664 -2.822 4.041) 5.603 29.145 ( -0.947 -5.140 -0.417) 5.243 29.145 ( 0.947 -5.140 -0.417) 5.243 29.273 ( -0.171 3.638 -0.111) 3.644 29.273 ( 0.171 3.638 -0.111) 3.644 29.500 ( -2.162 9.464 -1.810) 9.876 29.500 ( 2.162 9.464 -1.810) 9.876 30.381 ( -10.647 -1.200 4.386) 11.578 30.381 ( 10.647 -1.200 4.386) 11.578 30.487 ( -9.632 -2.831 -4.687) 11.079 30.487 ( 9.632 -2.831 -4.687) 11.079 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.000 15.146 10.818) 18.612 1.294 ( 0.000 14.085 14.789) 20.423 1.476 ( 0.000 10.031 -9.577) 13.869 1.595 ( 0.000 13.286 -14.006) 19.304 1.830 ( 0.000 4.883 3.940) 6.274 1.920 ( 0.000 2.344 -4.957) 5.484 2.309 ( 0.000 -0.182 7.272) 7.274 2.358 ( 0.000 0.257 0.165) 0.305 2.403 ( 0.000 12.671 6.180) 14.097 2.464 ( 0.000 3.267 8.363) 8.978 2.506 ( 0.000 0.263 -3.306) 3.316 2.550 ( 0.000 -1.303 -2.324) 2.664 2.632 ( 0.000 0.473 1.155) 1.248 2.673 ( 0.000 2.112 -2.548) 3.310 2.750 ( 0.000 -0.982 3.694) 3.822 2.846 ( 0.000 -0.175 2.102) 2.109 2.912 ( 0.000 -4.298 2.947) 5.211 2.962 ( 0.000 2.313 -4.206) 4.800 3.080 ( 0.000 1.954 0.517) 2.021 3.134 ( 0.000 6.068 -5.013) 7.871 3.165 ( 0.000 8.826 0.033) 8.826 3.245 ( 0.000 6.787 -6.915) 9.689 3.476 ( 0.000 7.093 0.309) 7.099 3.588 ( 0.000 10.230 -9.102) 13.693 3.883 ( 0.000 -4.430 3.811) 5.843 3.965 ( 0.000 -1.890 -3.984) 4.409 4.315 ( 0.000 -3.473 0.618) 3.528 4.329 ( 0.000 1.083 -0.713) 1.296 4.517 ( 0.000 -6.112 2.721) 6.690 4.545 ( 0.000 -5.720 -0.291) 5.727 4.608 ( 0.000 -6.475 3.334) 7.283 4.690 ( 0.000 -6.908 -4.059) 8.013 4.881 ( 0.000 -0.329 2.881) 2.899 4.930 ( 0.000 4.411 -0.106) 4.412 5.103 ( 0.000 2.395 6.439) 6.870 5.174 ( 0.000 10.259 0.434) 10.268 5.194 ( 0.000 5.235 -0.800) 5.295 5.231 ( 0.000 3.875 -5.230) 6.509 5.340 ( 0.000 4.329 3.196) 5.380 5.369 ( 0.000 4.086 7.867) 8.865 5.382 ( 0.000 3.276 -1.444) 3.580 5.404 ( 0.000 2.343 5.846) 6.298 5.515 ( 0.000 1.097 -6.800) 6.888 5.533 ( 0.000 3.023 3.316) 4.487 5.544 ( 0.000 -0.117 -7.272) 7.273 5.653 ( 0.000 -2.045 -7.698) 7.965 6.470 ( 0.000 -10.179 13.493) 16.902 6.709 ( 0.000 -11.860 -10.143) 15.606 11.581 ( 0.000 0.019 1.739) 1.739 11.623 ( 0.000 0.649 -2.352) 2.440 11.770 ( 0.000 -0.476 1.032) 1.136 11.788 ( 0.000 1.163 -0.744) 1.380 11.844 ( 0.000 3.436 1.487) 3.744 11.881 ( 0.000 4.674 -2.141) 5.141 12.163 ( 0.000 0.521 5.272) 5.298 12.258 ( 0.000 0.064 -4.067) 4.067 15.730 ( 0.000 -0.632 0.231) 0.672 15.751 ( 0.000 -1.346 -1.562) 2.062 15.973 ( 0.000 -0.040 0.950) 0.951 15.992 ( 0.000 -0.241 -0.982) 1.011 16.028 ( 0.000 -1.432 0.430) 1.495 16.031 ( 0.000 -1.409 -0.326) 1.446 16.187 ( 0.000 1.946 0.364) 1.980 16.210 ( 0.000 2.079 -1.726) 2.702 16.325 ( 0.000 7.057 1.061) 7.137 16.339 ( 0.000 5.949 -0.194) 5.952 16.435 ( 0.000 -3.385 3.057) 4.561 16.478 ( 0.000 -4.322 -1.091) 4.457 26.607 ( 0.000 -0.712 0.242) 0.752 26.613 ( 0.000 -0.800 -0.323) 0.863 26.624 ( 0.000 -0.227 0.575) 0.618 26.634 ( 0.000 -0.224 -0.367) 0.430 28.863 ( 0.000 -2.843 4.937) 5.697 28.972 ( 0.000 -3.783 -5.590) 6.750 29.117 ( 0.000 -1.253 2.006) 2.365 29.131 ( 0.000 -2.609 1.847) 3.197 29.273 ( 0.000 -0.075 -0.741) 0.745 29.279 ( 0.000 -0.808 -0.403) 0.902 29.504 ( 0.000 7.467 1.380) 7.593 29.529 ( 0.000 5.974 -1.076) 6.070 29.844 ( 0.000 -5.424 6.393) 8.384 29.980 ( 0.000 -7.926 -6.922) 10.523 31.070 ( 0.000 2.748 4.790) 5.522 31.188 ( 0.000 3.422 -7.146) 7.924 ======================= Grid point 141 (50/60) ======================= q-point: ( 0.17 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 7.178 13.374 12.219) 19.486 1.391 ( 7.836 13.753 11.399) 19.506 1.588 ( 9.197 8.546 -9.041) 15.471 1.664 ( 6.043 11.736 -11.878) 17.758 1.844 ( 0.990 4.039 2.033) 4.629 1.907 ( -0.759 2.807 -3.956) 4.910 2.268 ( -3.638 0.754 2.488) 4.471 2.310 ( -3.477 2.483 -1.021) 4.393 2.442 ( -0.251 4.202 7.890) 8.943 2.468 ( 3.991 4.235 5.513) 8.016 2.556 ( 3.485 0.518 0.179) 3.528 2.572 ( 1.308 -1.030 -1.816) 2.464 2.649 ( 1.823 3.713 2.004) 4.596 2.693 ( 2.697 1.629 2.397) 3.959 2.803 ( 4.077 3.357 -1.066) 5.388 2.831 ( -2.694 0.437 -0.192) 2.736 2.898 ( 1.088 2.135 5.273) 5.792 3.003 ( 0.977 0.913 -4.500) 4.695 3.046 ( -1.939 -0.528 2.711) 3.374 3.104 ( -2.311 5.783 -2.485) 6.705 3.170 ( 0.969 8.430 -2.129) 8.748 3.260 ( 1.437 4.152 -9.298) 10.284 3.481 ( 0.444 6.568 1.634) 6.782 3.581 ( -0.680 9.032 -7.088) 11.502 3.857 ( -2.622 -4.472 2.340) 5.688 3.908 ( -5.380 -1.330 -2.403) 6.040 4.324 ( 1.071 -2.761 0.852) 3.082 4.333 ( 0.350 0.591 -0.081) 0.692 4.424 ( -5.651 -3.972 1.794) 7.137 4.446 ( -3.891 -3.127 -0.291) 5.000 4.685 ( 2.547 -5.722 4.223) 7.554 4.771 ( 4.177 -7.286 -2.505) 8.764 4.857 ( -0.269 -0.056 0.670) 0.724 4.922 ( -1.789 2.394 -3.567) 4.653 5.120 ( -0.553 4.475 2.347) 5.083 5.131 ( -1.794 5.553 0.345) 5.846 5.198 ( 2.046 6.617 3.162) 7.613 5.281 ( 1.587 2.502 -3.796) 4.816 5.325 ( -1.820 5.609 2.417) 6.373 5.342 ( -1.785 3.762 0.730) 4.227 5.421 ( 2.380 3.723 5.340) 6.931 5.440 ( 3.812 1.119 6.932) 7.990 5.531 ( 2.096 1.050 -1.100) 2.589 5.557 ( 1.896 2.672 -0.853) 3.386 5.617 ( 6.152 -2.257 -8.999) 11.132 5.661 ( 1.402 -1.110 -6.517) 6.758 6.377 ( -8.227 -8.798 13.632) 18.191 6.620 ( -7.973 -10.623 -10.425) 16.885 11.615 ( 2.950 0.067 1.592) 3.353 11.651 ( 2.379 0.810 -1.857) 3.125 11.789 ( 1.563 0.136 0.562) 1.666 11.798 ( 0.909 1.747 -0.249) 1.986 11.852 ( 0.654 3.385 1.557) 3.783 11.893 ( 0.786 4.177 -2.388) 4.875 12.143 ( -1.661 0.011 5.041) 5.308 12.236 ( -2.032 -0.797 -3.976) 4.536 15.743 ( 1.149 -0.801 0.434) 1.466 15.764 ( 1.143 -1.194 -1.513) 2.241 15.943 ( -2.337 0.399 1.490) 2.800 15.969 ( -1.890 0.212 -1.195) 2.246 16.006 ( -1.829 -1.559 0.765) 2.522 16.017 ( -1.243 -1.235 -0.529) 1.831 16.167 ( -1.425 2.209 0.997) 2.812 16.192 ( -1.491 3.116 -1.329) 3.701 16.360 ( 2.576 5.798 0.953) 6.415 16.368 ( 1.652 2.785 0.112) 3.240 16.414 ( -1.401 -2.687 1.707) 3.478 16.461 ( -1.152 -3.213 -2.040) 3.976 26.608 ( 0.090 -0.631 0.219) 0.674 26.612 ( -0.001 -0.613 -0.167) 0.635 26.626 ( 0.144 -0.384 0.335) 0.529 26.633 ( -0.047 -0.268 -0.294) 0.400 28.883 ( 1.806 -2.640 4.810) 5.776 28.983 ( 0.954 -3.587 -4.799) 6.067 29.103 ( -1.274 -2.667 3.059) 4.254 29.129 ( -0.574 -2.473 0.521) 2.591 29.274 ( 0.475 -0.396 -0.377) 0.724 29.281 ( 0.733 0.642 -1.121) 1.485 29.549 ( 3.436 7.015 1.933) 8.047 29.589 ( 4.451 6.480 -1.824) 8.070 29.912 ( 6.084 -5.371 5.789) 9.969 30.035 ( 5.303 -7.135 -6.325) 10.910 30.946 ( -10.858 2.899 4.580) 12.136 31.052 ( -11.522 3.985 -5.962) 13.571 ======================= Grid point 142 (51/60) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 9.147 10.390 9.536) 16.809 1.588 ( 9.957 10.262 6.900) 15.876 1.753 ( 3.048 2.939 -3.068) 5.229 1.795 ( 3.030 5.305 -6.421) 8.863 1.853 ( 1.670 7.248 1.857) 7.666 1.950 ( 5.965 8.767 -5.985) 12.176 2.141 ( -7.677 4.058 4.359) 9.716 2.238 ( -3.619 3.447 -5.097) 7.138 2.471 ( 3.521 -0.545 2.507) 4.357 2.535 ( 0.757 0.521 -2.369) 2.540 2.581 ( 1.448 0.511 2.736) 3.138 2.598 ( 0.137 1.676 0.999) 1.956 2.755 ( 2.421 4.115 7.031) 8.499 2.762 ( 2.097 4.144 3.725) 5.953 2.800 ( 4.396 5.361 0.244) 6.938 2.851 ( -0.601 1.988 -0.523) 2.142 2.915 ( -0.070 7.427 1.575) 7.592 2.973 ( -1.577 7.666 -5.176) 9.384 3.042 ( 0.874 -2.191 0.588) 2.431 3.077 ( 0.496 -4.022 -1.836) 4.449 3.207 ( 2.738 3.952 0.706) 4.859 3.322 ( 4.274 4.205 -8.146) 10.114 3.479 ( -1.416 5.092 2.549) 5.868 3.548 ( -3.520 7.222 -3.861) 8.914 3.763 ( -5.618 2.749 0.742) 6.299 3.786 ( -3.777 -0.132 -1.167) 3.955 4.331 ( -1.047 -0.721 0.976) 1.603 4.345 ( -1.092 -0.595 0.468) 1.329 4.367 ( 1.820 -2.611 1.425) 3.487 4.397 ( -0.448 -2.764 -0.937) 2.953 4.699 ( -0.120 -2.000 5.068) 5.450 4.801 ( -3.091 -2.560 -4.602) 6.106 4.872 ( 2.530 -2.229 0.392) 3.395 4.914 ( 1.557 -3.596 -3.551) 5.288 5.086 ( -1.046 5.710 1.649) 6.035 5.115 ( -1.264 4.259 -1.501) 4.689 5.231 ( 0.906 1.563 1.926) 2.641 5.269 ( -1.735 1.051 -1.123) 2.319 5.292 ( -1.232 7.157 0.799) 7.306 5.308 ( -1.194 8.516 -0.807) 8.637 5.482 ( 2.678 1.158 5.835) 6.524 5.503 ( 1.566 0.313 4.949) 5.200 5.598 ( 1.797 1.743 -2.364) 3.444 5.623 ( 3.210 -1.018 0.930) 3.494 5.677 ( 5.358 0.153 0.530) 5.387 5.840 ( 11.895 -4.334 -9.879) 16.058 6.152 ( -12.145 -5.974 13.024) 18.783 6.395 ( -12.432 -8.504 -10.967) 18.632 11.691 ( 3.727 0.090 1.188) 3.913 11.711 ( 2.899 0.967 -0.766) 3.150 11.815 ( 0.714 2.494 0.688) 2.684 11.827 ( 1.000 1.702 -0.458) 2.026 11.865 ( 0.589 4.526 1.358) 4.762 11.898 ( -0.403 3.984 -1.711) 4.354 12.109 ( -1.022 -1.728 3.428) 3.973 12.178 ( -3.123 -2.670 -3.148) 5.176 15.776 ( 1.773 -1.130 0.575) 2.180 15.793 ( 1.262 -1.164 -1.017) 1.996 15.900 ( -1.193 0.364 1.728) 2.132 15.930 ( -1.440 0.434 -1.113) 1.871 15.961 ( -2.041 -1.108 1.123) 2.579 15.983 ( -1.877 -0.696 -0.866) 2.181 16.138 ( -1.129 1.895 1.006) 2.424 16.155 ( -1.778 2.781 -0.574) 3.350 16.371 ( -0.540 -2.600 2.445) 3.609 16.387 ( -0.952 -1.283 0.772) 1.774 16.421 ( 2.266 3.348 -1.384) 4.273 16.456 ( 0.565 1.729 -3.522) 3.964 26.611 ( 0.133 -0.461 0.182) 0.513 26.613 ( 0.032 -0.390 0.006) 0.391 26.628 ( 0.089 -0.545 0.022) 0.552 26.632 ( -0.068 -0.429 -0.244) 0.498 28.936 ( 2.990 -2.605 4.436) 5.951 29.010 ( 1.515 -3.398 -2.630) 4.556 29.065 ( -2.234 -3.325 3.472) 5.301 29.100 ( -1.984 -3.267 -0.172) 3.826 29.301 ( 1.788 1.036 -0.386) 2.102 29.313 ( 1.826 1.645 -1.525) 2.893 29.619 ( 2.763 6.185 1.033) 6.853 29.664 ( 1.852 6.346 -3.022) 7.268 30.087 ( 10.069 -4.391 5.837) 12.439 30.205 ( 10.167 -4.164 -5.706) 12.381 30.657 ( -14.844 2.335 5.031) 15.846 30.762 ( -14.421 3.211 -5.159) 15.648 ======================= Grid point 143 (52/60) ======================= q-point: (-0.50 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -6.309 5.789 4.528) 9.686 1.698 ( 6.309 5.789 4.528) 9.686 1.766 ( -5.058 4.730 -0.392) 6.936 1.766 ( 5.058 4.730 -0.392) 6.936 1.951 ( -6.253 7.893 5.681) 11.562 1.951 ( 6.253 7.893 5.681) 11.562 2.129 ( -6.501 6.799 -8.751) 12.848 2.129 ( 6.501 6.799 -8.751) 12.848 2.551 ( -3.226 1.179 1.904) 3.927 2.551 ( 3.226 1.179 1.904) 3.927 2.583 ( -2.901 3.014 -0.656) 4.234 2.583 ( 2.901 3.014 -0.656) 4.234 2.755 ( -1.464 -0.582 6.050) 6.252 2.755 ( 1.464 -0.582 6.050) 6.252 2.879 ( -2.979 4.632 -3.782) 6.680 2.879 ( 2.979 4.632 -3.782) 6.680 2.920 ( -3.659 7.029 0.552) 7.943 2.920 ( 3.659 7.029 0.552) 7.943 3.079 ( -1.298 -4.949 -4.621) 6.895 3.079 ( 1.298 -4.949 -4.621) 6.895 3.333 ( -7.800 4.757 4.064) 9.999 3.333 ( 7.800 4.757 4.064) 9.999 3.447 ( -3.358 5.233 -1.132) 6.320 3.447 ( 3.358 5.233 -1.132) 6.320 3.729 ( -1.391 5.680 -2.151) 6.230 3.729 ( 1.391 5.680 -2.151) 6.230 4.322 ( -0.672 -1.406 0.101) 1.562 4.322 ( 0.672 -1.406 0.101) 1.562 4.399 ( -0.662 -2.693 1.124) 2.992 4.399 ( 0.662 -2.693 1.124) 2.992 4.723 ( -2.794 0.510 0.557) 2.894 4.723 ( 2.794 0.510 0.557) 2.894 4.923 ( -1.228 -4.270 -2.107) 4.918 4.923 ( 1.228 -4.270 -2.107) 4.918 5.084 ( -0.994 2.214 -0.483) 2.475 5.084 ( 0.994 2.214 -0.483) 2.475 5.248 ( -0.738 2.172 0.523) 2.353 5.248 ( 0.738 2.172 0.523) 2.353 5.283 ( -0.788 8.635 -0.655) 8.696 5.283 ( 0.788 8.635 -0.655) 8.696 5.515 ( -0.402 0.571 4.597) 4.650 5.515 ( 0.402 0.572 4.597) 4.650 5.627 ( -0.861 0.387 -2.491) 2.664 5.627 ( 0.861 0.387 -2.491) 2.664 5.888 ( -11.974 -2.957 10.606) 16.267 5.888 ( 11.974 -2.957 10.606) 16.267 6.114 ( -13.451 -6.562 -11.004) 18.577 6.114 ( 13.451 -6.562 -11.004) 18.577 11.747 ( -0.519 -0.074 0.513) 0.733 11.747 ( 0.519 -0.074 0.513) 0.733 11.822 ( -0.499 3.383 0.155) 3.423 11.822 ( 0.499 3.383 0.155) 3.423 11.883 ( -0.876 5.017 0.114) 5.094 11.883 ( 0.876 5.017 0.114) 5.094 12.119 ( -1.990 -3.546 -0.409) 4.087 12.119 ( 1.990 -3.546 -0.409) 4.087 15.804 ( -0.478 -1.459 -0.005) 1.535 15.804 ( 0.478 -1.459 -0.005) 1.535 15.902 ( -1.235 0.286 1.216) 1.757 15.902 ( 1.235 0.286 1.216) 1.757 15.947 ( -1.030 -0.376 -0.793) 1.354 15.947 ( 1.030 -0.376 -0.793) 1.354 16.129 ( -0.432 1.909 0.275) 1.976 16.129 ( 0.432 1.909 0.275) 1.976 16.369 ( -0.453 -2.657 1.161) 2.935 16.369 ( 0.453 -2.657 1.161) 2.935 16.457 ( -0.823 3.199 -2.404) 4.085 16.457 ( 0.823 3.199 -2.404) 4.085 26.613 ( -0.062 -0.336 0.129) 0.365 26.613 ( 0.062 -0.336 0.129) 0.365 26.630 ( -0.089 -0.571 -0.187) 0.607 26.630 ( 0.089 -0.571 -0.187) 0.607 29.001 ( -2.883 -2.587 3.697) 5.355 29.001 ( 2.883 -2.587 3.697) 5.355 29.055 ( -1.946 -4.010 -0.752) 4.520 29.055 ( 1.946 -4.010 -0.752) 4.520 29.331 ( -0.496 2.140 -0.664) 2.295 29.331 ( 0.496 2.140 -0.664) 2.295 29.665 ( -1.429 5.806 -1.999) 6.304 29.665 ( 1.429 5.806 -1.999) 6.304 30.328 ( -10.827 -2.614 4.276) 11.931 30.328 ( 10.827 -2.614 4.276) 11.931 30.477 ( -10.415 1.629 -3.837) 11.218 30.477 ( 10.415 1.629 -3.837) 11.218 ======================= Grid point 147 (53/60) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 0.000 5.445 8.238) 9.875 1.521 ( 0.000 9.244 4.380) 10.229 1.699 ( 0.000 14.045 -3.928) 14.584 1.809 ( 0.000 9.908 -12.914) 16.278 1.970 ( 0.000 9.621 1.345) 9.715 1.998 ( 0.000 6.547 -1.544) 6.726 2.292 ( 0.000 -0.651 5.348) 5.387 2.361 ( 0.000 -1.081 -1.041) 1.501 2.440 ( 0.000 -4.148 0.290) 4.158 2.457 ( 0.000 -3.646 -3.621) 5.138 2.519 ( 0.000 1.376 4.385) 4.596 2.554 ( 0.000 0.491 1.500) 1.578 2.688 ( 0.000 0.001 1.359) 1.359 2.717 ( 0.000 -2.066 -0.388) 2.102 2.771 ( 0.000 0.886 -0.786) 1.185 2.771 ( 0.000 -5.996 1.556) 6.195 2.844 ( 0.000 2.679 7.221) 7.702 2.966 ( 0.000 -2.265 -5.916) 6.335 3.107 ( 0.000 2.776 3.727) 4.647 3.254 ( 0.000 3.673 -6.959) 7.869 3.300 ( 0.000 5.780 2.481) 6.290 3.347 ( 0.000 5.285 -2.723) 5.945 3.678 ( 0.000 12.057 1.909) 12.207 3.801 ( 0.000 -3.775 5.532) 6.698 3.812 ( 0.000 12.004 -9.064) 15.042 3.913 ( 0.000 -4.308 -6.096) 7.465 4.232 ( 0.000 -5.010 5.681) 7.574 4.339 ( 0.000 -1.086 -4.940) 5.058 4.396 ( 0.000 -4.501 1.833) 4.860 4.427 ( 0.000 -5.236 -1.038) 5.338 4.507 ( 0.000 -4.161 2.072) 4.648 4.560 ( 0.000 -6.333 -3.000) 7.008 4.891 ( 0.000 2.180 6.799) 7.139 4.992 ( 0.000 2.115 -0.425) 2.158 5.165 ( 0.000 3.875 4.095) 5.638 5.236 ( 0.000 0.146 3.527) 3.530 5.259 ( 0.000 0.568 -4.312) 4.349 5.346 ( 0.000 2.759 -5.474) 6.130 5.421 ( 0.000 1.763 3.962) 4.337 5.464 ( 0.000 5.184 -0.266) 5.190 5.470 ( 0.000 6.837 2.170) 7.173 5.496 ( 0.000 6.900 2.745) 7.426 5.525 ( 0.000 2.296 -4.446) 5.004 5.580 ( 0.000 2.248 -4.240) 4.799 5.622 ( 0.000 5.310 0.141) 5.312 5.640 ( 0.000 1.121 -1.931) 2.233 6.291 ( 0.000 -7.917 10.417) 13.084 6.476 ( 0.000 -12.015 -7.886) 14.372 11.589 ( 0.000 0.833 1.567) 1.775 11.629 ( 0.000 0.362 -2.358) 2.386 11.732 ( 0.000 -2.896 1.036) 3.075 11.757 ( 0.000 -2.853 -1.310) 3.140 11.956 ( 0.000 6.379 2.200) 6.748 12.001 ( 0.000 6.673 -2.103) 6.997 12.176 ( 0.000 0.556 4.420) 4.455 12.258 ( 0.000 -0.372 -3.527) 3.546 15.744 ( 0.000 1.646 -0.540) 1.732 15.751 ( 0.000 1.014 -0.985) 1.414 15.960 ( 0.000 -1.589 -0.043) 1.589 15.961 ( 0.000 -2.398 -0.032) 2.398 16.032 ( 0.000 1.802 0.477) 1.864 16.046 ( 0.000 2.843 -0.812) 2.956 16.204 ( 0.000 -0.291 1.195) 1.230 16.236 ( 0.000 0.519 -1.923) 1.991 16.340 ( 0.000 -3.263 1.432) 3.563 16.359 ( 0.000 -4.051 -0.255) 4.059 16.463 ( 0.000 3.896 1.101) 4.049 16.466 ( 0.000 3.679 0.676) 3.741 26.593 ( 0.000 -0.617 0.130) 0.630 26.598 ( 0.000 -0.710 -0.280) 0.764 26.622 ( 0.000 -0.000 0.542) 0.542 26.630 ( 0.000 -0.205 -0.207) 0.292 28.815 ( 0.000 -1.862 3.110) 3.625 28.893 ( 0.000 -4.006 -4.353) 5.916 29.077 ( 0.000 -2.693 2.864) 3.931 29.090 ( 0.000 -1.871 1.009) 2.126 29.260 ( 0.000 -0.208 0.467) 0.512 29.283 ( 0.000 1.105 -2.183) 2.447 29.616 ( 0.000 1.722 3.270) 3.696 29.640 ( 0.000 6.103 0.495) 6.123 29.751 ( 0.000 -2.686 1.348) 3.005 29.814 ( 0.000 -8.667 -4.505) 9.768 31.148 ( 0.000 4.744 4.081) 6.257 31.248 ( 0.000 2.439 -5.892) 6.377 ======================= Grid point 148 (54/60) ======================= q-point: ( 0.17 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 5.521 6.033 9.274) 12.365 1.630 ( 7.408 7.507 4.489) 11.462 1.756 ( 4.514 11.491 -4.467) 13.129 1.825 ( 1.180 7.343 -9.391) 11.980 1.985 ( 0.953 9.006 -0.270) 9.060 2.017 ( 3.443 9.196 -2.317) 10.089 2.264 ( -2.325 -0.555 3.855) 4.536 2.342 ( -2.072 0.352 -2.514) 3.277 2.447 ( -0.283 -2.280 0.741) 2.414 2.494 ( 3.798 -5.226 -2.256) 6.843 2.516 ( 0.792 1.235 4.291) 4.535 2.571 ( 0.134 0.556 -1.232) 1.358 2.691 ( 3.057 -0.543 6.048) 6.799 2.789 ( 1.670 -3.279 3.043) 4.775 2.806 ( 3.008 0.266 -1.460) 3.354 2.812 ( 5.595 -2.320 -2.121) 6.418 2.881 ( 2.381 1.534 3.605) 4.585 2.960 ( -1.006 -2.494 -5.570) 6.185 3.113 ( 0.563 5.733 6.258) 8.506 3.225 ( -1.768 5.231 -0.288) 5.530 3.312 ( -2.558 3.219 -3.272) 5.255 3.338 ( 2.900 7.062 -4.521) 8.873 3.689 ( 0.544 13.270 1.776) 13.399 3.771 ( -2.236 -4.733 4.591) 6.962 3.791 ( -2.022 11.410 -6.617) 13.344 3.864 ( -3.595 -3.036 -5.070) 6.917 4.257 ( 2.249 -4.236 4.267) 6.419 4.328 ( -0.412 -1.772 -2.570) 3.149 4.363 ( -2.432 -1.882 1.328) 3.350 4.392 ( -1.914 -1.769 -1.474) 2.995 4.559 ( 2.692 -6.567 1.454) 7.245 4.609 ( 3.444 -8.744 -3.217) 9.933 4.854 ( -1.903 0.467 3.971) 4.428 4.937 ( -4.341 -0.504 -2.744) 5.160 5.139 ( -2.964 1.781 4.603) 5.757 5.201 ( -1.699 1.881 -0.672) 2.622 5.313 ( 2.452 0.327 0.244) 2.486 5.353 ( 0.378 2.675 -2.496) 3.678 5.413 ( -0.582 3.988 3.212) 5.154 5.448 ( -1.001 5.919 -0.334) 6.012 5.488 ( 0.967 4.515 3.495) 5.791 5.532 ( 3.726 5.335 1.897) 6.778 5.570 ( 1.509 1.039 -3.914) 4.322 5.584 ( 1.953 4.043 -1.950) 4.896 5.643 ( 1.582 3.433 -1.586) 4.099 5.664 ( 3.105 2.204 -2.203) 4.399 6.227 ( -5.718 -6.316 10.354) 13.409 6.413 ( -5.764 -10.513 -8.015) 14.421 11.619 ( 2.600 0.487 1.471) 3.026 11.654 ( 2.173 0.022 -1.955) 2.923 11.757 ( 2.094 -2.836 0.864) 3.629 11.776 ( 1.691 -2.697 -0.985) 3.332 11.961 ( 0.423 6.260 2.124) 6.624 12.006 ( 0.292 6.492 -2.234) 6.872 12.155 ( -1.799 0.737 3.890) 4.349 12.230 ( -2.527 -0.212 -3.313) 4.172 15.751 ( 0.819 1.401 -0.055) 1.623 15.765 ( 1.133 0.960 -1.172) 1.892 15.944 ( -1.421 -0.936 0.446) 1.759 15.951 ( -0.908 -1.947 0.015) 2.148 16.008 ( -2.085 1.763 0.548) 2.785 16.023 ( -1.736 2.397 -0.715) 3.045 16.187 ( -1.533 -0.478 2.153) 2.686 16.232 ( -1.290 0.365 -2.272) 2.638 16.331 ( -0.243 -2.488 1.537) 2.934 16.356 ( -0.296 -3.273 -0.789) 3.380 16.460 ( 0.274 3.587 0.880) 3.704 16.474 ( 0.513 2.372 -0.321) 2.448 26.596 ( 0.217 -0.552 0.142) 0.610 26.600 ( 0.215 -0.621 -0.268) 0.710 26.622 ( -0.031 -0.071 0.468) 0.474 26.628 ( -0.107 -0.215 -0.190) 0.307 28.836 ( 1.897 -1.891 3.140) 4.127 28.908 ( 1.260 -3.848 -3.681) 5.472 29.053 ( -1.636 -2.344 3.029) 4.165 29.079 ( -1.261 -2.667 0.312) 2.967 29.272 ( 1.438 0.597 0.258) 1.578 29.296 ( 1.252 1.126 -2.245) 2.806 29.631 ( 1.282 0.478 3.435) 3.698 29.698 ( 2.116 2.521 -3.097) 4.519 29.816 ( 7.773 -2.489 4.752) 9.444 29.912 ( 8.906 -4.100 -4.696) 10.871 31.028 ( -10.618 4.996 4.086) 12.425 31.124 ( -10.947 2.959 -5.314) 12.524 ======================= Grid point 149 (55/60) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 6.971 4.744 8.102) 11.694 1.767 ( 4.705 5.227 3.180) 7.718 1.835 ( 2.069 8.758 -0.815) 9.036 1.850 ( 1.004 3.889 -4.172) 5.791 2.026 ( 2.622 8.326 2.002) 8.955 2.139 ( 6.536 9.769 -6.725) 13.541 2.199 ( -4.070 1.740 3.598) 5.704 2.293 ( -1.703 1.718 -4.694) 5.281 2.476 ( 3.882 1.432 1.810) 4.517 2.536 ( 1.038 -0.745 -2.194) 2.540 2.575 ( 1.984 -1.031 0.116) 2.238 2.588 ( 3.208 -2.219 -0.440) 3.925 2.736 ( -0.527 -5.058 8.527) 9.928 2.795 ( -1.948 0.039 5.229) 5.580 2.871 ( -1.660 -5.660 -0.058) 5.899 2.893 ( -0.372 1.101 -2.840) 3.068 2.937 ( 3.837 2.195 -2.679) 5.169 2.955 ( 5.805 2.629 -5.659) 8.523 3.114 ( -0.431 5.424 3.165) 6.294 3.186 ( -3.533 4.195 -3.963) 6.766 3.309 ( 5.293 7.586 5.338) 10.679 3.423 ( 4.483 6.130 -4.530) 8.843 3.647 ( -4.408 8.086 1.065) 9.271 3.677 ( -7.599 4.160 -0.809) 8.701 3.784 ( 2.745 3.427 0.988) 4.500 3.837 ( 0.892 5.909 -3.732) 7.045 4.295 ( -1.399 -3.402 0.272) 3.688 4.301 ( -0.452 -3.558 0.459) 3.616 4.342 ( 0.271 -0.383 1.600) 1.667 4.360 ( -0.252 -0.604 -0.599) 0.887 4.609 ( 2.264 -6.788 0.819) 7.203 4.663 ( 1.066 -9.727 -4.493) 10.768 4.855 ( 2.004 -1.297 -0.679) 2.482 4.863 ( -1.425 -1.691 -1.301) 2.566 5.049 ( -4.879 -2.023 4.071) 6.668 5.128 ( -5.550 -0.893 -3.739) 6.751 5.324 ( 0.656 3.818 2.957) 4.874 5.377 ( 0.340 5.774 -1.770) 6.048 5.421 ( 1.155 1.891 2.654) 3.458 5.439 ( -0.145 4.358 1.198) 4.522 5.508 ( 1.186 3.928 2.926) 5.039 5.564 ( -0.611 4.876 -0.521) 4.942 5.604 ( 1.709 -0.336 -0.187) 1.752 5.628 ( 0.821 1.331 -1.799) 2.384 5.710 ( 5.730 3.683 2.905) 7.405 5.803 ( 9.058 0.707 -5.091) 10.415 6.066 ( -8.792 -2.627 9.409) 13.142 6.243 ( -9.671 -6.973 -7.905) 14.305 11.685 ( 3.184 -0.268 1.258) 3.433 11.709 ( 2.491 -0.518 -1.058) 2.756 11.804 ( 1.864 -2.836 0.746) 3.474 11.816 ( 1.567 -2.484 -0.514) 2.982 11.974 ( 0.886 6.036 1.520) 6.287 12.007 ( -0.198 6.241 -1.648) 6.458 12.113 ( -1.775 1.311 1.973) 2.960 12.160 ( -3.612 0.378 -2.446) 4.378 15.779 ( 1.542 1.236 0.433) 2.023 15.793 ( 1.270 0.985 -0.887) 1.836 15.912 ( -1.114 0.209 1.331) 1.748 15.931 ( -0.636 -1.267 -0.055) 1.419 15.958 ( -2.245 1.776 0.844) 2.984 15.983 ( -1.983 1.155 -0.987) 2.498 16.147 ( -1.733 -1.463 1.968) 3.003 16.178 ( -2.970 -1.239 -0.931) 3.350 16.335 ( 0.369 0.103 0.652) 0.756 16.350 ( -0.254 -0.348 -0.810) 0.917 16.476 ( 1.050 1.424 -0.225) 1.784 16.488 ( 0.650 0.563 -1.230) 1.501 26.602 ( 0.326 -0.378 0.173) 0.528 26.606 ( 0.273 -0.372 -0.177) 0.494 26.620 ( -0.120 -0.285 0.262) 0.405 26.625 ( -0.233 -0.309 -0.189) 0.431 28.890 ( 2.964 -1.923 3.055) 4.671 28.942 ( 1.928 -3.364 -1.929) 4.331 29.012 ( -2.252 -2.093 2.973) 4.277 29.041 ( -2.218 -2.756 0.079) 3.538 29.321 ( 2.868 1.455 -0.427) 3.244 29.340 ( 2.580 1.580 -2.234) 3.761 29.653 ( 0.771 -2.425 1.419) 2.914 29.705 ( -0.902 -3.112 -3.506) 4.774 30.057 ( 13.503 2.368 5.519) 14.778 30.159 ( 13.399 -0.250 -4.612) 14.173 30.736 ( -15.618 5.035 4.584) 17.038 30.829 ( -15.562 3.056 -4.517) 16.490 ======================= Grid point 150 (56/60) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -2.292 4.626 3.659) 6.328 1.801 ( 2.292 4.626 3.659) 6.328 1.856 ( -0.775 4.213 -0.525) 4.316 1.856 ( 0.775 4.213 -0.525) 4.316 2.097 ( -4.501 6.720 5.937) 10.033 2.097 ( 4.501 6.720 5.937) 10.033 2.248 ( -3.483 5.020 -8.399) 10.386 2.248 ( 3.483 5.020 -8.399) 10.386 2.568 ( -2.109 2.416 -0.070) 3.208 2.568 ( 2.109 2.416 -0.070) 3.208 2.613 ( -2.243 -1.959 1.700) 3.429 2.613 ( 2.243 -1.959 1.700) 3.429 2.717 ( -3.212 -1.621 3.704) 5.163 2.717 ( 3.212 -1.621 3.704) 5.163 2.850 ( -1.381 -4.832 -2.981) 5.844 2.850 ( 1.381 -4.832 -2.981) 5.844 3.028 ( -0.775 3.473 -1.221) 3.762 3.028 ( 0.775 3.473 -1.221) 3.762 3.118 ( -1.992 4.918 -1.788) 5.600 3.118 ( 1.992 4.918 -1.788) 5.600 3.469 ( -6.671 7.853 2.057) 10.507 3.469 ( 6.671 7.853 2.057) 10.507 3.548 ( -2.747 4.941 -0.635) 5.689 3.548 ( 2.747 4.941 -0.635) 5.689 3.841 ( -1.513 6.847 -0.622) 7.040 3.841 ( 1.513 6.847 -0.622) 7.040 4.277 ( -0.838 -3.416 -1.384) 3.780 4.277 ( 0.838 -3.416 -1.384) 3.780 4.358 ( -0.646 -1.275 1.987) 2.448 4.358 ( 0.646 -1.275 1.987) 2.448 4.653 ( -1.598 -7.756 -2.507) 8.306 4.653 ( 1.598 -7.756 -2.507) 8.306 4.883 ( -1.660 0.257 0.626) 1.793 4.883 ( 1.660 0.257 0.626) 1.793 5.007 ( -3.625 -5.011 -1.867) 6.460 5.007 ( 3.625 -5.011 -1.867) 6.460 5.357 ( -1.801 5.379 1.684) 5.917 5.357 ( 1.801 5.379 1.684) 5.917 5.437 ( -0.224 3.422 1.130) 3.611 5.437 ( 0.224 3.422 1.130) 3.611 5.539 ( -1.554 3.483 0.448) 3.840 5.539 ( 1.554 3.483 0.448) 3.840 5.627 ( -0.618 -0.072 -0.498) 0.796 5.627 ( 0.618 -0.072 -0.498) 0.796 5.870 ( -8.558 1.265 7.240) 11.281 5.870 ( 8.558 1.265 7.240) 11.281 6.022 ( -10.509 -2.881 -7.032) 12.969 6.022 ( 10.509 -2.881 -7.032) 12.969 11.733 ( -0.758 -0.737 0.545) 1.189 11.733 ( 0.758 -0.737 0.545) 1.189 11.827 ( -0.404 -2.552 0.030) 2.584 11.827 ( 0.404 -2.552 0.030) 2.584 11.997 ( -0.912 5.895 -0.012) 5.965 11.997 ( 0.912 5.895 -0.012) 5.965 12.101 ( -1.229 1.324 -0.638) 1.915 12.101 ( 1.229 1.324 -0.638) 1.915 15.804 ( -0.471 1.353 0.032) 1.433 15.804 ( 0.471 1.353 0.032) 1.433 15.913 ( -1.162 0.040 1.768) 2.116 15.913 ( 1.162 0.040 1.768) 2.116 15.944 ( -1.268 0.739 -1.092) 1.829 15.944 ( 1.268 0.739 -1.092) 1.829 16.134 ( -0.787 -1.995 0.535) 2.210 16.134 ( 0.787 -1.995 0.535) 2.210 16.343 ( -0.376 1.024 -0.147) 1.100 16.343 ( 0.376 1.024 -0.147) 1.100 16.493 ( -0.311 0.174 -1.094) 1.151 16.493 ( 0.311 0.174 -1.094) 1.151 26.608 ( -0.155 -0.158 0.143) 0.263 26.608 ( 0.155 -0.158 0.143) 0.263 26.620 ( -0.177 -0.493 -0.131) 0.540 26.620 ( 0.177 -0.493 -0.131) 0.540 28.955 ( -2.974 -1.989 2.903) 4.608 28.955 ( 2.974 -1.989 2.903) 4.608 28.990 ( -2.409 -2.811 -0.450) 3.729 28.990 ( 2.409 -2.811 -0.450) 3.729 29.368 ( -0.701 2.213 -1.079) 2.560 29.368 ( 0.701 2.213 -1.079) 2.560 29.675 ( -1.475 -4.412 -2.017) 5.071 29.675 ( 1.475 -4.412 -2.017) 5.071 30.349 ( -9.807 4.626 2.890) 11.222 30.349 ( 9.807 4.626 2.890) 11.222 30.516 ( -9.514 1.671 -1.962) 9.857 30.516 ( 9.514 1.671 -1.962) 9.857 ======================= Grid point 154 (57/60) ======================= q-point: ( 0.00 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 0.000 1.874 0.065) 1.875 1.585 ( 0.000 -0.773 -2.681) 2.790 1.983 ( 0.000 13.796 0.187) 13.797 2.030 ( 0.000 11.321 -3.185) 11.761 2.132 ( 0.000 5.139 1.758) 5.432 2.145 ( 0.000 4.995 3.757) 6.250 2.266 ( 0.000 -7.533 0.632) 7.560 2.296 ( 0.000 1.996 1.234) 2.346 2.308 ( 0.000 -7.937 -3.495) 8.673 2.389 ( 0.000 -4.270 -6.081) 7.430 2.550 ( 0.000 1.215 7.192) 7.294 2.559 ( 0.000 0.077 4.760) 4.760 2.662 ( 0.000 -2.037 -1.136) 2.333 2.671 ( 0.000 -3.000 0.944) 3.145 2.702 ( 0.000 1.332 1.351) 1.897 2.737 ( 0.000 -1.732 0.344) 1.766 2.860 ( 0.000 -0.950 -4.525) 4.624 2.889 ( 0.000 -4.086 -6.712) 7.858 3.188 ( 0.000 3.459 1.512) 3.775 3.243 ( 0.000 -2.542 -3.244) 4.121 3.435 ( 0.000 8.065 2.649) 8.489 3.489 ( 0.000 6.026 -2.786) 6.639 3.688 ( 0.000 -3.841 5.358) 6.593 3.768 ( 0.000 -8.777 -2.122) 9.030 3.933 ( 0.000 10.982 4.814) 11.991 4.043 ( 0.000 8.293 -4.103) 9.252 4.130 ( 0.000 -3.866 3.452) 5.183 4.250 ( 0.000 -7.383 -6.080) 9.564 4.370 ( 0.000 1.262 0.441) 1.337 4.387 ( 0.000 0.130 -1.317) 1.323 4.439 ( 0.000 -2.647 0.036) 2.647 4.451 ( 0.000 -4.427 -1.131) 4.569 4.955 ( 0.000 3.644 6.243) 7.229 5.005 ( 0.000 -1.037 3.310) 3.469 5.227 ( 0.000 1.116 0.633) 1.283 5.247 ( 0.000 -1.169 -1.812) 2.157 5.261 ( 0.000 3.863 -0.101) 3.864 5.335 ( 0.000 -2.897 -5.169) 5.925 5.453 ( 0.000 1.518 1.148) 1.903 5.478 ( 0.000 -1.008 -1.428) 1.748 5.569 ( 0.000 4.278 1.778) 4.633 5.615 ( 0.000 0.412 -2.118) 2.158 5.626 ( 0.000 4.436 1.214) 4.600 5.648 ( 0.000 5.343 -0.860) 5.412 5.661 ( 0.000 0.928 1.081) 1.425 5.697 ( 0.000 1.453 -1.687) 2.226 6.189 ( 0.000 -1.490 4.789) 5.015 6.264 ( 0.000 -8.728 -2.643) 9.120 11.614 ( 0.000 1.757 1.245) 2.153 11.640 ( 0.000 0.173 -0.772) 0.791 11.681 ( 0.000 -1.529 -0.071) 1.531 11.701 ( 0.000 -2.565 -1.574) 3.010 12.064 ( 0.000 4.308 2.610) 5.036 12.098 ( 0.000 1.903 0.084) 1.905 12.188 ( 0.000 1.502 0.991) 1.799 12.234 ( 0.000 -2.171 -2.742) 3.497 15.777 ( 0.000 1.169 -0.477) 1.263 15.777 ( 0.000 1.245 -0.619) 1.390 15.922 ( 0.000 -1.213 -0.173) 1.226 15.926 ( 0.000 -1.457 -0.604) 1.577 16.086 ( 0.000 3.323 1.147) 3.516 16.112 ( 0.000 2.804 -1.360) 3.116 16.178 ( 0.000 -1.448 2.017) 2.483 16.217 ( 0.000 -2.963 -1.924) 3.533 16.291 ( 0.000 -1.527 0.118) 1.531 16.293 ( 0.000 -1.300 -0.169) 1.311 16.517 ( 0.000 1.534 1.293) 2.006 16.519 ( 0.000 1.362 1.048) 1.719 26.585 ( 0.000 -0.172 -0.000) 0.172 26.587 ( 0.000 -0.339 -0.164) 0.377 26.623 ( 0.000 0.118 0.312) 0.333 26.626 ( 0.000 -0.169 0.036) 0.173 28.799 ( 0.000 0.274 0.519) 0.587 28.827 ( 0.000 -2.584 -2.198) 3.392 29.041 ( 0.000 -0.765 2.122) 2.255 29.051 ( 0.000 -1.668 1.019) 1.954 29.280 ( 0.000 1.782 0.823) 1.963 29.301 ( 0.000 0.156 -1.316) 1.326 29.605 ( 0.000 -0.161 2.958) 2.963 29.662 ( 0.000 -5.803 -2.416) 6.286 29.731 ( 0.000 2.609 0.587) 2.674 29.750 ( 0.000 0.559 -0.935) 1.089 31.231 ( 0.000 3.450 1.228) 3.662 31.270 ( 0.000 -0.401 -2.547) 2.578 ======================= Grid point 155 (58/60) ======================= q-point: ( 0.17 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 5.064 2.206 1.287) 5.671 1.655 ( 5.543 -1.993 -2.861) 6.549 2.007 ( 1.346 11.489 0.261) 11.571 2.022 ( -0.940 10.060 0.465) 10.114 2.141 ( 0.944 6.428 0.889) 6.557 2.183 ( 3.597 3.515 3.241) 5.982 2.264 ( -1.785 2.575 -1.337) 3.407 2.298 ( 1.181 -4.764 0.184) 4.911 2.347 ( 3.216 -7.476 -2.600) 8.543 2.381 ( 1.733 -4.840 -5.336) 7.409 2.552 ( 0.174 1.895 4.045) 4.470 2.581 ( 0.563 -0.080 2.591) 2.652 2.646 ( -0.340 -1.845 1.588) 2.458 2.688 ( 0.792 -4.723 -0.935) 4.879 2.782 ( 6.666 0.700 2.373) 7.111 2.808 ( 5.222 -1.476 3.678) 6.556 2.890 ( 2.951 0.694 -6.054) 6.770 2.919 ( 2.517 -1.978 -5.746) 6.577 3.201 ( 0.309 2.752 2.439) 3.691 3.245 ( -0.453 -1.881 -1.573) 2.494 3.435 ( 0.165 8.999 2.335) 9.298 3.497 ( 0.980 6.751 -3.428) 7.635 3.661 ( -1.673 -5.251 3.546) 6.554 3.725 ( -3.057 -8.020 -2.508) 8.942 3.941 ( 0.686 11.317 4.460) 12.184 4.036 ( -0.312 8.751 -3.642) 9.484 4.158 ( 2.056 -4.300 3.034) 5.650 4.251 ( 0.130 -6.310 -4.575) 7.795 4.366 ( -0.655 2.372 0.459) 2.503 4.387 ( -0.387 1.285 -1.706) 2.170 4.446 ( 0.556 -4.847 -0.156) 4.881 4.459 ( 0.833 -6.183 -1.468) 6.410 4.880 ( -4.708 1.815 3.419) 6.095 4.914 ( -5.912 -1.616 0.926) 6.198 5.198 ( -5.107 3.551 0.831) 6.275 5.233 ( -2.902 0.874 -1.804) 3.527 5.298 ( 3.066 -0.625 1.014) 3.289 5.330 ( 2.075 -2.805 -1.800) 3.926 5.471 ( 0.427 1.777 1.522) 2.378 5.494 ( 0.593 -0.518 -0.728) 1.072 5.563 ( -0.096 3.052 1.035) 3.224 5.585 ( -0.777 1.427 -1.097) 1.961 5.659 ( 1.178 2.703 -0.183) 2.954 5.663 ( 0.180 2.744 -0.087) 2.751 5.696 ( 3.760 3.513 0.587) 5.180 5.724 ( 2.903 1.662 -1.572) 3.696 6.153 ( -3.285 -0.466 4.776) 5.815 6.228 ( -3.329 -7.707 -2.681) 8.813 11.637 ( 2.000 1.390 1.018) 2.640 11.658 ( 1.622 -0.042 -0.711) 1.772 11.707 ( 2.163 -1.518 0.077) 2.644 11.722 ( 1.809 -2.390 -1.161) 3.214 12.067 ( 0.283 4.284 2.397) 4.917 12.103 ( 0.355 1.930 -0.270) 1.981 12.167 ( -1.744 1.435 0.907) 2.433 12.212 ( -1.956 -1.871 -2.601) 3.754 15.783 ( 0.736 1.359 -0.257) 1.567 15.788 ( 0.924 0.906 -0.688) 1.466 15.915 ( -0.606 -1.086 -0.009) 1.244 15.919 ( -0.619 -1.288 -0.307) 1.461 16.062 ( -2.097 3.381 1.358) 4.204 16.086 ( -2.119 3.113 -0.911) 3.875 16.151 ( -2.459 -2.212 2.203) 3.974 16.189 ( -2.743 -3.950 -1.475) 5.030 16.312 ( 2.143 0.087 -0.239) 2.158 16.319 ( 2.043 -0.721 -0.900) 2.346 16.504 ( -1.028 1.109 0.878) 1.749 16.506 ( -1.068 0.840 0.700) 1.528 26.589 ( 0.303 -0.143 0.011) 0.335 26.591 ( 0.311 -0.317 -0.164) 0.474 26.622 ( -0.110 0.096 0.282) 0.317 26.625 ( -0.125 -0.169 0.023) 0.211 28.818 ( 1.753 0.145 0.755) 1.914 28.844 ( 1.525 -2.484 -1.737) 3.393 29.022 ( -1.387 -0.590 2.070) 2.560 29.034 ( -1.359 -1.684 0.908) 2.347 29.299 ( 1.873 1.833 0.012) 2.621 29.317 ( 1.591 0.455 -1.808) 2.451 29.604 ( -0.268 -0.962 2.499) 2.692 29.642 ( -1.164 -4.505 -1.153) 4.794 29.851 ( 10.317 2.850 1.119) 10.762 29.882 ( 10.720 -0.554 -1.785) 10.882 31.116 ( -10.367 3.523 1.350) 11.032 31.153 ( -10.459 -0.174 -2.278) 10.706 ======================= Grid point 156 (59/60) ======================= q-point: ( 0.33 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 6.747 1.952 2.212) 7.363 1.781 ( 5.798 -1.615 -1.203) 6.138 1.979 ( -3.007 6.139 2.370) 7.234 1.999 ( -3.042 5.071 1.594) 6.124 2.169 ( 1.685 6.610 2.353) 7.216 2.229 ( 0.280 2.206 0.278) 2.241 2.280 ( 2.278 1.011 -5.145) 5.717 2.289 ( -0.397 -1.164 -3.093) 3.329 2.467 ( 7.032 -2.102 0.841) 7.387 2.492 ( 6.837 -2.394 -1.907) 7.491 2.561 ( 1.329 1.976 1.499) 2.814 2.595 ( 1.537 1.994 -1.198) 2.788 2.632 ( -0.805 -4.112 2.911) 5.102 2.692 ( -0.030 -7.152 -2.171) 7.474 2.850 ( -2.367 1.992 2.349) 3.884 2.885 ( -0.684 -1.386 -1.176) 1.942 3.001 ( 6.442 2.893 0.330) 7.070 3.016 ( 6.823 1.853 -0.698) 7.105 3.172 ( -2.085 1.553 2.889) 3.887 3.202 ( -3.101 -1.264 0.092) 3.350 3.473 ( 3.874 8.240 2.135) 9.353 3.540 ( 2.819 4.269 -3.679) 6.301 3.642 ( -0.779 -3.236 -0.334) 3.345 3.667 ( -2.547 -4.280 -2.453) 5.552 3.968 ( 2.065 11.080 2.986) 11.660 4.035 ( 0.170 10.212 -3.355) 10.750 4.184 ( 0.007 -6.035 1.857) 6.314 4.234 ( -2.071 -5.105 -2.664) 6.119 4.353 ( -0.152 2.631 1.034) 2.831 4.374 ( -0.579 2.337 -0.928) 2.581 4.460 ( 0.649 -7.709 -0.753) 7.773 4.476 ( 0.470 -8.289 -2.497) 8.669 4.834 ( 1.357 -0.543 0.194) 1.474 4.836 ( -0.258 -0.762 0.312) 0.863 5.064 ( -7.181 2.414 1.661) 7.756 5.107 ( -7.677 -1.578 -2.364) 8.186 5.360 ( 2.721 1.269 1.944) 3.577 5.394 ( 2.904 -1.774 -0.811) 3.499 5.458 ( -1.353 1.813 1.641) 2.795 5.479 ( -1.536 -0.011 0.129) 1.542 5.575 ( 1.175 1.984 0.884) 2.469 5.590 ( 0.906 0.130 -0.666) 1.132 5.653 ( -1.120 2.048 -0.283) 2.351 5.658 ( -1.174 1.360 -0.884) 2.002 5.797 ( 5.623 3.979 1.753) 7.108 5.830 ( 6.489 0.674 -1.320) 6.656 6.056 ( -5.555 1.728 4.389) 7.287 6.126 ( -6.059 -5.074 -2.500) 8.289 11.689 ( 2.622 0.795 0.705) 2.829 11.703 ( 2.380 -0.206 -0.614) 2.467 11.752 ( 1.490 -1.713 0.549) 2.336 11.762 ( 1.389 -2.353 -0.503) 2.778 12.075 ( 0.496 3.977 1.501) 4.280 12.107 ( -0.179 2.881 -1.329) 3.178 12.128 ( -1.467 0.517 1.061) 1.883 12.162 ( -2.441 -0.863 -1.888) 3.204 15.811 ( 1.845 1.598 0.176) 2.447 15.818 ( 1.823 1.023 -0.439) 2.136 15.900 ( -0.766 -0.838 0.480) 1.233 15.905 ( -0.655 -1.223 0.188) 1.400 16.011 ( -2.283 3.449 1.145) 4.292 16.031 ( -2.777 3.413 -0.658) 4.449 16.090 ( -2.604 -3.650 1.745) 4.811 16.116 ( -3.544 -4.227 -0.697) 5.560 16.364 ( 2.387 1.824 -0.368) 3.027 16.371 ( 2.332 1.285 -1.110) 2.885 16.480 ( -1.133 -0.544 0.006) 1.257 16.481 ( -1.096 -0.706 -0.045) 1.305 26.597 ( 0.482 -0.062 0.048) 0.488 26.599 ( 0.486 -0.245 -0.143) 0.563 26.618 ( -0.320 0.025 0.204) 0.380 26.620 ( -0.336 -0.195 -0.023) 0.389 28.869 ( 2.866 -0.114 1.236) 3.123 28.888 ( 2.487 -2.032 -0.592) 3.266 28.987 ( -2.057 -0.437 1.935) 2.857 28.998 ( -2.069 -1.532 0.821) 2.702 29.362 ( 3.921 2.420 -0.893) 4.694 29.376 ( 3.865 1.474 -2.282) 4.724 29.582 ( -1.938 -2.862 0.866) 3.563 29.606 ( -2.478 -4.920 -1.498) 5.709 30.128 ( 14.925 3.399 2.007) 15.439 30.164 ( 15.045 -0.291 -1.493) 15.121 30.825 ( -15.947 3.567 1.788) 16.439 30.861 ( -15.933 -0.034 -1.743) 16.028 ======================= Grid point 157 (60/60) ======================= q-point: (-0.50 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -3.600 3.035 2.686) 5.420 1.877 ( 3.600 3.035 2.686) 5.420 1.906 ( -2.965 0.463 0.548) 3.051 1.906 ( 2.965 0.463 0.548) 3.051 2.212 ( -1.916 5.530 1.102) 5.955 2.212 ( 1.916 5.530 1.102) 5.955 2.295 ( -0.700 -1.417 -4.140) 4.431 2.295 ( 0.700 -1.417 -4.140) 4.431 2.561 ( -1.825 -0.368 0.784) 2.020 2.561 ( 1.825 -0.368 0.784) 2.020 2.597 ( -1.268 -1.579 -0.713) 2.147 2.597 ( 1.268 -1.579 -0.713) 2.147 2.717 ( -6.605 2.425 0.454) 7.051 2.717 ( 6.605 2.425 0.454) 7.051 2.776 ( -6.206 -2.970 -1.479) 7.037 2.776 ( 6.206 -2.970 -1.479) 7.037 3.100 ( -0.907 3.675 2.913) 4.776 3.100 ( 0.907 3.675 2.913) 4.776 3.153 ( -1.145 -1.067 1.131) 1.931 3.153 ( 1.145 -1.067 1.131) 1.931 3.574 ( -4.584 3.466 0.063) 5.747 3.574 ( 4.584 3.466 0.063) 5.747 3.610 ( -2.924 0.393 -3.053) 4.246 3.610 ( 2.924 0.393 -3.053) 4.246 4.022 ( -2.102 10.730 -0.719) 10.958 4.022 ( 2.102 10.730 -0.719) 10.958 4.189 ( -1.343 -5.990 -0.910) 6.206 4.189 ( 1.343 -5.990 -0.910) 6.206 4.359 ( -0.678 2.131 0.687) 2.340 4.359 ( 0.678 2.131 0.687) 2.340 4.473 ( -0.560 -9.181 -1.864) 9.385 4.473 ( 0.560 -9.181 -1.864) 9.385 4.906 ( -4.607 1.681 0.977) 5.001 4.906 ( 4.607 1.681 0.977) 5.001 4.942 ( -5.635 -2.141 -1.267) 6.160 4.942 ( 5.635 -2.141 -1.267) 6.160 5.416 ( -2.427 1.666 1.591) 3.346 5.416 ( 2.427 1.666 1.591) 3.346 5.444 ( -1.838 -1.133 -0.202) 2.168 5.444 ( 1.838 -1.133 -0.202) 2.168 5.606 ( -0.867 2.296 -0.218) 2.464 5.606 ( 0.867 2.296 -0.218) 2.464 5.629 ( -0.530 -0.174 -0.140) 0.575 5.629 ( 0.530 -0.174 -0.140) 0.575 5.926 ( -6.047 3.605 3.260) 7.758 5.926 ( 6.047 3.605 3.260) 7.758 5.982 ( -7.006 -2.041 -1.898) 7.540 5.982 ( 7.006 -2.041 -1.898) 7.540 11.732 ( -0.636 0.789 0.282) 1.052 11.732 ( 0.636 0.789 0.282) 1.052 11.767 ( -0.552 -2.798 0.041) 2.852 11.767 ( 0.552 -2.798 0.041) 2.852 12.091 ( -0.939 3.411 -0.170) 3.542 12.091 ( 0.939 3.411 -0.170) 3.542 12.123 ( -0.885 0.099 -0.444) 0.995 12.123 ( 0.885 0.099 -0.444) 0.995 15.844 ( -0.371 2.512 0.209) 2.548 15.844 ( 0.371 2.512 0.209) 2.548 15.890 ( -0.362 -1.994 0.661) 2.132 15.890 ( 0.362 -1.994 0.661) 2.132 15.988 ( -0.636 3.397 0.025) 3.457 15.988 ( 0.636 3.397 0.025) 3.457 16.066 ( -0.690 -4.266 0.376) 4.337 16.066 ( 0.690 -4.266 0.376) 4.337 16.398 ( -0.270 3.763 -0.427) 3.797 16.398 ( 0.270 3.763 -0.427) 3.797 16.465 ( -0.098 -2.777 -0.626) 2.848 16.465 ( 0.098 -2.777 -0.626) 2.848 26.607 ( -0.243 0.104 0.070) 0.273 26.607 ( 0.243 0.104 0.070) 0.273 26.612 ( -0.250 -0.331 -0.043) 0.417 26.612 ( 0.250 -0.331 -0.043) 0.417 28.932 ( -2.667 -0.272 1.600) 3.122 28.932 ( 2.667 -0.272 1.600) 3.122 28.946 ( -2.476 -1.616 0.474) 2.995 28.946 ( 2.476 -1.616 0.474) 2.995 29.434 ( -0.809 4.787 -1.261) 5.016 29.434 ( 0.809 4.787 -1.261) 5.016 29.551 ( -1.044 -6.992 -1.522) 7.232 29.551 ( 1.044 -6.992 -1.522) 7.232 30.455 ( -9.406 5.089 1.224) 10.764 30.455 ( 9.406 5.089 1.224) 10.764 30.521 ( -9.393 -1.486 -0.394) 9.518 30.521 ( 9.393 -1.486 -0.394) 9.518 =================== 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 3/22680 10.0 237.866 251.100 160.859 0.000 0.000 0.000 3/22680 20.0 37.136 34.174 26.301 0.000 0.000 0.000 3/22680 30.0 15.520 14.635 11.027 0.000 0.000 0.000 3/22680 40.0 9.095 8.706 6.462 0.000 0.000 0.000 3/22680 50.0 6.318 6.116 4.485 0.000 0.000 0.000 3/22680 60.0 4.842 4.730 3.438 0.000 0.000 0.000 3/22680 70.0 3.945 3.882 2.804 0.000 0.000 0.000 3/22680 80.0 3.344 3.311 2.381 0.000 0.000 0.000 3/22680 90.0 2.913 2.899 2.079 0.000 0.000 0.000 3/22680 100.0 2.587 2.586 1.850 0.000 0.000 0.000 3/22680 110.0 2.332 2.341 1.671 0.000 0.000 0.000 3/22680 120.0 2.126 2.141 1.526 0.000 0.000 0.000 3/22680 130.0 1.956 1.976 1.405 0.000 0.000 0.000 3/22680 140.0 1.813 1.837 1.304 0.000 0.000 0.000 3/22680 150.0 1.691 1.717 1.217 0.000 0.000 0.000 3/22680 160.0 1.587 1.614 1.141 0.000 0.000 0.000 3/22680 170.0 1.496 1.524 1.075 0.000 0.000 0.000 3/22680 180.0 1.417 1.444 1.017 0.000 0.000 0.000 3/22680 190.0 1.348 1.373 0.966 0.000 0.000 0.000 3/22680 200.0 1.286 1.310 0.920 0.000 0.000 0.000 3/22680 210.0 1.232 1.253 0.878 0.000 0.000 0.000 3/22680 220.0 1.184 1.201 0.841 0.000 0.000 0.000 3/22680 230.0 1.140 1.154 0.807 0.000 0.000 0.000 3/22680 240.0 1.101 1.112 0.776 0.000 0.000 0.000 3/22680 250.0 1.066 1.072 0.747 0.000 0.000 0.000 3/22680 260.0 1.034 1.036 0.721 0.000 0.000 0.000 3/22680 270.0 1.005 1.003 0.697 0.000 0.000 0.000 3/22680 280.0 0.979 0.972 0.675 0.000 0.000 0.000 3/22680 290.0 0.954 0.944 0.654 0.000 0.000 0.000 3/22680 300.0 0.931 0.917 0.635 0.000 0.000 0.000 3/22680 310.0 0.910 0.892 0.617 0.000 0.000 0.000 3/22680 320.0 0.891 0.868 0.600 0.000 0.000 0.000 3/22680 330.0 0.872 0.846 0.585 0.000 0.000 0.000 3/22680 340.0 0.855 0.825 0.570 0.000 0.000 0.000 3/22680 350.0 0.839 0.806 0.556 0.000 0.000 0.000 3/22680 360.0 0.823 0.787 0.542 0.000 0.000 0.000 3/22680 370.0 0.809 0.769 0.530 0.000 0.000 0.000 3/22680 380.0 0.795 0.753 0.518 0.000 0.000 0.000 3/22680 390.0 0.781 0.736 0.506 0.000 0.000 0.000 3/22680 400.0 0.769 0.721 0.496 0.000 0.000 0.000 3/22680 410.0 0.756 0.706 0.485 0.000 0.000 0.000 3/22680 420.0 0.745 0.692 0.475 0.000 0.000 0.000 3/22680 430.0 0.733 0.679 0.466 0.000 0.000 0.000 3/22680 440.0 0.722 0.666 0.457 0.000 0.000 0.000 3/22680 450.0 0.712 0.654 0.448 0.000 0.000 0.000 3/22680 460.0 0.701 0.642 0.440 0.000 0.000 0.000 3/22680 470.0 0.691 0.630 0.432 0.000 0.000 0.000 3/22680 480.0 0.682 0.619 0.424 0.000 0.000 0.000 3/22680 490.0 0.672 0.609 0.417 0.000 0.000 0.000 3/22680 500.0 0.663 0.598 0.409 0.000 0.000 0.000 3/22680 510.0 0.654 0.588 0.403 0.000 0.000 0.000 3/22680 520.0 0.645 0.579 0.396 0.000 0.000 0.000 3/22680 530.0 0.637 0.569 0.389 0.000 0.000 0.000 3/22680 540.0 0.629 0.560 0.383 0.000 0.000 0.000 3/22680 550.0 0.621 0.552 0.377 0.000 0.000 0.000 3/22680 560.0 0.613 0.543 0.371 0.000 0.000 0.000 3/22680 570.0 0.605 0.535 0.365 0.000 0.000 0.000 3/22680 580.0 0.598 0.527 0.360 0.000 0.000 0.000 3/22680 590.0 0.590 0.519 0.355 0.000 0.000 0.000 3/22680 600.0 0.583 0.512 0.349 0.000 0.000 0.000 3/22680 610.0 0.576 0.505 0.344 0.000 0.000 0.000 3/22680 620.0 0.569 0.497 0.339 0.000 0.000 0.000 3/22680 630.0 0.563 0.491 0.335 0.000 0.000 0.000 3/22680 640.0 0.556 0.484 0.330 0.000 0.000 0.000 3/22680 650.0 0.550 0.477 0.326 0.000 0.000 0.000 3/22680 660.0 0.543 0.471 0.321 0.000 0.000 0.000 3/22680 670.0 0.537 0.465 0.317 0.000 0.000 0.000 3/22680 680.0 0.531 0.459 0.313 0.000 0.000 0.000 3/22680 690.0 0.525 0.453 0.309 0.000 0.000 0.000 3/22680 700.0 0.519 0.447 0.305 0.000 0.000 0.000 3/22680 710.0 0.514 0.442 0.301 0.000 0.000 0.000 3/22680 720.0 0.508 0.436 0.297 0.000 0.000 0.000 3/22680 730.0 0.503 0.431 0.293 0.000 0.000 0.000 3/22680 740.0 0.497 0.425 0.290 0.000 0.000 0.000 3/22680 750.0 0.492 0.420 0.286 0.000 0.000 0.000 3/22680 760.0 0.487 0.415 0.283 0.000 0.000 0.000 3/22680 770.0 0.482 0.411 0.280 0.000 0.000 0.000 3/22680 780.0 0.477 0.406 0.276 0.000 0.000 0.000 3/22680 790.0 0.472 0.401 0.273 0.000 0.000 0.000 3/22680 800.0 0.467 0.397 0.270 0.000 0.000 0.000 3/22680 810.0 0.462 0.392 0.267 0.000 0.000 0.000 3/22680 820.0 0.458 0.388 0.264 0.000 0.000 0.000 3/22680 830.0 0.453 0.384 0.261 0.000 0.000 0.000 3/22680 840.0 0.449 0.379 0.258 0.000 0.000 0.000 3/22680 850.0 0.444 0.375 0.255 0.000 0.000 0.000 3/22680 860.0 0.440 0.371 0.253 0.000 0.000 0.000 3/22680 870.0 0.436 0.367 0.250 0.000 0.000 0.000 3/22680 880.0 0.432 0.364 0.247 0.000 0.000 0.000 3/22680 890.0 0.428 0.360 0.245 0.000 0.000 0.000 3/22680 900.0 0.424 0.356 0.242 0.000 0.000 0.000 3/22680 910.0 0.420 0.353 0.240 0.000 0.000 0.000 3/22680 920.0 0.416 0.349 0.237 0.000 0.000 0.000 3/22680 930.0 0.412 0.346 0.235 0.000 0.000 0.000 3/22680 940.0 0.408 0.342 0.233 0.000 0.000 0.000 3/22680 950.0 0.405 0.339 0.230 0.000 0.000 0.000 3/22680 960.0 0.401 0.336 0.228 0.000 0.000 0.000 3/22680 970.0 0.397 0.332 0.226 0.000 0.000 0.000 3/22680 980.0 0.394 0.329 0.224 0.000 0.000 0.000 3/22680 990.0 0.391 0.326 0.222 0.000 0.000 0.000 3/22680 1000.0 0.387 0.323 0.220 0.000 0.000 0.000 3/22680 Thermal conductivity related properties were written into "kappa-m695.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:55:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|