----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:58:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.031898510000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.926309849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.857708439999999 Atomic positions (fractional): *1 Cs 0.75000000000000 0.50000000000000 0.51313895988670 132.905 2 Cs 0.25000000000000 0.50000000000000 0.48686104011330 132.905 *3 Nb 0.35814019158324 0.00000000000000 0.87732150631210 92.906 *4 Nb 0.00000000000000 0.78469331148159 0.00000000000000 92.906 5 Nb 0.00000000000000 0.21530668851841 0.00000000000000 92.906 6 Nb 0.14185980841676 0.00000000000000 0.87732150631210 92.906 7 Nb 0.64185980841676 0.00000000000000 0.12267849368790 92.906 8 Nb 0.50000000000000 0.21530668851841 0.00000000000000 92.906 9 Nb 0.50000000000000 0.78469331148159 0.00000000000000 92.906 10 Nb 0.85814019158324 0.00000000000000 0.12267849368790 92.906 *11 Cl 0.08443144378752 0.50000000000000 0.13147812889069 35.453 *12 Cl 0.07705777067097 0.25203582987076 0.68753925814903 35.453 *13 Cl 0.25000000000000 0.76575301994675 0.01131310604115 35.453 *14 Cl 0.91381713721683 0.00000000000000 0.79294861244418 35.453 15 Cl 0.08618286278317 0.00000000000000 0.20705138755582 35.453 16 Cl 0.91556855621248 0.50000000000000 0.86852187110931 35.453 17 Cl 0.75000000000000 0.76575301994675 0.98868689395885 35.453 18 Cl 0.58618286278317 0.00000000000000 0.79294861244418 35.453 19 Cl 0.07705777067097 0.74796417012924 0.68753925814903 35.453 *20 Cl 0.25000000000000 0.00000000000000 0.59668902573909 35.453 21 Cl 0.41381713721683 0.00000000000000 0.20705138755582 35.453 22 Cl 0.75000000000000 0.00000000000000 0.40331097426091 35.453 23 Cl 0.75000000000000 0.23424698005325 0.98868689395885 35.453 24 Cl 0.42294222932903 0.74796417012924 0.68753925814903 35.453 25 Cl 0.57705777067097 0.74796417012924 0.31246074185097 35.453 26 Cl 0.92294222932903 0.25203582987076 0.31246074185097 35.453 27 Cl 0.92294222932903 0.74796417012924 0.31246074185097 35.453 28 Cl 0.42294222932903 0.25203582987076 0.68753925814903 35.453 29 Cl 0.41556855621248 0.50000000000000 0.13147812889069 35.453 30 Cl 0.57705777067097 0.25203582987076 0.31246074185097 35.453 31 Cl 0.25000000000000 0.23424698005325 0.01131310604115 35.453 32 Cl 0.58443144378752 0.50000000000000 0.86852187110931 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 16.031898510000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.926309849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.857708439999999 Atomic positions (fractional): *1 Cs 0.75000000000000 0.50000000000000 0.51313895988670 132.905 > 1 2 Cs 0.25000000000000 0.50000000000000 0.48686104011330 132.905 > 2 *3 Nb 0.35814019158324 0.00000000000000 0.87732150631210 92.906 > 3 *4 Nb 0.00000000000000 0.78469331148159 0.00000000000000 92.906 > 4 5 Nb 0.00000000000000 0.21530668851841 0.00000000000000 92.906 > 5 6 Nb 0.14185980841676 0.00000000000000 0.87732150631210 92.906 > 6 7 Nb 0.64185980841676 0.00000000000000 0.12267849368790 92.906 > 7 8 Nb 0.50000000000000 0.21530668851841 0.00000000000000 92.906 > 8 9 Nb 0.50000000000000 0.78469331148159 0.00000000000000 92.906 > 9 10 Nb 0.85814019158324 0.00000000000000 0.12267849368790 92.906 > 10 *11 Cl 0.08443144378752 0.50000000000000 0.13147812889069 35.453 > 11 *12 Cl 0.07705777067097 0.25203582987076 0.68753925814903 35.453 > 12 *13 Cl 0.25000000000000 0.76575301994675 0.01131310604115 35.453 > 13 *14 Cl 0.91381713721683 0.00000000000000 0.79294861244418 35.453 > 14 15 Cl 0.08618286278317 0.00000000000000 0.20705138755582 35.453 > 15 16 Cl 0.91556855621248 0.50000000000000 0.86852187110931 35.453 > 16 17 Cl 0.75000000000000 0.76575301994675 0.98868689395885 35.453 > 17 18 Cl 0.58618286278317 0.00000000000000 0.79294861244418 35.453 > 18 19 Cl 0.07705777067097 0.74796417012924 0.68753925814903 35.453 > 19 *20 Cl 0.25000000000000 0.00000000000000 0.59668902573909 35.453 > 20 21 Cl 0.41381713721683 0.00000000000000 0.20705138755582 35.453 > 21 22 Cl 0.75000000000000 0.00000000000000 0.40331097426091 35.453 > 22 23 Cl 0.75000000000000 0.23424698005325 0.98868689395885 35.453 > 23 24 Cl 0.42294222932903 0.74796417012924 0.68753925814903 35.453 > 24 25 Cl 0.57705777067097 0.74796417012924 0.31246074185097 35.453 > 25 26 Cl 0.92294222932903 0.25203582987076 0.31246074185097 35.453 > 26 27 Cl 0.92294222932903 0.74796417012924 0.31246074185097 35.453 > 27 28 Cl 0.42294222932903 0.25203582987076 0.68753925814903 35.453 > 28 29 Cl 0.41556855621248 0.50000000000000 0.13147812889069 35.453 > 29 30 Cl 0.57705777067097 0.25203582987076 0.31246074185097 35.453 > 30 31 Cl 0.25000000000000 0.23424698005325 0.01131310604115 35.453 > 31 32 Cl 0.58443144378752 0.50000000000000 0.86852187110931 35.453 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.031898510000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.852619699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.715416879999998 Atomic positions (fractional): *1 Cs 0.75000000000000 0.25000000000000 0.25656947994335 132.905 > 1 2 Cs 0.75000000000000 0.75000000000000 0.25656947994335 132.905 > 1 3 Cs 0.75000000000000 0.25000000000000 0.75656947994335 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.75656947994335 132.905 > 1 5 Cs 0.25000000000000 0.25000000000000 0.24343052005665 132.905 > 2 6 Cs 0.25000000000000 0.75000000000000 0.24343052005665 132.905 > 2 7 Cs 0.25000000000000 0.25000000000000 0.74343052005665 132.905 > 2 8 Cs 0.25000000000000 0.75000000000000 0.74343052005665 132.905 > 2 *9 Nb 0.35814019158324 0.00000000000000 0.43866075315605 92.906 > 3 10 Nb 0.35814019158324 0.50000000000000 0.43866075315605 92.906 > 3 11 Nb 0.35814019158324 0.00000000000000 0.93866075315605 92.906 > 3 12 Nb 0.35814019158324 0.50000000000000 0.93866075315605 92.906 > 3 *13 Nb 0.00000000000000 0.39234665574080 0.00000000000000 92.906 > 4 14 Nb 0.00000000000000 0.89234665574080 0.00000000000000 92.906 > 4 15 Nb 0.00000000000000 0.39234665574080 0.50000000000000 92.906 > 4 16 Nb 0.00000000000000 0.89234665574080 0.50000000000000 92.906 > 4 17 Nb 0.00000000000000 0.10765334425920 0.00000000000000 92.906 > 5 18 Nb 0.00000000000000 0.60765334425920 0.00000000000000 92.906 > 5 19 Nb 0.00000000000000 0.10765334425920 0.50000000000000 92.906 > 5 20 Nb 0.00000000000000 0.60765334425920 0.50000000000000 92.906 > 5 21 Nb 0.14185980841676 0.00000000000000 0.43866075315605 92.906 > 6 22 Nb 0.14185980841676 0.50000000000000 0.43866075315605 92.906 > 6 23 Nb 0.14185980841676 0.00000000000000 0.93866075315605 92.906 > 6 24 Nb 0.14185980841676 0.50000000000000 0.93866075315605 92.906 > 6 25 Nb 0.64185980841676 0.00000000000000 0.06133924684395 92.906 > 7 26 Nb 0.64185980841676 0.50000000000000 0.06133924684395 92.906 > 7 27 Nb 0.64185980841676 0.00000000000000 0.56133924684395 92.906 > 7 28 Nb 0.64185980841676 0.50000000000000 0.56133924684395 92.906 > 7 29 Nb 0.50000000000000 0.10765334425920 0.00000000000000 92.906 > 8 30 Nb 0.50000000000000 0.60765334425920 0.00000000000000 92.906 > 8 31 Nb 0.50000000000000 0.10765334425920 0.50000000000000 92.906 > 8 32 Nb 0.50000000000000 0.60765334425920 0.50000000000000 92.906 > 8 33 Nb 0.50000000000000 0.39234665574080 0.00000000000000 92.906 > 9 34 Nb 0.50000000000000 0.89234665574080 0.00000000000000 92.906 > 9 35 Nb 0.50000000000000 0.39234665574080 0.50000000000000 92.906 > 9 36 Nb 0.50000000000000 0.89234665574080 0.50000000000000 92.906 > 9 37 Nb 0.85814019158324 0.00000000000000 0.06133924684395 92.906 > 10 38 Nb 0.85814019158324 0.50000000000000 0.06133924684395 92.906 > 10 39 Nb 0.85814019158324 0.00000000000000 0.56133924684395 92.906 > 10 40 Nb 0.85814019158324 0.50000000000000 0.56133924684395 92.906 > 10 *41 Cl 0.08443144378752 0.25000000000000 0.06573906444535 35.453 > 11 42 Cl 0.08443144378752 0.75000000000000 0.06573906444535 35.453 > 11 43 Cl 0.08443144378752 0.25000000000000 0.56573906444535 35.453 > 11 44 Cl 0.08443144378752 0.75000000000000 0.56573906444535 35.453 > 11 *45 Cl 0.07705777067097 0.12601791493538 0.34376962907451 35.453 > 12 46 Cl 0.07705777067097 0.62601791493538 0.34376962907451 35.453 > 12 47 Cl 0.07705777067097 0.12601791493538 0.84376962907451 35.453 > 12 48 Cl 0.07705777067097 0.62601791493538 0.84376962907451 35.453 > 12 *49 Cl 0.25000000000000 0.38287650997337 0.00565655302057 35.453 > 13 50 Cl 0.25000000000000 0.88287650997337 0.00565655302057 35.453 > 13 51 Cl 0.25000000000000 0.38287650997337 0.50565655302057 35.453 > 13 52 Cl 0.25000000000000 0.88287650997337 0.50565655302057 35.453 > 13 *53 Cl 0.91381713721683 0.00000000000000 0.39647430622209 35.453 > 14 54 Cl 0.91381713721683 0.50000000000000 0.39647430622209 35.453 > 14 55 Cl 0.91381713721683 0.00000000000000 0.89647430622209 35.453 > 14 56 Cl 0.91381713721683 0.50000000000000 0.89647430622209 35.453 > 14 57 Cl 0.08618286278317 0.00000000000000 0.10352569377791 35.453 > 15 58 Cl 0.08618286278317 0.50000000000000 0.10352569377791 35.453 > 15 59 Cl 0.08618286278317 0.00000000000000 0.60352569377791 35.453 > 15 60 Cl 0.08618286278317 0.50000000000000 0.60352569377791 35.453 > 15 61 Cl 0.91556855621248 0.25000000000000 0.43426093555465 35.453 > 16 62 Cl 0.91556855621248 0.75000000000000 0.43426093555465 35.453 > 16 63 Cl 0.91556855621248 0.25000000000000 0.93426093555465 35.453 > 16 64 Cl 0.91556855621248 0.75000000000000 0.93426093555465 35.453 > 16 65 Cl 0.75000000000000 0.38287650997337 0.49434344697943 35.453 > 17 66 Cl 0.75000000000000 0.88287650997337 0.49434344697943 35.453 > 17 67 Cl 0.75000000000000 0.38287650997337 0.99434344697943 35.453 > 17 68 Cl 0.75000000000000 0.88287650997337 0.99434344697943 35.453 > 17 69 Cl 0.58618286278317 0.00000000000000 0.39647430622209 35.453 > 18 70 Cl 0.58618286278317 0.50000000000000 0.39647430622209 35.453 > 18 71 Cl 0.58618286278317 0.00000000000000 0.89647430622209 35.453 > 18 72 Cl 0.58618286278317 0.50000000000000 0.89647430622209 35.453 > 18 73 Cl 0.07705777067097 0.37398208506462 0.34376962907451 35.453 > 19 74 Cl 0.07705777067097 0.87398208506462 0.34376962907451 35.453 > 19 75 Cl 0.07705777067097 0.37398208506462 0.84376962907451 35.453 > 19 76 Cl 0.07705777067097 0.87398208506462 0.84376962907451 35.453 > 19 *77 Cl 0.25000000000000 0.00000000000000 0.29834451286954 35.453 > 20 78 Cl 0.25000000000000 0.50000000000000 0.29834451286954 35.453 > 20 79 Cl 0.25000000000000 0.00000000000000 0.79834451286954 35.453 > 20 80 Cl 0.25000000000000 0.50000000000000 0.79834451286954 35.453 > 20 81 Cl 0.41381713721683 0.00000000000000 0.10352569377791 35.453 > 21 82 Cl 0.41381713721683 0.50000000000000 0.10352569377791 35.453 > 21 83 Cl 0.41381713721683 0.00000000000000 0.60352569377791 35.453 > 21 84 Cl 0.41381713721683 0.50000000000000 0.60352569377791 35.453 > 21 85 Cl 0.75000000000000 0.00000000000000 0.20165548713046 35.453 > 22 86 Cl 0.75000000000000 0.50000000000000 0.20165548713046 35.453 > 22 87 Cl 0.75000000000000 0.00000000000000 0.70165548713046 35.453 > 22 88 Cl 0.75000000000000 0.50000000000000 0.70165548713046 35.453 > 22 89 Cl 0.75000000000000 0.11712349002663 0.49434344697943 35.453 > 23 90 Cl 0.75000000000000 0.61712349002663 0.49434344697943 35.453 > 23 91 Cl 0.75000000000000 0.11712349002663 0.99434344697943 35.453 > 23 92 Cl 0.75000000000000 0.61712349002663 0.99434344697943 35.453 > 23 93 Cl 0.42294222932903 0.37398208506462 0.34376962907451 35.453 > 24 94 Cl 0.42294222932903 0.87398208506462 0.34376962907451 35.453 > 24 95 Cl 0.42294222932903 0.37398208506462 0.84376962907451 35.453 > 24 96 Cl 0.42294222932903 0.87398208506462 0.84376962907451 35.453 > 24 97 Cl 0.57705777067097 0.37398208506462 0.15623037092549 35.453 > 25 98 Cl 0.57705777067097 0.87398208506462 0.15623037092549 35.453 > 25 99 Cl 0.57705777067097 0.37398208506462 0.65623037092549 35.453 > 25 100 Cl 0.57705777067097 0.87398208506462 0.65623037092549 35.453 > 25 101 Cl 0.92294222932903 0.12601791493538 0.15623037092549 35.453 > 26 102 Cl 0.92294222932903 0.62601791493538 0.15623037092549 35.453 > 26 103 Cl 0.92294222932903 0.12601791493538 0.65623037092549 35.453 > 26 104 Cl 0.92294222932903 0.62601791493538 0.65623037092549 35.453 > 26 105 Cl 0.92294222932903 0.37398208506462 0.15623037092549 35.453 > 27 106 Cl 0.92294222932903 0.87398208506462 0.15623037092549 35.453 > 27 107 Cl 0.92294222932903 0.37398208506462 0.65623037092549 35.453 > 27 108 Cl 0.92294222932903 0.87398208506462 0.65623037092549 35.453 > 27 109 Cl 0.42294222932903 0.12601791493538 0.34376962907451 35.453 > 28 110 Cl 0.42294222932903 0.62601791493538 0.34376962907451 35.453 > 28 111 Cl 0.42294222932903 0.12601791493538 0.84376962907451 35.453 > 28 112 Cl 0.42294222932903 0.62601791493538 0.84376962907451 35.453 > 28 113 Cl 0.41556855621248 0.25000000000000 0.06573906444535 35.453 > 29 114 Cl 0.41556855621248 0.75000000000000 0.06573906444535 35.453 > 29 115 Cl 0.41556855621248 0.25000000000000 0.56573906444535 35.453 > 29 116 Cl 0.41556855621248 0.75000000000000 0.56573906444535 35.453 > 29 117 Cl 0.57705777067097 0.12601791493538 0.15623037092549 35.453 > 30 118 Cl 0.57705777067097 0.62601791493538 0.15623037092549 35.453 > 30 119 Cl 0.57705777067097 0.12601791493538 0.65623037092549 35.453 > 30 120 Cl 0.57705777067097 0.62601791493538 0.65623037092549 35.453 > 30 121 Cl 0.25000000000000 0.11712349002663 0.00565655302057 35.453 > 31 122 Cl 0.25000000000000 0.61712349002663 0.00565655302057 35.453 > 31 123 Cl 0.25000000000000 0.11712349002663 0.50565655302057 35.453 > 31 124 Cl 0.25000000000000 0.61712349002663 0.50565655302057 35.453 > 31 125 Cl 0.58443144378752 0.25000000000000 0.43426093555465 35.453 > 32 126 Cl 0.58443144378752 0.75000000000000 0.43426093555465 35.453 > 32 127 Cl 0.58443144378752 0.25000000000000 0.93426093555465 35.453 > 32 128 Cl 0.58443144378752 0.75000000000000 0.93426093555465 35.453 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9889591 0.0000000 0.0000000 0.0000000 5.0409878 0.0000000 0.0000000 0.0000000 3.9970602 -------------------------- Born effective charges -------------------------- 1 Cs 1.6537890 0.0000000 0.0000000 0.0000000 1.5879516 0.0000000 0.0000000 0.0000000 1.5991045 2 Cs 1.6537890 0.0000000 0.0000000 0.0000000 1.5879516 0.0000000 0.0000000 0.0000000 1.5991045 3 Nb 4.3472525 0.0000000 0.5906710 0.0000000 1.5771298 0.0000000 0.0072378 0.0000000 1.5541468 4 Nb -0.5449768 0.0000000 0.0381548 0.0000000 2.5428065 0.0000000 0.5787362 0.0000000 0.9914248 5 Nb -0.5449768 0.0000000 0.0381548 0.0000000 2.5428065 0.0000000 0.5787362 0.0000000 0.9914248 6 Nb 4.3472525 0.0000000 -0.5906710 0.0000000 1.5771298 0.0000000 -0.0072378 0.0000000 1.5541468 7 Nb 4.3472525 0.0000000 0.5906710 0.0000000 1.5771298 0.0000000 0.0072378 0.0000000 1.5541468 8 Nb -0.5449768 0.0000000 -0.0381548 0.0000000 2.5428065 0.0000000 -0.5787362 0.0000000 0.9914248 9 Nb -0.5449768 0.0000000 -0.0381548 0.0000000 2.5428065 0.0000000 -0.5787362 0.0000000 0.9914248 10 Nb 4.3472525 0.0000000 -0.5906710 0.0000000 1.5771298 0.0000000 -0.0072378 0.0000000 1.5541468 11 Cl -0.5911833 0.0000000 -0.4168169 0.0000000 -2.1890926 0.0000000 -0.4213944 0.0000000 -0.4552006 12 Cl -0.3010552 -0.1464105 0.6289434 0.1206659 -0.6480816 0.4203555 -0.0284844 0.5130624 -0.8150102 13 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 0.3866927 0.0000000 0.1398228 -0.3634656 14 Cl -0.3596331 0.0000000 0.0119618 0.0000000 -0.3180365 0.0000000 -0.0869269 0.0000000 -0.4275925 15 Cl -0.3596331 0.0000000 0.0119618 0.0000000 -0.3180365 0.0000000 -0.0869269 0.0000000 -0.4275925 16 Cl -0.5911833 0.0000000 -0.4168169 0.0000000 -2.1890926 0.0000000 -0.4213944 0.0000000 -0.4552006 17 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 -0.3866927 0.0000000 -0.1398228 -0.3634656 18 Cl -0.3596331 0.0000000 -0.0119618 0.0000000 -0.3180365 0.0000000 0.0869269 0.0000000 -0.4275925 19 Cl -0.3010552 0.1464105 0.6289434 -0.1206659 -0.6480816 -0.4203555 -0.0284844 -0.5130624 -0.8150102 20 Cl -1.8358299 0.0000000 0.0000000 0.0000000 -0.3692357 0.0000000 0.0000000 0.0000000 -0.9376892 21 Cl -0.3596331 0.0000000 -0.0119618 0.0000000 -0.3180365 0.0000000 0.0869269 0.0000000 -0.4275925 22 Cl -1.8358299 0.0000000 0.0000000 0.0000000 -0.3692357 0.0000000 0.0000000 0.0000000 -0.9376892 23 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 0.3866927 0.0000000 0.1398228 -0.3634656 24 Cl -0.3010552 -0.1464105 -0.6289434 0.1206659 -0.6480816 -0.4203555 0.0284844 -0.5130624 -0.8150102 25 Cl -0.3010552 0.1464105 -0.6289434 -0.1206659 -0.6480816 0.4203555 0.0284844 0.5130624 -0.8150102 26 Cl -0.3010552 0.1464105 0.6289434 -0.1206659 -0.6480816 -0.4203555 -0.0284844 -0.5130624 -0.8150102 27 Cl -0.3010552 -0.1464105 0.6289434 0.1206659 -0.6480816 0.4203555 -0.0284844 0.5130624 -0.8150102 28 Cl -0.3010552 0.1464105 -0.6289434 -0.1206659 -0.6480816 0.4203555 0.0284844 0.5130624 -0.8150102 29 Cl -0.5911833 0.0000000 0.4168169 0.0000000 -2.1890926 0.0000000 0.4213944 0.0000000 -0.4552006 30 Cl -0.3010552 -0.1464105 -0.6289434 0.1206659 -0.6480816 -0.4203555 0.0284844 -0.5130624 -0.8150102 31 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 -0.3866927 0.0000000 -0.1398228 -0.3634656 32 Cl -0.5911833 0.0000000 0.4168169 0.0000000 -2.1890926 0.0000000 0.4213944 0.0000000 -0.4552006 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2552 Number of blocks in projector: 2552 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: 552 Use submatrix version of eigh solver. (1) Block: 552 / 552 (2) Block: 250 / 552 (2) 240 eigenvectors found. (2) Block: 500 / 552 (2) 240 eigenvectors found. (2) Block: 552 / 552 (2) 48 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 542 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 376 Use standard eigh solver. Tree of FC basis block matrices: - (2552, 2512), data: False |-- (376, 368), data: True |-- (376, 368), data: True |-- (376, 368), data: True |-- (408, 406), data: True |-- (464, 460), data: True |-- (552, 542), data: False |-- (552, 542), data: False |-- (552, 14), data: (552, 24) @ (24, 14) |-- (52, 48), data: True |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.755 Solver_block: 200 / 480 - Time: 0.674 Solver_block: 300 / 480 - Time: 0.672 Solver_block: 400 / 480 - Time: 0.679 Solver_block: 480 / 480 - Time: 0.566 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.521 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xz) 0.00000000 (xz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2552 Number of blocks in projector: 2552 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: 552 Use submatrix version of eigh solver. (1) Block: 552 / 552 (2) Block: 250 / 552 (2) 240 eigenvectors found. (2) Block: 500 / 552 (2) 240 eigenvectors found. (2) Block: 552 / 552 (2) 48 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 542 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 376 Use standard eigh solver. Tree of FC basis block matrices: - (2552, 2512), data: False |-- (376, 368), data: True |-- (376, 368), data: True |-- (376, 368), data: True |-- (408, 406), data: True |-- (464, 460), data: True |-- (552, 542), data: False |-- (552, 542), data: False |-- (552, 14), data: (552, 24) @ (24, 14) |-- (52, 48), data: True |-- (250, 240), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xz) 0.00000000 (xz) 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 19:59:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:59:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.031898510000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.926309849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.857708439999999 Atomic positions (fractional): 1 Cs 0.75000000000000 0.50000000000000 0.51313895988670 132.905 2 Cs 0.25000000000000 0.50000000000000 0.48686104011330 132.905 3 Nb 0.35814019158324 0.00000000000000 0.87732150631210 92.906 4 Nb 0.00000000000000 0.78469331148159 0.00000000000000 92.906 5 Nb 0.00000000000000 0.21530668851841 0.00000000000000 92.906 6 Nb 0.14185980841676 0.00000000000000 0.87732150631210 92.906 7 Nb 0.64185980841676 0.00000000000000 0.12267849368790 92.906 8 Nb 0.50000000000000 0.21530668851841 0.00000000000000 92.906 9 Nb 0.50000000000000 0.78469331148159 0.00000000000000 92.906 10 Nb 0.85814019158324 0.00000000000000 0.12267849368790 92.906 11 Cl 0.08443144378752 0.50000000000000 0.13147812889069 35.453 12 Cl 0.07705777067097 0.25203582987076 0.68753925814903 35.453 13 Cl 0.25000000000000 0.76575301994675 0.01131310604115 35.453 14 Cl 0.91381713721683 0.00000000000000 0.79294861244418 35.453 15 Cl 0.08618286278317 0.00000000000000 0.20705138755582 35.453 16 Cl 0.91556855621248 0.50000000000000 0.86852187110931 35.453 17 Cl 0.75000000000000 0.76575301994675 0.98868689395885 35.453 18 Cl 0.58618286278317 0.00000000000000 0.79294861244418 35.453 19 Cl 0.07705777067097 0.74796417012924 0.68753925814903 35.453 20 Cl 0.25000000000000 0.00000000000000 0.59668902573909 35.453 21 Cl 0.41381713721683 0.00000000000000 0.20705138755582 35.453 22 Cl 0.75000000000000 0.00000000000000 0.40331097426091 35.453 23 Cl 0.75000000000000 0.23424698005325 0.98868689395885 35.453 24 Cl 0.42294222932903 0.74796417012924 0.68753925814903 35.453 25 Cl 0.57705777067097 0.74796417012924 0.31246074185097 35.453 26 Cl 0.92294222932903 0.25203582987076 0.31246074185097 35.453 27 Cl 0.92294222932903 0.74796417012924 0.31246074185097 35.453 28 Cl 0.42294222932903 0.25203582987076 0.68753925814903 35.453 29 Cl 0.41556855621248 0.50000000000000 0.13147812889069 35.453 30 Cl 0.57705777067097 0.25203582987076 0.31246074185097 35.453 31 Cl 0.25000000000000 0.23424698005325 0.01131310604115 35.453 32 Cl 0.58443144378752 0.50000000000000 0.86852187110931 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.031898510000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.852619699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.715416879999998 Atomic positions (fractional): 1 Cs 0.75000000000000 0.25000000000000 0.25656947994335 132.905 > 1 2 Cs 0.75000000000000 0.75000000000000 0.25656947994335 132.905 > 1 3 Cs 0.75000000000000 0.25000000000000 0.75656947994335 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.75656947994335 132.905 > 1 5 Cs 0.25000000000000 0.25000000000000 0.24343052005665 132.905 > 5 6 Cs 0.25000000000000 0.75000000000000 0.24343052005665 132.905 > 5 7 Cs 0.25000000000000 0.25000000000000 0.74343052005665 132.905 > 5 8 Cs 0.25000000000000 0.75000000000000 0.74343052005665 132.905 > 5 9 Nb 0.35814019158324 0.00000000000000 0.43866075315605 92.906 > 9 10 Nb 0.35814019158324 0.50000000000000 0.43866075315605 92.906 > 9 11 Nb 0.35814019158324 0.00000000000000 0.93866075315605 92.906 > 9 12 Nb 0.35814019158324 0.50000000000000 0.93866075315605 92.906 > 9 13 Nb 0.00000000000000 0.39234665574080 0.00000000000000 92.906 > 13 14 Nb 0.00000000000000 0.89234665574080 0.00000000000000 92.906 > 13 15 Nb 0.00000000000000 0.39234665574080 0.50000000000000 92.906 > 13 16 Nb 0.00000000000000 0.89234665574080 0.50000000000000 92.906 > 13 17 Nb 0.00000000000000 0.10765334425920 0.00000000000000 92.906 > 17 18 Nb 0.00000000000000 0.60765334425920 0.00000000000000 92.906 > 17 19 Nb 0.00000000000000 0.10765334425920 0.50000000000000 92.906 > 17 20 Nb 0.00000000000000 0.60765334425920 0.50000000000000 92.906 > 17 21 Nb 0.14185980841676 0.00000000000000 0.43866075315605 92.906 > 21 22 Nb 0.14185980841676 0.50000000000000 0.43866075315605 92.906 > 21 23 Nb 0.14185980841676 0.00000000000000 0.93866075315605 92.906 > 21 24 Nb 0.14185980841676 0.50000000000000 0.93866075315605 92.906 > 21 25 Nb 0.64185980841676 0.00000000000000 0.06133924684395 92.906 > 25 26 Nb 0.64185980841676 0.50000000000000 0.06133924684395 92.906 > 25 27 Nb 0.64185980841676 0.00000000000000 0.56133924684395 92.906 > 25 28 Nb 0.64185980841676 0.50000000000000 0.56133924684395 92.906 > 25 29 Nb 0.50000000000000 0.10765334425920 0.00000000000000 92.906 > 29 30 Nb 0.50000000000000 0.60765334425920 0.00000000000000 92.906 > 29 31 Nb 0.50000000000000 0.10765334425920 0.50000000000000 92.906 > 29 32 Nb 0.50000000000000 0.60765334425920 0.50000000000000 92.906 > 29 33 Nb 0.50000000000000 0.39234665574080 0.00000000000000 92.906 > 33 34 Nb 0.50000000000000 0.89234665574080 0.00000000000000 92.906 > 33 35 Nb 0.50000000000000 0.39234665574080 0.50000000000000 92.906 > 33 36 Nb 0.50000000000000 0.89234665574080 0.50000000000000 92.906 > 33 37 Nb 0.85814019158324 0.00000000000000 0.06133924684395 92.906 > 37 38 Nb 0.85814019158324 0.50000000000000 0.06133924684395 92.906 > 37 39 Nb 0.85814019158324 0.00000000000000 0.56133924684395 92.906 > 37 40 Nb 0.85814019158324 0.50000000000000 0.56133924684395 92.906 > 37 41 Cl 0.08443144378752 0.25000000000000 0.06573906444535 35.453 > 41 42 Cl 0.08443144378752 0.75000000000000 0.06573906444535 35.453 > 41 43 Cl 0.08443144378752 0.25000000000000 0.56573906444535 35.453 > 41 44 Cl 0.08443144378752 0.75000000000000 0.56573906444535 35.453 > 41 45 Cl 0.07705777067097 0.12601791493538 0.34376962907451 35.453 > 45 46 Cl 0.07705777067097 0.62601791493538 0.34376962907451 35.453 > 45 47 Cl 0.07705777067097 0.12601791493538 0.84376962907451 35.453 > 45 48 Cl 0.07705777067097 0.62601791493538 0.84376962907451 35.453 > 45 49 Cl 0.25000000000000 0.38287650997337 0.00565655302057 35.453 > 49 50 Cl 0.25000000000000 0.88287650997337 0.00565655302057 35.453 > 49 51 Cl 0.25000000000000 0.38287650997337 0.50565655302057 35.453 > 49 52 Cl 0.25000000000000 0.88287650997337 0.50565655302057 35.453 > 49 53 Cl 0.91381713721683 0.00000000000000 0.39647430622209 35.453 > 53 54 Cl 0.91381713721683 0.50000000000000 0.39647430622209 35.453 > 53 55 Cl 0.91381713721683 0.00000000000000 0.89647430622209 35.453 > 53 56 Cl 0.91381713721683 0.50000000000000 0.89647430622209 35.453 > 53 57 Cl 0.08618286278317 0.00000000000000 0.10352569377791 35.453 > 57 58 Cl 0.08618286278317 0.50000000000000 0.10352569377791 35.453 > 57 59 Cl 0.08618286278317 0.00000000000000 0.60352569377791 35.453 > 57 60 Cl 0.08618286278317 0.50000000000000 0.60352569377791 35.453 > 57 61 Cl 0.91556855621248 0.25000000000000 0.43426093555465 35.453 > 61 62 Cl 0.91556855621248 0.75000000000000 0.43426093555465 35.453 > 61 63 Cl 0.91556855621248 0.25000000000000 0.93426093555465 35.453 > 61 64 Cl 0.91556855621248 0.75000000000000 0.93426093555465 35.453 > 61 65 Cl 0.75000000000000 0.38287650997337 0.49434344697943 35.453 > 65 66 Cl 0.75000000000000 0.88287650997337 0.49434344697943 35.453 > 65 67 Cl 0.75000000000000 0.38287650997337 0.99434344697943 35.453 > 65 68 Cl 0.75000000000000 0.88287650997337 0.99434344697943 35.453 > 65 69 Cl 0.58618286278317 0.00000000000000 0.39647430622209 35.453 > 69 70 Cl 0.58618286278317 0.50000000000000 0.39647430622209 35.453 > 69 71 Cl 0.58618286278317 0.00000000000000 0.89647430622209 35.453 > 69 72 Cl 0.58618286278317 0.50000000000000 0.89647430622209 35.453 > 69 73 Cl 0.07705777067097 0.37398208506462 0.34376962907451 35.453 > 73 74 Cl 0.07705777067097 0.87398208506462 0.34376962907451 35.453 > 73 75 Cl 0.07705777067097 0.37398208506462 0.84376962907451 35.453 > 73 76 Cl 0.07705777067097 0.87398208506462 0.84376962907451 35.453 > 73 77 Cl 0.25000000000000 0.00000000000000 0.29834451286954 35.453 > 77 78 Cl 0.25000000000000 0.50000000000000 0.29834451286954 35.453 > 77 79 Cl 0.25000000000000 0.00000000000000 0.79834451286954 35.453 > 77 80 Cl 0.25000000000000 0.50000000000000 0.79834451286954 35.453 > 77 81 Cl 0.41381713721683 0.00000000000000 0.10352569377791 35.453 > 81 82 Cl 0.41381713721683 0.50000000000000 0.10352569377791 35.453 > 81 83 Cl 0.41381713721683 0.00000000000000 0.60352569377791 35.453 > 81 84 Cl 0.41381713721683 0.50000000000000 0.60352569377791 35.453 > 81 85 Cl 0.75000000000000 0.00000000000000 0.20165548713046 35.453 > 85 86 Cl 0.75000000000000 0.50000000000000 0.20165548713046 35.453 > 85 87 Cl 0.75000000000000 0.00000000000000 0.70165548713046 35.453 > 85 88 Cl 0.75000000000000 0.50000000000000 0.70165548713046 35.453 > 85 89 Cl 0.75000000000000 0.11712349002663 0.49434344697943 35.453 > 89 90 Cl 0.75000000000000 0.61712349002663 0.49434344697943 35.453 > 89 91 Cl 0.75000000000000 0.11712349002663 0.99434344697943 35.453 > 89 92 Cl 0.75000000000000 0.61712349002663 0.99434344697943 35.453 > 89 93 Cl 0.42294222932903 0.37398208506462 0.34376962907451 35.453 > 93 94 Cl 0.42294222932903 0.87398208506462 0.34376962907451 35.453 > 93 95 Cl 0.42294222932903 0.37398208506462 0.84376962907451 35.453 > 93 96 Cl 0.42294222932903 0.87398208506462 0.84376962907451 35.453 > 93 97 Cl 0.57705777067097 0.37398208506462 0.15623037092549 35.453 > 97 98 Cl 0.57705777067097 0.87398208506462 0.15623037092549 35.453 > 97 99 Cl 0.57705777067097 0.37398208506462 0.65623037092549 35.453 > 97 100 Cl 0.57705777067097 0.87398208506462 0.65623037092549 35.453 > 97 101 Cl 0.92294222932903 0.12601791493538 0.15623037092549 35.453 > 101 102 Cl 0.92294222932903 0.62601791493538 0.15623037092549 35.453 > 101 103 Cl 0.92294222932903 0.12601791493538 0.65623037092549 35.453 > 101 104 Cl 0.92294222932903 0.62601791493538 0.65623037092549 35.453 > 101 105 Cl 0.92294222932903 0.37398208506462 0.15623037092549 35.453 > 105 106 Cl 0.92294222932903 0.87398208506462 0.15623037092549 35.453 > 105 107 Cl 0.92294222932903 0.37398208506462 0.65623037092549 35.453 > 105 108 Cl 0.92294222932903 0.87398208506462 0.65623037092549 35.453 > 105 109 Cl 0.42294222932903 0.12601791493538 0.34376962907451 35.453 > 109 110 Cl 0.42294222932903 0.62601791493538 0.34376962907451 35.453 > 109 111 Cl 0.42294222932903 0.12601791493538 0.84376962907451 35.453 > 109 112 Cl 0.42294222932903 0.62601791493538 0.84376962907451 35.453 > 109 113 Cl 0.41556855621248 0.25000000000000 0.06573906444535 35.453 > 113 114 Cl 0.41556855621248 0.75000000000000 0.06573906444535 35.453 > 113 115 Cl 0.41556855621248 0.25000000000000 0.56573906444535 35.453 > 113 116 Cl 0.41556855621248 0.75000000000000 0.56573906444535 35.453 > 113 117 Cl 0.57705777067097 0.12601791493538 0.15623037092549 35.453 > 117 118 Cl 0.57705777067097 0.62601791493538 0.15623037092549 35.453 > 117 119 Cl 0.57705777067097 0.12601791493538 0.65623037092549 35.453 > 117 120 Cl 0.57705777067097 0.62601791493538 0.65623037092549 35.453 > 117 121 Cl 0.25000000000000 0.11712349002663 0.00565655302057 35.453 > 121 122 Cl 0.25000000000000 0.61712349002663 0.00565655302057 35.453 > 121 123 Cl 0.25000000000000 0.11712349002663 0.50565655302057 35.453 > 121 124 Cl 0.25000000000000 0.61712349002663 0.50565655302057 35.453 > 121 125 Cl 0.58443144378752 0.25000000000000 0.43426093555465 35.453 > 125 126 Cl 0.58443144378752 0.75000000000000 0.43426093555465 35.453 > 125 127 Cl 0.58443144378752 0.25000000000000 0.93426093555465 35.453 > 125 128 Cl 0.58443144378752 0.75000000000000 0.93426093555465 35.453 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9889591 0.0000000 0.0000000 0.0000000 5.0409878 0.0000000 0.0000000 0.0000000 3.9970602 -------------------------- Born effective charges -------------------------- 1 Cs 1.6537890 0.0000000 0.0000000 0.0000000 1.5879516 0.0000000 0.0000000 0.0000000 1.5991045 2 Cs 1.6537890 0.0000000 0.0000000 0.0000000 1.5879516 0.0000000 0.0000000 0.0000000 1.5991045 3 Nb 4.3472525 0.0000000 0.5906710 0.0000000 1.5771298 0.0000000 0.0072378 0.0000000 1.5541468 4 Nb -0.5449768 0.0000000 0.0381548 0.0000000 2.5428065 0.0000000 0.5787362 0.0000000 0.9914248 5 Nb -0.5449768 0.0000000 0.0381548 0.0000000 2.5428065 0.0000000 0.5787362 0.0000000 0.9914248 6 Nb 4.3472525 0.0000000 -0.5906710 0.0000000 1.5771298 0.0000000 -0.0072378 0.0000000 1.5541468 7 Nb 4.3472525 0.0000000 0.5906710 0.0000000 1.5771298 0.0000000 0.0072378 0.0000000 1.5541468 8 Nb -0.5449768 0.0000000 -0.0381548 0.0000000 2.5428065 0.0000000 -0.5787362 0.0000000 0.9914248 9 Nb -0.5449768 0.0000000 -0.0381548 0.0000000 2.5428065 0.0000000 -0.5787362 0.0000000 0.9914248 10 Nb 4.3472525 0.0000000 -0.5906710 0.0000000 1.5771298 0.0000000 -0.0072378 0.0000000 1.5541468 11 Cl -0.5911833 0.0000000 -0.4168169 0.0000000 -2.1890926 0.0000000 -0.4213944 0.0000000 -0.4552006 12 Cl -0.3010552 -0.1464105 0.6289434 0.1206659 -0.6480816 0.4203555 -0.0284844 0.5130624 -0.8150102 13 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 0.3866927 0.0000000 0.1398228 -0.3634656 14 Cl -0.3596331 0.0000000 0.0119618 0.0000000 -0.3180365 0.0000000 -0.0869269 0.0000000 -0.4275925 15 Cl -0.3596331 0.0000000 0.0119618 0.0000000 -0.3180365 0.0000000 -0.0869269 0.0000000 -0.4275925 16 Cl -0.5911833 0.0000000 -0.4168169 0.0000000 -2.1890926 0.0000000 -0.4213944 0.0000000 -0.4552006 17 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 -0.3866927 0.0000000 -0.1398228 -0.3634656 18 Cl -0.3596331 0.0000000 -0.0119618 0.0000000 -0.3180365 0.0000000 0.0869269 0.0000000 -0.4275925 19 Cl -0.3010552 0.1464105 0.6289434 -0.1206659 -0.6480816 -0.4203555 -0.0284844 -0.5130624 -0.8150102 20 Cl -1.8358299 0.0000000 0.0000000 0.0000000 -0.3692357 0.0000000 0.0000000 0.0000000 -0.9376892 21 Cl -0.3596331 0.0000000 -0.0119618 0.0000000 -0.3180365 0.0000000 0.0869269 0.0000000 -0.4275925 22 Cl -1.8358299 0.0000000 0.0000000 0.0000000 -0.3692357 0.0000000 0.0000000 0.0000000 -0.9376892 23 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 0.3866927 0.0000000 0.1398228 -0.3634656 24 Cl -0.3010552 -0.1464105 -0.6289434 0.1206659 -0.6480816 -0.4203555 0.0284844 -0.5130624 -0.8150102 25 Cl -0.3010552 0.1464105 -0.6289434 -0.1206659 -0.6480816 0.4203555 0.0284844 0.5130624 -0.8150102 26 Cl -0.3010552 0.1464105 0.6289434 -0.1206659 -0.6480816 -0.4203555 -0.0284844 -0.5130624 -0.8150102 27 Cl -0.3010552 -0.1464105 0.6289434 0.1206659 -0.6480816 0.4203555 -0.0284844 0.5130624 -0.8150102 28 Cl -0.3010552 0.1464105 -0.6289434 -0.1206659 -0.6480816 0.4203555 0.0284844 0.5130624 -0.8150102 29 Cl -0.5911833 0.0000000 0.4168169 0.0000000 -2.1890926 0.0000000 0.4213944 0.0000000 -0.4552006 30 Cl -0.3010552 -0.1464105 -0.6289434 0.1206659 -0.6480816 -0.4203555 0.0284844 -0.5130624 -0.8150102 31 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 -0.3866927 0.0000000 -0.1398228 -0.3634656 32 Cl -0.5911833 0.0000000 0.4168169 0.0000000 -2.1890926 0.0000000 0.4213944 0.0000000 -0.4552006 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, 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: 0.00000130 (zzz) 0.00000130 (zzz) 0.00000130 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zx) 0.00000001 (zx) 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 19:59:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:59:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.031898510000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.926309849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.857708439999999 Atomic positions (fractional): 1 Cs 0.75000000000000 0.50000000000000 0.51313895988670 132.905 2 Cs 0.25000000000000 0.50000000000000 0.48686104011330 132.905 3 Nb 0.35814019158324 0.00000000000000 0.87732150631210 92.906 4 Nb 0.00000000000000 0.78469331148159 0.00000000000000 92.906 5 Nb 0.00000000000000 0.21530668851841 0.00000000000000 92.906 6 Nb 0.14185980841676 0.00000000000000 0.87732150631210 92.906 7 Nb 0.64185980841676 0.00000000000000 0.12267849368790 92.906 8 Nb 0.50000000000000 0.21530668851841 0.00000000000000 92.906 9 Nb 0.50000000000000 0.78469331148159 0.00000000000000 92.906 10 Nb 0.85814019158324 0.00000000000000 0.12267849368790 92.906 11 Cl 0.08443144378752 0.50000000000000 0.13147812889069 35.453 12 Cl 0.07705777067097 0.25203582987076 0.68753925814903 35.453 13 Cl 0.25000000000000 0.76575301994675 0.01131310604115 35.453 14 Cl 0.91381713721683 0.00000000000000 0.79294861244418 35.453 15 Cl 0.08618286278317 0.00000000000000 0.20705138755582 35.453 16 Cl 0.91556855621248 0.50000000000000 0.86852187110931 35.453 17 Cl 0.75000000000000 0.76575301994675 0.98868689395885 35.453 18 Cl 0.58618286278317 0.00000000000000 0.79294861244418 35.453 19 Cl 0.07705777067097 0.74796417012924 0.68753925814903 35.453 20 Cl 0.25000000000000 0.00000000000000 0.59668902573909 35.453 21 Cl 0.41381713721683 0.00000000000000 0.20705138755582 35.453 22 Cl 0.75000000000000 0.00000000000000 0.40331097426091 35.453 23 Cl 0.75000000000000 0.23424698005325 0.98868689395885 35.453 24 Cl 0.42294222932903 0.74796417012924 0.68753925814903 35.453 25 Cl 0.57705777067097 0.74796417012924 0.31246074185097 35.453 26 Cl 0.92294222932903 0.25203582987076 0.31246074185097 35.453 27 Cl 0.92294222932903 0.74796417012924 0.31246074185097 35.453 28 Cl 0.42294222932903 0.25203582987076 0.68753925814903 35.453 29 Cl 0.41556855621248 0.50000000000000 0.13147812889069 35.453 30 Cl 0.57705777067097 0.25203582987076 0.31246074185097 35.453 31 Cl 0.25000000000000 0.23424698005325 0.01131310604115 35.453 32 Cl 0.58443144378752 0.50000000000000 0.86852187110931 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.031898510000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.852619699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.715416879999998 Atomic positions (fractional): 1 Cs 0.75000000000000 0.25000000000000 0.25656947994335 132.905 > 1 2 Cs 0.75000000000000 0.75000000000000 0.25656947994335 132.905 > 1 3 Cs 0.75000000000000 0.25000000000000 0.75656947994335 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.75656947994335 132.905 > 1 5 Cs 0.25000000000000 0.25000000000000 0.24343052005665 132.905 > 5 6 Cs 0.25000000000000 0.75000000000000 0.24343052005665 132.905 > 5 7 Cs 0.25000000000000 0.25000000000000 0.74343052005665 132.905 > 5 8 Cs 0.25000000000000 0.75000000000000 0.74343052005665 132.905 > 5 9 Nb 0.35814019158324 0.00000000000000 0.43866075315605 92.906 > 9 10 Nb 0.35814019158324 0.50000000000000 0.43866075315605 92.906 > 9 11 Nb 0.35814019158324 0.00000000000000 0.93866075315605 92.906 > 9 12 Nb 0.35814019158324 0.50000000000000 0.93866075315605 92.906 > 9 13 Nb 0.00000000000000 0.39234665574080 0.00000000000000 92.906 > 13 14 Nb 0.00000000000000 0.89234665574080 0.00000000000000 92.906 > 13 15 Nb 0.00000000000000 0.39234665574080 0.50000000000000 92.906 > 13 16 Nb 0.00000000000000 0.89234665574080 0.50000000000000 92.906 > 13 17 Nb 0.00000000000000 0.10765334425920 0.00000000000000 92.906 > 17 18 Nb 0.00000000000000 0.60765334425920 0.00000000000000 92.906 > 17 19 Nb 0.00000000000000 0.10765334425920 0.50000000000000 92.906 > 17 20 Nb 0.00000000000000 0.60765334425920 0.50000000000000 92.906 > 17 21 Nb 0.14185980841676 0.00000000000000 0.43866075315605 92.906 > 21 22 Nb 0.14185980841676 0.50000000000000 0.43866075315605 92.906 > 21 23 Nb 0.14185980841676 0.00000000000000 0.93866075315605 92.906 > 21 24 Nb 0.14185980841676 0.50000000000000 0.93866075315605 92.906 > 21 25 Nb 0.64185980841676 0.00000000000000 0.06133924684395 92.906 > 25 26 Nb 0.64185980841676 0.50000000000000 0.06133924684395 92.906 > 25 27 Nb 0.64185980841676 0.00000000000000 0.56133924684395 92.906 > 25 28 Nb 0.64185980841676 0.50000000000000 0.56133924684395 92.906 > 25 29 Nb 0.50000000000000 0.10765334425920 0.00000000000000 92.906 > 29 30 Nb 0.50000000000000 0.60765334425920 0.00000000000000 92.906 > 29 31 Nb 0.50000000000000 0.10765334425920 0.50000000000000 92.906 > 29 32 Nb 0.50000000000000 0.60765334425920 0.50000000000000 92.906 > 29 33 Nb 0.50000000000000 0.39234665574080 0.00000000000000 92.906 > 33 34 Nb 0.50000000000000 0.89234665574080 0.00000000000000 92.906 > 33 35 Nb 0.50000000000000 0.39234665574080 0.50000000000000 92.906 > 33 36 Nb 0.50000000000000 0.89234665574080 0.50000000000000 92.906 > 33 37 Nb 0.85814019158324 0.00000000000000 0.06133924684395 92.906 > 37 38 Nb 0.85814019158324 0.50000000000000 0.06133924684395 92.906 > 37 39 Nb 0.85814019158324 0.00000000000000 0.56133924684395 92.906 > 37 40 Nb 0.85814019158324 0.50000000000000 0.56133924684395 92.906 > 37 41 Cl 0.08443144378752 0.25000000000000 0.06573906444535 35.453 > 41 42 Cl 0.08443144378752 0.75000000000000 0.06573906444535 35.453 > 41 43 Cl 0.08443144378752 0.25000000000000 0.56573906444535 35.453 > 41 44 Cl 0.08443144378752 0.75000000000000 0.56573906444535 35.453 > 41 45 Cl 0.07705777067097 0.12601791493538 0.34376962907451 35.453 > 45 46 Cl 0.07705777067097 0.62601791493538 0.34376962907451 35.453 > 45 47 Cl 0.07705777067097 0.12601791493538 0.84376962907451 35.453 > 45 48 Cl 0.07705777067097 0.62601791493538 0.84376962907451 35.453 > 45 49 Cl 0.25000000000000 0.38287650997337 0.00565655302057 35.453 > 49 50 Cl 0.25000000000000 0.88287650997337 0.00565655302057 35.453 > 49 51 Cl 0.25000000000000 0.38287650997337 0.50565655302057 35.453 > 49 52 Cl 0.25000000000000 0.88287650997337 0.50565655302057 35.453 > 49 53 Cl 0.91381713721683 0.00000000000000 0.39647430622209 35.453 > 53 54 Cl 0.91381713721683 0.50000000000000 0.39647430622209 35.453 > 53 55 Cl 0.91381713721683 0.00000000000000 0.89647430622209 35.453 > 53 56 Cl 0.91381713721683 0.50000000000000 0.89647430622209 35.453 > 53 57 Cl 0.08618286278317 0.00000000000000 0.10352569377791 35.453 > 57 58 Cl 0.08618286278317 0.50000000000000 0.10352569377791 35.453 > 57 59 Cl 0.08618286278317 0.00000000000000 0.60352569377791 35.453 > 57 60 Cl 0.08618286278317 0.50000000000000 0.60352569377791 35.453 > 57 61 Cl 0.91556855621248 0.25000000000000 0.43426093555465 35.453 > 61 62 Cl 0.91556855621248 0.75000000000000 0.43426093555465 35.453 > 61 63 Cl 0.91556855621248 0.25000000000000 0.93426093555465 35.453 > 61 64 Cl 0.91556855621248 0.75000000000000 0.93426093555465 35.453 > 61 65 Cl 0.75000000000000 0.38287650997337 0.49434344697943 35.453 > 65 66 Cl 0.75000000000000 0.88287650997337 0.49434344697943 35.453 > 65 67 Cl 0.75000000000000 0.38287650997337 0.99434344697943 35.453 > 65 68 Cl 0.75000000000000 0.88287650997337 0.99434344697943 35.453 > 65 69 Cl 0.58618286278317 0.00000000000000 0.39647430622209 35.453 > 69 70 Cl 0.58618286278317 0.50000000000000 0.39647430622209 35.453 > 69 71 Cl 0.58618286278317 0.00000000000000 0.89647430622209 35.453 > 69 72 Cl 0.58618286278317 0.50000000000000 0.89647430622209 35.453 > 69 73 Cl 0.07705777067097 0.37398208506462 0.34376962907451 35.453 > 73 74 Cl 0.07705777067097 0.87398208506462 0.34376962907451 35.453 > 73 75 Cl 0.07705777067097 0.37398208506462 0.84376962907451 35.453 > 73 76 Cl 0.07705777067097 0.87398208506462 0.84376962907451 35.453 > 73 77 Cl 0.25000000000000 0.00000000000000 0.29834451286954 35.453 > 77 78 Cl 0.25000000000000 0.50000000000000 0.29834451286954 35.453 > 77 79 Cl 0.25000000000000 0.00000000000000 0.79834451286954 35.453 > 77 80 Cl 0.25000000000000 0.50000000000000 0.79834451286954 35.453 > 77 81 Cl 0.41381713721683 0.00000000000000 0.10352569377791 35.453 > 81 82 Cl 0.41381713721683 0.50000000000000 0.10352569377791 35.453 > 81 83 Cl 0.41381713721683 0.00000000000000 0.60352569377791 35.453 > 81 84 Cl 0.41381713721683 0.50000000000000 0.60352569377791 35.453 > 81 85 Cl 0.75000000000000 0.00000000000000 0.20165548713046 35.453 > 85 86 Cl 0.75000000000000 0.50000000000000 0.20165548713046 35.453 > 85 87 Cl 0.75000000000000 0.00000000000000 0.70165548713046 35.453 > 85 88 Cl 0.75000000000000 0.50000000000000 0.70165548713046 35.453 > 85 89 Cl 0.75000000000000 0.11712349002663 0.49434344697943 35.453 > 89 90 Cl 0.75000000000000 0.61712349002663 0.49434344697943 35.453 > 89 91 Cl 0.75000000000000 0.11712349002663 0.99434344697943 35.453 > 89 92 Cl 0.75000000000000 0.61712349002663 0.99434344697943 35.453 > 89 93 Cl 0.42294222932903 0.37398208506462 0.34376962907451 35.453 > 93 94 Cl 0.42294222932903 0.87398208506462 0.34376962907451 35.453 > 93 95 Cl 0.42294222932903 0.37398208506462 0.84376962907451 35.453 > 93 96 Cl 0.42294222932903 0.87398208506462 0.84376962907451 35.453 > 93 97 Cl 0.57705777067097 0.37398208506462 0.15623037092549 35.453 > 97 98 Cl 0.57705777067097 0.87398208506462 0.15623037092549 35.453 > 97 99 Cl 0.57705777067097 0.37398208506462 0.65623037092549 35.453 > 97 100 Cl 0.57705777067097 0.87398208506462 0.65623037092549 35.453 > 97 101 Cl 0.92294222932903 0.12601791493538 0.15623037092549 35.453 > 101 102 Cl 0.92294222932903 0.62601791493538 0.15623037092549 35.453 > 101 103 Cl 0.92294222932903 0.12601791493538 0.65623037092549 35.453 > 101 104 Cl 0.92294222932903 0.62601791493538 0.65623037092549 35.453 > 101 105 Cl 0.92294222932903 0.37398208506462 0.15623037092549 35.453 > 105 106 Cl 0.92294222932903 0.87398208506462 0.15623037092549 35.453 > 105 107 Cl 0.92294222932903 0.37398208506462 0.65623037092549 35.453 > 105 108 Cl 0.92294222932903 0.87398208506462 0.65623037092549 35.453 > 105 109 Cl 0.42294222932903 0.12601791493538 0.34376962907451 35.453 > 109 110 Cl 0.42294222932903 0.62601791493538 0.34376962907451 35.453 > 109 111 Cl 0.42294222932903 0.12601791493538 0.84376962907451 35.453 > 109 112 Cl 0.42294222932903 0.62601791493538 0.84376962907451 35.453 > 109 113 Cl 0.41556855621248 0.25000000000000 0.06573906444535 35.453 > 113 114 Cl 0.41556855621248 0.75000000000000 0.06573906444535 35.453 > 113 115 Cl 0.41556855621248 0.25000000000000 0.56573906444535 35.453 > 113 116 Cl 0.41556855621248 0.75000000000000 0.56573906444535 35.453 > 113 117 Cl 0.57705777067097 0.12601791493538 0.15623037092549 35.453 > 117 118 Cl 0.57705777067097 0.62601791493538 0.15623037092549 35.453 > 117 119 Cl 0.57705777067097 0.12601791493538 0.65623037092549 35.453 > 117 120 Cl 0.57705777067097 0.62601791493538 0.65623037092549 35.453 > 117 121 Cl 0.25000000000000 0.11712349002663 0.00565655302057 35.453 > 121 122 Cl 0.25000000000000 0.61712349002663 0.00565655302057 35.453 > 121 123 Cl 0.25000000000000 0.11712349002663 0.50565655302057 35.453 > 121 124 Cl 0.25000000000000 0.61712349002663 0.50565655302057 35.453 > 121 125 Cl 0.58443144378752 0.25000000000000 0.43426093555465 35.453 > 125 126 Cl 0.58443144378752 0.75000000000000 0.43426093555465 35.453 > 125 127 Cl 0.58443144378752 0.25000000000000 0.93426093555465 35.453 > 125 128 Cl 0.58443144378752 0.75000000000000 0.93426093555465 35.453 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.9889591 0.0000000 0.0000000 0.0000000 5.0409878 0.0000000 0.0000000 0.0000000 3.9970602 -------------------------- Born effective charges -------------------------- 1 Cs 1.6537890 0.0000000 0.0000000 0.0000000 1.5879516 0.0000000 0.0000000 0.0000000 1.5991045 2 Cs 1.6537890 0.0000000 0.0000000 0.0000000 1.5879516 0.0000000 0.0000000 0.0000000 1.5991045 3 Nb 4.3472525 0.0000000 0.5906710 0.0000000 1.5771298 0.0000000 0.0072378 0.0000000 1.5541468 4 Nb -0.5449768 0.0000000 0.0381548 0.0000000 2.5428065 0.0000000 0.5787362 0.0000000 0.9914248 5 Nb -0.5449768 0.0000000 0.0381548 0.0000000 2.5428065 0.0000000 0.5787362 0.0000000 0.9914248 6 Nb 4.3472525 0.0000000 -0.5906710 0.0000000 1.5771298 0.0000000 -0.0072378 0.0000000 1.5541468 7 Nb 4.3472525 0.0000000 0.5906710 0.0000000 1.5771298 0.0000000 0.0072378 0.0000000 1.5541468 8 Nb -0.5449768 0.0000000 -0.0381548 0.0000000 2.5428065 0.0000000 -0.5787362 0.0000000 0.9914248 9 Nb -0.5449768 0.0000000 -0.0381548 0.0000000 2.5428065 0.0000000 -0.5787362 0.0000000 0.9914248 10 Nb 4.3472525 0.0000000 -0.5906710 0.0000000 1.5771298 0.0000000 -0.0072378 0.0000000 1.5541468 11 Cl -0.5911833 0.0000000 -0.4168169 0.0000000 -2.1890926 0.0000000 -0.4213944 0.0000000 -0.4552006 12 Cl -0.3010552 -0.1464105 0.6289434 0.1206659 -0.6480816 0.4203555 -0.0284844 0.5130624 -0.8150102 13 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 0.3866927 0.0000000 0.1398228 -0.3634656 14 Cl -0.3596331 0.0000000 0.0119618 0.0000000 -0.3180365 0.0000000 -0.0869269 0.0000000 -0.4275925 15 Cl -0.3596331 0.0000000 0.0119618 0.0000000 -0.3180365 0.0000000 -0.0869269 0.0000000 -0.4275925 16 Cl -0.5911833 0.0000000 -0.4168169 0.0000000 -2.1890926 0.0000000 -0.4213944 0.0000000 -0.4552006 17 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 -0.3866927 0.0000000 -0.1398228 -0.3634656 18 Cl -0.3596331 0.0000000 -0.0119618 0.0000000 -0.3180365 0.0000000 0.0869269 0.0000000 -0.4275925 19 Cl -0.3010552 0.1464105 0.6289434 -0.1206659 -0.6480816 -0.4203555 -0.0284844 -0.5130624 -0.8150102 20 Cl -1.8358299 0.0000000 0.0000000 0.0000000 -0.3692357 0.0000000 0.0000000 0.0000000 -0.9376892 21 Cl -0.3596331 0.0000000 -0.0119618 0.0000000 -0.3180365 0.0000000 0.0869269 0.0000000 -0.4275925 22 Cl -1.8358299 0.0000000 0.0000000 0.0000000 -0.3692357 0.0000000 0.0000000 0.0000000 -0.9376892 23 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 0.3866927 0.0000000 0.1398228 -0.3634656 24 Cl -0.3010552 -0.1464105 -0.6289434 0.1206659 -0.6480816 -0.4203555 0.0284844 -0.5130624 -0.8150102 25 Cl -0.3010552 0.1464105 -0.6289434 -0.1206659 -0.6480816 0.4203555 0.0284844 0.5130624 -0.8150102 26 Cl -0.3010552 0.1464105 0.6289434 -0.1206659 -0.6480816 -0.4203555 -0.0284844 -0.5130624 -0.8150102 27 Cl -0.3010552 -0.1464105 0.6289434 0.1206659 -0.6480816 0.4203555 -0.0284844 0.5130624 -0.8150102 28 Cl -0.3010552 0.1464105 -0.6289434 -0.1206659 -0.6480816 0.4203555 0.0284844 0.5130624 -0.8150102 29 Cl -0.5911833 0.0000000 0.4168169 0.0000000 -2.1890926 0.0000000 0.4213944 0.0000000 -0.4552006 30 Cl -0.3010552 -0.1464105 -0.6289434 0.1206659 -0.6480816 -0.4203555 0.0284844 -0.5130624 -0.8150102 31 Cl -2.1583286 0.0000000 0.0000000 0.0000000 -0.9260019 -0.3866927 0.0000000 -0.1398228 -0.3634656 32 Cl -0.5911833 0.0000000 0.4168169 0.0000000 -2.1890926 0.0000000 0.4213944 0.0000000 -0.4552006 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000130 (zzz) 0.00000130 (zzz) 0.00000130 (zzz) Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) --------------------------- 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 ... [ 3 7 7 ] 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: 0.45, Number of G-points: 295, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 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 1.008 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 4.952 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 5.055 ( 0.000 0.000 0.000) 0.000 5.098 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.506 ( 0.000 0.000 0.000) 0.000 5.528 ( 0.000 0.000 0.000) 0.000 5.893 ( 0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.120 ( 0.000 0.000 0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 0.000 0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.592 ( 0.000 0.000 0.000) 0.000 6.703 ( 0.000 0.000 0.000) 0.000 6.754 ( 0.000 0.000 0.000) 0.000 6.781 ( 0.000 0.000 0.000) 0.000 6.789 ( 0.000 0.000 0.000) 0.000 6.821 ( 0.000 0.000 0.000) 0.000 7.039 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.260 ( 0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.330 ( 0.000 0.000 0.000) 0.000 7.389 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.426 ( 0.000 0.000 0.000) 0.000 7.509 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 7.844 ( 0.000 0.000 0.000) 0.000 7.867 ( 0.000 0.000 0.000) 0.000 8.016 ( 0.000 0.000 0.000) 0.000 8.038 ( 0.000 0.000 0.000) 0.000 8.121 ( 0.000 0.000 0.000) 0.000 8.168 ( 0.000 0.000 0.000) 0.000 8.191 ( 0.000 0.000 0.000) 0.000 8.260 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.571 ( 0.000 0.000 0.000) 0.000 8.586 ( 0.000 0.000 0.000) 0.000 8.890 ( 0.000 0.000 0.000) 0.000 8.922 ( 0.000 0.000 0.000) 0.000 9.062 ( 0.000 0.000 0.000) 0.000 9.086 ( 0.000 0.000 0.000) 0.000 9.326 ( 0.000 0.000 0.000) 0.000 9.581 ( 0.000 0.000 0.000) 0.000 9.644 ( 0.000 0.000 0.000) 0.000 9.811 ( 0.000 0.000 0.000) 0.000 9.830 ( 0.000 0.000 0.000) 0.000 9.882 ( 0.000 0.000 0.000) 0.000 10.085 ( 0.000 0.000 0.000) 0.000 10.097 ( 0.000 0.000 0.000) 0.000 10.132 ( 0.000 0.000 0.000) 0.000 10.260 ( 0.000 0.000 0.000) 0.000 10.444 ( 0.000 0.000 0.000) 0.000 10.939 ( 0.000 0.000 0.000) 0.000 11.001 ( 0.000 0.000 0.000) 0.000 11.228 ( 0.000 0.000 0.000) 0.000 11.380 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 17.149 0.000 0.000) 17.149 0.515 ( 23.647 0.000 0.000) 23.647 0.680 ( -7.002 0.000 0.000) 7.002 0.933 ( 20.998 0.000 0.000) 20.998 0.943 ( -15.817 0.000 0.000) 15.817 1.075 ( -1.486 0.000 0.000) 1.486 1.079 ( 4.562 0.000 0.000) 4.562 1.322 ( -1.273 0.000 0.000) 1.273 1.329 ( -0.971 0.000 0.000) 0.971 1.424 ( -8.755 0.000 0.000) 8.755 1.677 ( 5.251 0.000 0.000) 5.251 2.001 ( -26.402 0.000 0.000) 26.402 2.009 ( 26.253 0.000 0.000) 26.253 2.327 ( 11.890 0.000 0.000) 11.890 2.463 ( 11.715 0.000 0.000) 11.715 2.558 ( -24.570 0.000 0.000) 24.570 2.568 ( -11.365 0.000 0.000) 11.365 2.787 ( -16.365 0.000 0.000) 16.365 3.190 ( 7.738 0.000 0.000) 7.738 3.203 ( 15.361 0.000 0.000) 15.361 3.335 ( -5.370 0.000 0.000) 5.370 3.444 ( -7.620 0.000 0.000) 7.620 3.824 ( 11.687 0.000 0.000) 11.687 3.917 ( 8.305 0.000 0.000) 8.305 3.938 ( 1.144 0.000 0.000) 1.144 3.985 ( -3.307 0.000 0.000) 3.307 4.106 ( 5.529 0.000 0.000) 5.529 4.160 ( 1.235 0.000 0.000) 1.235 4.175 ( -0.775 0.000 0.000) 0.775 4.334 ( 5.470 0.000 0.000) 5.470 4.377 ( -13.038 0.000 0.000) 13.038 4.503 ( 1.643 0.000 0.000) 1.643 4.549 ( -3.791 0.000 0.000) 3.791 4.553 ( -14.204 0.000 0.000) 14.204 4.739 ( 10.365 0.000 0.000) 10.365 4.864 ( -0.596 0.000 0.000) 0.596 5.023 ( -0.875 0.000 0.000) 0.875 5.028 ( 2.131 0.000 0.000) 2.131 5.124 ( 0.726 0.000 0.000) 0.726 5.155 ( 9.994 0.000 0.000) 9.994 5.160 ( -5.271 0.000 0.000) 5.271 5.296 ( -3.440 0.000 0.000) 3.440 5.500 ( -0.357 0.000 0.000) 0.357 5.507 ( -1.273 0.000 0.000) 1.273 5.947 ( 3.418 0.000 0.000) 3.418 6.038 ( -4.600 0.000 0.000) 4.600 6.142 ( 2.644 0.000 0.000) 2.644 6.208 ( -3.110 0.000 0.000) 3.110 6.280 ( 1.973 0.000 0.000) 1.973 6.325 ( -1.967 0.000 0.000) 1.967 6.644 ( 4.225 0.000 0.000) 4.225 6.723 ( 1.728 0.000 0.000) 1.728 6.737 ( -4.039 0.000 0.000) 4.039 6.765 ( -1.990 0.000 0.000) 1.990 6.776 ( 1.972 0.000 0.000) 1.972 6.826 ( -2.624 0.000 0.000) 2.624 7.072 ( 2.863 0.000 0.000) 2.863 7.141 ( -3.370 0.000 0.000) 3.370 7.308 ( 3.547 0.000 0.000) 3.547 7.354 ( 1.610 0.000 0.000) 1.610 7.380 ( -0.825 0.000 0.000) 0.825 7.385 ( -3.408 0.000 0.000) 3.408 7.388 ( 4.888 0.000 0.000) 4.888 7.479 ( -3.098 0.000 0.000) 3.098 7.795 ( 0.523 0.000 0.000) 0.523 7.814 ( -1.333 0.000 0.000) 1.333 7.918 ( 3.239 0.000 0.000) 3.239 7.984 ( -2.750 0.000 0.000) 2.750 8.056 ( 1.646 0.000 0.000) 1.646 8.096 ( -1.793 0.000 0.000) 1.793 8.134 ( 0.603 0.000 0.000) 0.603 8.150 ( -0.983 0.000 0.000) 0.983 8.213 ( 1.414 0.000 0.000) 1.414 8.246 ( -1.797 0.000 0.000) 1.797 8.484 ( 2.963 0.000 0.000) 2.963 8.551 ( -2.961 0.000 0.000) 2.961 8.642 ( 6.012 0.000 0.000) 6.012 8.787 ( -7.238 0.000 0.000) 7.238 8.958 ( 3.048 0.000 0.000) 3.048 9.026 ( -3.033 0.000 0.000) 3.033 9.172 ( 5.741 0.000 0.000) 5.741 9.279 ( -4.115 0.000 0.000) 4.115 9.611 ( 1.234 0.000 0.000) 1.234 9.635 ( -0.866 0.000 0.000) 0.866 9.842 ( 1.078 0.000 0.000) 1.078 9.868 ( -1.185 0.000 0.000) 1.185 9.869 ( 5.164 0.000 0.000) 5.164 10.000 ( -6.743 0.000 0.000) 6.743 10.097 ( 0.965 0.000 0.000) 0.965 10.120 ( -1.004 0.000 0.000) 1.004 10.335 ( 4.698 0.000 0.000) 4.698 10.415 ( -2.767 0.000 0.000) 2.767 10.952 ( 1.119 0.000 0.000) 1.119 10.982 ( -1.473 0.000 0.000) 1.473 11.271 ( 3.542 0.000 0.000) 3.542 11.346 ( -3.053 0.000 0.000) 3.053 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 0.000 13.265 0.000) 13.265 0.511 ( 0.000 24.083 0.000) 24.083 0.843 ( 0.000 37.020 0.000) 37.020 1.005 ( 0.000 -0.258 0.000) 0.258 1.054 ( 0.000 -1.321 0.000) 1.321 1.181 ( 0.000 6.600 0.000) 6.600 1.193 ( 0.000 6.037 0.000) 6.037 1.380 ( 0.000 0.206 0.000) 0.206 1.551 ( 0.000 7.325 0.000) 7.325 1.558 ( 0.000 -0.571 0.000) 0.571 1.683 ( 0.000 4.976 0.000) 4.976 1.686 ( 0.000 17.905 0.000) 17.905 1.989 ( 0.000 -11.156 0.000) 11.156 2.201 ( 0.000 -12.119 0.000) 12.119 2.547 ( 0.000 7.452 0.000) 7.452 2.702 ( 0.000 -4.595 0.000) 4.595 2.939 ( 0.000 1.267 0.000) 1.267 2.986 ( 0.000 1.652 0.000) 1.652 3.015 ( 0.000 10.204 0.000) 10.204 3.084 ( 0.000 -2.607 0.000) 2.607 3.411 ( 0.000 1.891 0.000) 1.891 3.458 ( 0.000 -3.458 0.000) 3.458 3.618 ( 0.000 -2.252 0.000) 2.252 3.689 ( 0.000 -2.932 0.000) 2.932 3.941 ( 0.000 1.501 0.000) 1.501 4.018 ( 0.000 -5.920 0.000) 5.920 4.092 ( 0.000 6.489 0.000) 6.489 4.191 ( 0.000 3.121 0.000) 3.121 4.231 ( 0.000 0.963 0.000) 0.963 4.359 ( 0.000 4.309 0.000) 4.309 4.412 ( 0.000 -5.126 0.000) 5.126 4.476 ( 0.000 0.891 0.000) 0.891 4.625 ( 0.000 1.430 0.000) 1.430 4.657 ( 0.000 -1.202 0.000) 1.202 4.711 ( 0.000 -6.292 0.000) 6.292 4.803 ( 0.000 -0.539 0.000) 0.539 4.936 ( 0.000 -3.559 0.000) 3.559 5.015 ( 0.000 -2.199 0.000) 2.199 5.019 ( 0.000 4.448 0.000) 4.448 5.153 ( 0.000 3.512 0.000) 3.512 5.216 ( 0.000 -2.249 0.000) 2.249 5.242 ( 0.000 -7.284 0.000) 7.284 5.482 ( 0.000 -1.838 0.000) 1.838 5.548 ( 0.000 1.564 0.000) 1.564 5.904 ( 0.000 0.820 0.000) 0.820 6.081 ( 0.000 -1.186 0.000) 1.186 6.133 ( 0.000 0.988 0.000) 0.988 6.216 ( 0.000 -1.839 0.000) 1.839 6.262 ( 0.000 0.327 0.000) 0.327 6.343 ( 0.000 -2.252 0.000) 2.252 6.529 ( 0.000 -5.355 0.000) 5.355 6.680 ( 0.000 -0.734 0.000) 0.734 6.689 ( 0.000 -8.770 0.000) 8.770 6.696 ( 0.000 0.599 0.000) 0.599 6.817 ( 0.000 4.780 0.000) 4.780 7.012 ( 0.000 9.027 0.000) 9.027 7.071 ( 0.000 -4.226 0.000) 4.226 7.164 ( 0.000 -2.027 0.000) 2.027 7.219 ( 0.000 -3.250 0.000) 3.250 7.336 ( 0.000 0.651 0.000) 0.651 7.356 ( 0.000 1.449 0.000) 1.449 7.388 ( 0.000 -3.625 0.000) 3.625 7.399 ( 0.000 -1.186 0.000) 1.186 7.516 ( 0.000 0.932 0.000) 0.932 7.586 ( 0.000 2.744 0.000) 2.744 7.785 ( 0.000 -0.358 0.000) 0.358 7.910 ( 0.000 4.098 0.000) 4.098 7.945 ( 0.000 -7.296 0.000) 7.296 7.958 ( 0.000 1.972 0.000) 1.972 8.033 ( 0.000 1.534 0.000) 1.534 8.151 ( 0.000 2.405 0.000) 2.405 8.160 ( 0.000 -0.437 0.000) 0.437 8.178 ( 0.000 -0.245 0.000) 0.245 8.252 ( 0.000 -0.781 0.000) 0.781 8.538 ( 0.000 5.978 0.000) 5.978 8.558 ( 0.000 -1.029 0.000) 1.029 8.822 ( 0.000 -4.934 0.000) 4.934 8.827 ( 0.000 -2.233 0.000) 2.233 8.947 ( 0.000 2.512 0.000) 2.512 9.105 ( 0.000 1.834 0.000) 1.834 9.134 ( 0.000 5.429 0.000) 5.429 9.326 ( 0.000 0.014 0.000) 0.014 9.571 ( 0.000 -0.803 0.000) 0.803 9.632 ( 0.000 -1.040 0.000) 1.040 9.752 ( 0.000 -2.710 0.000) 2.710 9.855 ( 0.000 -2.329 0.000) 2.329 9.908 ( 0.000 4.364 0.000) 4.364 10.025 ( 0.000 -5.532 0.000) 5.532 10.076 ( 0.000 -5.023 0.000) 5.023 10.292 ( 0.000 2.781 0.000) 2.781 10.322 ( 0.000 2.838 0.000) 2.838 10.491 ( 0.000 4.039 0.000) 4.039 10.917 ( 0.000 -2.023 0.000) 2.023 10.985 ( 0.000 -1.437 0.000) 1.437 11.201 ( 0.000 -2.544 0.000) 2.544 11.367 ( 0.000 -1.182 0.000) 1.182 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 15.637 9.528 0.000) 18.311 0.665 ( 9.069 15.384 0.000) 17.858 0.840 ( -12.142 8.264 0.000) 14.688 1.007 ( -8.235 3.503 0.000) 8.950 1.058 ( 0.791 2.757 0.000) 2.868 1.099 ( -5.584 3.511 0.000) 6.596 1.172 ( 18.055 15.023 0.000) 23.487 1.337 ( -2.174 2.325 0.000) 3.183 1.482 ( 0.637 13.896 0.000) 13.910 1.587 ( -5.650 12.205 0.000) 13.450 1.650 ( 7.696 -0.624 0.000) 7.721 1.983 ( -15.954 0.407 0.000) 15.959 2.028 ( 22.458 1.705 0.000) 22.523 2.262 ( -0.154 -7.665 0.000) 7.666 2.387 ( 9.543 -0.586 0.000) 9.561 2.559 ( -8.834 -1.680 0.000) 8.992 2.729 ( -17.730 9.912 0.000) 20.312 2.795 ( -16.750 -0.258 0.000) 16.752 3.173 ( 8.599 -1.480 0.000) 8.725 3.213 ( 12.601 1.086 0.000) 12.648 3.351 ( -4.556 1.881 0.000) 4.929 3.420 ( -4.342 -0.462 0.000) 4.366 3.749 ( 6.686 -5.072 0.000) 8.392 3.811 ( 3.049 -5.962 0.000) 6.697 3.984 ( 4.055 -6.548 0.000) 7.702 4.001 ( 5.861 3.676 0.000) 6.919 4.106 ( -1.480 6.656 0.000) 6.819 4.145 ( -5.171 -1.509 0.000) 5.386 4.258 ( 3.236 2.746 0.000) 4.244 4.363 ( -1.443 1.159 0.000) 1.851 4.417 ( -3.206 4.207 0.000) 5.289 4.512 ( 4.312 -0.019 0.000) 4.312 4.542 ( -8.559 -0.231 0.000) 8.562 4.579 ( -3.015 3.278 0.000) 4.454 4.713 ( 5.799 -2.258 0.000) 6.224 4.808 ( -1.512 -5.270 0.000) 5.482 4.987 ( -0.898 -2.581 0.000) 2.733 4.996 ( 2.054 -2.441 0.000) 3.190 5.093 ( 3.627 -0.758 0.000) 3.705 5.139 ( -3.963 -2.054 0.000) 4.463 5.197 ( 3.062 1.473 0.000) 3.398 5.248 ( -0.963 -4.538 0.000) 4.639 5.485 ( 0.600 -0.774 0.000) 0.980 5.518 ( -2.240 1.256 0.000) 2.568 5.941 ( 3.321 -0.327 0.000) 3.337 6.032 ( -4.633 -0.954 0.000) 4.730 6.140 ( 1.785 -0.115 0.000) 1.789 6.189 ( -2.284 -1.406 0.000) 2.682 6.281 ( 1.743 -0.106 0.000) 1.746 6.326 ( -2.060 -1.101 0.000) 2.336 6.578 ( 3.662 -5.294 0.000) 6.437 6.650 ( -2.981 -6.057 0.000) 6.751 6.695 ( 1.298 -1.216 0.000) 1.779 6.715 ( -0.029 -2.179 0.000) 2.179 6.857 ( 3.655 5.886 0.000) 6.928 6.952 ( -4.765 7.678 0.000) 9.037 7.051 ( 1.544 -1.975 0.000) 2.507 7.117 ( -3.690 -2.238 0.000) 4.316 7.218 ( 2.984 -4.593 0.000) 5.478 7.298 ( -3.976 -3.664 0.000) 5.406 7.376 ( 3.458 -0.721 0.000) 3.532 7.414 ( 0.448 -0.173 0.000) 0.480 7.493 ( 0.883 5.311 0.000) 5.384 7.506 ( -0.825 3.125 0.000) 3.232 7.757 ( 7.352 -7.734 0.000) 10.671 7.791 ( 0.551 -0.232 0.000) 0.598 7.867 ( -0.519 -0.051 0.000) 0.522 7.919 ( -2.734 -7.247 0.000) 7.746 8.016 ( 2.051 0.384 0.000) 2.087 8.031 ( -0.094 1.073 0.000) 1.077 8.147 ( -0.201 0.244 0.000) 0.316 8.149 ( -0.171 1.753 0.000) 1.761 8.207 ( 1.601 -0.303 0.000) 1.630 8.237 ( -1.265 -0.624 0.000) 1.411 8.556 ( 1.473 4.183 0.000) 4.435 8.572 ( 0.627 -0.451 0.000) 0.772 8.744 ( -2.696 3.979 0.000) 4.806 8.772 ( -3.622 -1.476 0.000) 3.911 8.985 ( 3.321 2.789 0.000) 4.337 9.063 ( -3.551 3.409 0.000) 4.923 9.182 ( 3.864 1.230 0.000) 4.055 9.268 ( -3.976 -0.274 0.000) 3.986 9.599 ( 1.551 -0.975 0.000) 1.832 9.624 ( -0.810 -0.959 0.000) 1.255 9.784 ( 2.463 -2.785 0.000) 3.718 9.832 ( -1.902 -2.491 0.000) 3.134 9.954 ( 4.553 4.953 0.000) 6.728 10.039 ( 1.087 -5.408 0.000) 5.517 10.063 ( -1.097 -5.115 0.000) 5.231 10.098 ( -9.274 5.956 0.000) 11.022 10.392 ( 3.876 4.589 0.000) 6.006 10.463 ( -2.574 4.147 0.000) 4.881 10.931 ( 1.193 -1.999 0.000) 2.328 10.963 ( -1.655 -1.757 0.000) 2.414 11.249 ( 3.905 -2.030 0.000) 4.401 11.330 ( -3.283 -1.419 0.000) 3.576 ======================= Grid point 6 (5/32) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.000 17.557 0.000) 17.557 0.974 ( 0.000 20.190 0.000) 20.190 0.999 ( 0.000 -0.298 0.000) 0.298 1.033 ( 0.000 -0.807 0.000) 0.807 1.323 ( 0.000 6.087 0.000) 6.087 1.378 ( 0.000 13.144 0.000) 13.144 1.381 ( 0.000 -0.059 0.000) 0.059 1.398 ( 0.000 14.354 0.000) 14.354 1.544 ( 0.000 -0.816 0.000) 0.816 1.789 ( 0.000 -7.681 0.000) 7.681 1.792 ( 0.000 7.082 0.000) 7.082 1.882 ( 0.000 22.113 0.000) 22.113 1.903 ( 0.000 -16.080 0.000) 16.080 2.140 ( 0.000 23.857 0.000) 23.857 2.495 ( 0.000 -14.799 0.000) 14.799 2.657 ( 0.000 2.866 0.000) 2.866 2.967 ( 0.000 1.070 0.000) 1.070 2.973 ( 0.000 -8.475 0.000) 8.475 3.026 ( 0.000 1.954 0.000) 1.954 3.211 ( 0.000 7.424 0.000) 7.424 3.489 ( 0.000 5.781 0.000) 5.781 3.496 ( 0.000 7.557 0.000) 7.557 3.562 ( 0.000 -2.808 0.000) 2.808 3.635 ( 0.000 -1.907 0.000) 1.907 3.909 ( 0.000 -4.101 0.000) 4.101 3.992 ( 0.000 3.573 0.000) 3.573 4.145 ( 0.000 -5.007 0.000) 5.007 4.188 ( 0.000 -4.048 0.000) 4.048 4.196 ( 0.000 -4.251 0.000) 4.251 4.363 ( 0.000 3.392 0.000) 3.392 4.462 ( 0.000 4.204 0.000) 4.204 4.522 ( 0.000 3.740 0.000) 3.740 4.539 ( 0.000 -5.883 0.000) 5.883 4.624 ( 0.000 -1.407 0.000) 1.407 4.718 ( 0.000 3.574 0.000) 3.574 4.805 ( 0.000 0.337 0.000) 0.337 4.844 ( 0.000 -4.688 0.000) 4.688 4.926 ( 0.000 -4.521 0.000) 4.521 5.066 ( 0.000 -8.513 0.000) 8.513 5.151 ( 0.000 -3.894 0.000) 3.894 5.175 ( 0.000 9.182 0.000) 9.182 5.196 ( 0.000 0.321 0.000) 0.321 5.456 ( 0.000 -0.343 0.000) 0.343 5.593 ( 0.000 2.736 0.000) 2.736 5.917 ( 0.000 0.326 0.000) 0.326 6.006 ( 0.000 -7.157 0.000) 7.157 6.148 ( 0.000 0.250 0.000) 0.250 6.186 ( 0.000 -1.032 0.000) 1.032 6.264 ( 0.000 0.046 0.000) 0.046 6.266 ( 0.000 -3.836 0.000) 3.836 6.425 ( 0.000 -3.395 0.000) 3.395 6.446 ( 0.000 -13.462 0.000) 13.462 6.693 ( 0.000 1.941 0.000) 1.941 6.798 ( 0.000 7.481 0.000) 7.481 6.926 ( 0.000 5.280 0.000) 5.280 6.976 ( 0.000 -4.369 0.000) 4.369 7.112 ( 0.000 -2.465 0.000) 2.465 7.139 ( 0.000 2.834 0.000) 2.834 7.155 ( 0.000 -2.685 0.000) 2.685 7.284 ( 0.000 -6.019 0.000) 6.019 7.347 ( 0.000 0.318 0.000) 0.318 7.358 ( 0.000 -1.114 0.000) 1.114 7.369 ( 0.000 -1.319 0.000) 1.319 7.545 ( 0.000 1.316 0.000) 1.316 7.643 ( 0.000 2.438 0.000) 2.438 7.779 ( 0.000 -0.155 0.000) 0.155 7.808 ( 0.000 -5.137 0.000) 5.137 8.018 ( 0.000 3.504 0.000) 3.504 8.020 ( 0.000 5.862 0.000) 5.862 8.057 ( 0.000 0.032 0.000) 0.032 8.179 ( 0.000 2.951 0.000) 2.951 8.179 ( 0.000 0.177 0.000) 0.177 8.198 ( 0.000 1.705 0.000) 1.705 8.232 ( 0.000 -0.983 0.000) 0.983 8.545 ( 0.000 0.268 0.000) 0.268 8.636 ( 0.000 3.208 0.000) 3.208 8.722 ( 0.000 -4.426 0.000) 4.426 8.760 ( 0.000 -4.067 0.000) 4.067 9.028 ( 0.000 5.327 0.000) 5.327 9.156 ( 0.000 2.759 0.000) 2.759 9.257 ( 0.000 6.198 0.000) 6.198 9.326 ( 0.000 -0.067 0.000) 0.067 9.552 ( 0.000 -1.020 0.000) 1.020 9.607 ( 0.000 -1.222 0.000) 1.222 9.707 ( 0.000 -1.652 0.000) 1.652 9.801 ( 0.000 -2.615 0.000) 2.615 9.873 ( 0.000 -8.694 0.000) 8.694 9.942 ( 0.000 -7.535 0.000) 7.535 9.993 ( 0.000 3.613 0.000) 3.613 10.362 ( 0.000 3.706 0.000) 3.706 10.387 ( 0.000 3.087 0.000) 3.087 10.589 ( 0.000 4.957 0.000) 4.957 10.862 ( 0.000 -3.054 0.000) 3.054 10.949 ( 0.000 -1.810 0.000) 1.810 11.133 ( 0.000 -3.736 0.000) 3.736 11.338 ( 0.000 -1.486 0.000) 1.486 ======================= Grid point 7 (6/32) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 12.921 15.385 0.000) 20.091 0.962 ( -6.560 4.292 0.000) 7.839 1.035 ( 0.288 0.371 0.000) 0.469 1.047 ( 2.649 17.060 0.000) 17.264 1.147 ( -7.997 8.892 0.000) 11.960 1.228 ( -6.878 7.297 0.000) 10.028 1.397 ( 1.049 2.851 0.000) 3.037 1.409 ( 0.740 6.535 0.000) 6.577 1.628 ( 7.876 2.722 0.000) 8.333 1.759 ( -3.578 3.966 0.000) 5.341 1.912 ( 4.513 16.864 0.000) 17.457 1.949 ( 3.681 -10.565 0.000) 11.188 2.059 ( 11.071 2.068 0.000) 11.262 2.277 ( -6.614 14.366 0.000) 15.815 2.361 ( 2.422 -1.927 0.000) 3.095 2.492 ( 5.141 -3.672 0.000) 6.318 2.740 ( -14.950 -4.370 0.000) 15.576 2.907 ( -19.923 6.895 0.000) 21.083 3.145 ( 7.777 -0.802 0.000) 7.818 3.241 ( 3.764 1.304 0.000) 3.983 3.429 ( 1.823 5.338 0.000) 5.641 3.492 ( -0.690 7.434 0.000) 7.465 3.648 ( 4.239 -4.265 0.000) 6.013 3.697 ( 0.450 -4.902 0.000) 4.923 3.868 ( 3.877 -4.197 0.000) 5.714 4.046 ( -3.667 -1.165 0.000) 3.848 4.112 ( 0.718 0.113 0.000) 0.727 4.202 ( -0.466 0.656 0.000) 0.804 4.258 ( 1.418 -1.269 0.000) 1.903 4.348 ( -6.828 -2.129 0.000) 7.153 4.462 ( 10.607 -4.843 0.000) 11.660 4.541 ( -0.198 6.748 0.000) 6.751 4.546 ( 1.272 0.186 0.000) 1.285 4.655 ( 0.036 -7.398 0.000) 7.398 4.675 ( -3.820 3.485 0.000) 5.171 4.705 ( -1.341 2.607 0.000) 2.932 4.936 ( 0.573 -2.385 0.000) 2.453 4.959 ( 0.510 -0.545 0.000) 0.747 5.065 ( 2.758 -5.134 0.000) 5.828 5.120 ( -2.191 3.320 0.000) 3.978 5.148 ( 0.659 -4.098 0.000) 4.151 5.192 ( -2.143 -1.423 0.000) 2.572 5.493 ( 3.061 1.748 0.000) 3.525 5.561 ( -2.883 2.823 0.000) 4.034 5.927 ( 1.163 -1.547 0.000) 1.935 5.973 ( -2.779 -5.577 0.000) 6.231 6.138 ( 0.102 -0.192 0.000) 0.218 6.160 ( -1.760 -1.407 0.000) 2.254 6.272 ( 0.346 -0.471 0.000) 0.585 6.274 ( 0.240 -2.923 0.000) 2.933 6.441 ( 1.048 -6.701 0.000) 6.782 6.451 ( 0.132 -10.946 0.000) 10.946 6.726 ( 2.671 3.683 0.000) 4.549 6.778 ( -1.878 6.178 0.000) 6.457 6.968 ( 3.277 4.035 0.000) 5.198 6.986 ( 1.050 -3.002 0.000) 3.180 7.068 ( -2.999 -1.769 0.000) 3.481 7.079 ( -3.385 2.708 0.000) 4.335 7.145 ( 0.555 -1.906 0.000) 1.985 7.210 ( -4.614 -4.660 0.000) 6.558 7.347 ( 2.377 -2.227 0.000) 3.257 7.379 ( -0.083 -2.629 0.000) 2.630 7.542 ( 6.905 -0.451 0.000) 6.919 7.573 ( 1.591 2.649 0.000) 3.090 7.660 ( 2.711 -0.657 0.000) 2.790 7.757 ( -3.990 -4.067 0.000) 5.697 7.821 ( 3.207 -0.323 0.000) 3.224 7.919 ( -5.428 3.533 0.000) 6.476 8.066 ( 0.615 1.119 0.000) 1.277 8.066 ( 0.897 3.209 0.000) 3.332 8.164 ( 0.110 1.703 0.000) 1.707 8.182 ( -1.235 1.276 0.000) 1.776 8.209 ( 1.298 0.756 0.000) 1.502 8.228 ( -0.504 -0.042 0.000) 0.506 8.565 ( 1.817 0.280 0.000) 1.838 8.610 ( -2.130 1.348 0.000) 2.521 8.728 ( 0.587 -2.576 0.000) 2.642 8.746 ( -1.042 -2.622 0.000) 2.822 9.074 ( 3.980 5.675 0.000) 6.931 9.153 ( -1.842 4.610 0.000) 4.965 9.229 ( -0.430 3.333 0.000) 3.360 9.275 ( -3.547 0.632 0.000) 3.603 9.577 ( 1.612 -1.038 0.000) 1.917 9.601 ( -0.657 -1.103 0.000) 1.284 9.734 ( 2.095 -2.113 0.000) 2.976 9.777 ( -1.863 -2.686 0.000) 3.268 9.891 ( 1.439 -8.227 0.000) 8.352 9.923 ( -1.444 -7.710 0.000) 7.844 10.052 ( 5.388 4.054 0.000) 6.743 10.202 ( -8.535 4.164 0.000) 9.497 10.490 ( 4.314 4.433 0.000) 6.186 10.562 ( -2.518 4.878 0.000) 5.489 10.877 ( 1.346 -3.022 0.000) 3.308 10.916 ( -2.247 -2.578 0.000) 3.419 11.197 ( 4.919 -2.719 0.000) 5.620 11.295 ( -3.849 -1.784 0.000) 4.242 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 0.000 13.860 0.000) 13.860 0.994 ( 0.000 -0.127 0.000) 0.127 1.019 ( 0.000 -0.758 0.000) 0.758 1.307 ( 0.000 10.656 0.000) 10.656 1.379 ( 0.000 -0.078 0.000) 0.078 1.433 ( 0.000 4.172 0.000) 4.172 1.519 ( 0.000 -1.609 0.000) 1.609 1.521 ( 0.000 2.920 0.000) 2.920 1.577 ( 0.000 -13.020 0.000) 13.020 1.676 ( 0.000 -3.521 0.000) 3.521 1.746 ( 0.000 18.473 0.000) 18.473 1.890 ( 0.000 2.616 0.000) 2.616 2.138 ( 0.000 -18.786 0.000) 18.786 2.287 ( 0.000 11.906 0.000) 11.906 2.570 ( 0.000 14.668 0.000) 14.668 2.678 ( 0.000 -0.064 0.000) 0.064 2.800 ( 0.000 -5.965 0.000) 5.965 2.958 ( 0.000 -2.102 0.000) 2.102 3.056 ( 0.000 0.801 0.000) 0.801 3.307 ( 0.000 2.217 0.000) 2.217 3.517 ( 0.000 -1.216 0.000) 1.216 3.607 ( 0.000 3.777 0.000) 3.777 3.620 ( 0.000 0.369 0.000) 0.369 3.692 ( 0.000 8.751 0.000) 8.751 3.872 ( 0.000 0.608 0.000) 0.608 3.986 ( 0.000 -6.693 0.000) 6.693 4.055 ( 0.000 -6.913 0.000) 6.913 4.083 ( 0.000 4.267 0.000) 4.267 4.086 ( 0.000 -4.963 0.000) 4.963 4.448 ( 0.000 -3.985 0.000) 3.985 4.454 ( 0.000 3.055 0.000) 3.055 4.458 ( 0.000 -1.883 0.000) 1.883 4.622 ( 0.000 5.639 0.000) 5.639 4.644 ( 0.000 1.939 0.000) 1.939 4.759 ( 0.000 -5.348 0.000) 5.348 4.778 ( 0.000 1.677 0.000) 1.677 4.783 ( 0.000 -0.620 0.000) 0.620 4.853 ( 0.000 -2.072 0.000) 2.072 4.959 ( 0.000 -1.372 0.000) 1.372 5.071 ( 0.000 -2.991 0.000) 2.991 5.185 ( 0.000 -0.684 0.000) 0.684 5.380 ( 0.000 9.215 0.000) 9.215 5.461 ( 0.000 0.405 0.000) 0.405 5.651 ( 0.000 2.218 0.000) 2.218 5.804 ( 0.000 -9.809 0.000) 9.809 5.918 ( 0.000 -0.137 0.000) 0.137 6.146 ( 0.000 -0.188 0.000) 0.188 6.172 ( 0.000 -0.318 0.000) 0.318 6.207 ( 0.000 -7.570 0.000) 7.570 6.212 ( 0.000 -1.288 0.000) 1.288 6.275 ( 0.000 0.691 0.000) 0.691 6.389 ( 0.000 -0.715 0.000) 0.715 6.737 ( 0.000 1.559 0.000) 1.559 6.910 ( 0.000 -1.734 0.000) 1.734 6.948 ( 0.000 5.780 0.000) 5.780 7.011 ( 0.000 2.368 0.000) 2.368 7.088 ( 0.000 0.594 0.000) 0.594 7.116 ( 0.000 -0.992 0.000) 0.992 7.133 ( 0.000 -2.379 0.000) 2.379 7.164 ( 0.000 -4.792 0.000) 4.792 7.332 ( 0.000 -0.927 0.000) 0.927 7.350 ( 0.000 0.049 0.000) 0.049 7.355 ( 0.000 -0.186 0.000) 0.186 7.559 ( 0.000 0.154 0.000) 0.154 7.679 ( 0.000 0.918 0.000) 0.918 7.740 ( 0.000 -1.507 0.000) 1.507 7.779 ( 0.000 0.003 0.000) 0.003 8.045 ( 0.000 -0.561 0.000) 0.561 8.081 ( 0.000 1.998 0.000) 1.998 8.116 ( 0.000 2.691 0.000) 2.691 8.182 ( 0.000 0.055 0.000) 0.055 8.215 ( 0.000 0.103 0.000) 0.103 8.216 ( 0.000 -0.472 0.000) 0.472 8.250 ( 0.000 2.562 0.000) 2.562 8.579 ( 0.000 2.869 0.000) 2.869 8.652 ( 0.000 -2.006 0.000) 2.006 8.670 ( 0.000 -4.308 0.000) 4.308 8.675 ( 0.000 0.812 0.000) 0.812 9.145 ( 0.000 4.663 0.000) 4.663 9.201 ( 0.000 1.300 0.000) 1.300 9.323 ( 0.000 -0.101 0.000) 0.101 9.373 ( 0.000 4.097 0.000) 4.097 9.531 ( 0.000 -0.908 0.000) 0.908 9.588 ( 0.000 -0.530 0.000) 0.530 9.684 ( 0.000 -0.565 0.000) 0.565 9.708 ( 0.000 -5.553 0.000) 5.553 9.760 ( 0.000 -1.110 0.000) 1.110 9.799 ( 0.000 -4.969 0.000) 4.969 10.046 ( 0.000 1.412 0.000) 1.412 10.426 ( 0.000 1.988 0.000) 1.988 10.435 ( 0.000 1.279 0.000) 1.279 10.672 ( 0.000 2.511 0.000) 2.511 10.807 ( 0.000 -1.747 0.000) 1.747 10.920 ( 0.000 -0.817 0.000) 0.817 11.066 ( 0.000 -2.108 0.000) 2.108 11.314 ( 0.000 -0.668 0.000) 0.668 ======================= Grid point 10 (8/32) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 3.145 5.580 0.000) 6.406 0.990 ( -0.432 0.230 0.000) 0.489 1.082 ( 8.817 6.554 0.000) 10.986 1.323 ( 0.528 6.530 0.000) 6.551 1.340 ( -1.668 2.585 0.000) 3.077 1.381 ( -17.793 10.731 0.000) 20.779 1.454 ( 1.226 2.713 0.000) 2.978 1.485 ( -1.893 2.104 0.000) 2.830 1.685 ( 9.152 -11.472 0.000) 14.675 1.730 ( 15.281 5.920 0.000) 16.387 1.819 ( 10.626 2.045 0.000) 10.820 1.900 ( -7.962 -8.167 0.000) 11.406 2.172 ( -9.559 0.479 0.000) 9.571 2.269 ( -21.807 -3.495 0.000) 22.085 2.466 ( 25.983 0.023 0.000) 25.983 2.619 ( 2.947 11.285 0.000) 11.663 2.715 ( -5.435 2.728 0.000) 6.081 3.007 ( -20.085 2.592 0.000) 20.252 3.140 ( 6.415 0.063 0.000) 6.415 3.262 ( -3.605 0.675 0.000) 3.668 3.512 ( 12.439 1.494 0.000) 12.529 3.574 ( 3.525 -1.532 0.000) 3.843 3.622 ( -1.195 -2.071 0.000) 2.391 3.693 ( -0.241 9.350 0.000) 9.353 3.831 ( -1.669 0.545 0.000) 1.756 3.935 ( -10.789 -7.641 0.000) 13.221 4.134 ( 4.811 -3.830 0.000) 6.150 4.170 ( 6.459 3.697 0.000) 7.442 4.247 ( 8.630 -0.867 0.000) 8.673 4.303 ( -11.075 -1.690 0.000) 11.203 4.350 ( -0.953 -3.720 0.000) 3.841 4.472 ( -5.040 -7.047 0.000) 8.664 4.575 ( 5.309 1.501 0.000) 5.517 4.662 ( -2.436 3.754 0.000) 4.475 4.756 ( 0.106 2.503 0.000) 2.505 4.768 ( -0.749 2.231 0.000) 2.353 4.894 ( 3.669 -1.346 0.000) 3.908 4.951 ( 3.487 -2.575 0.000) 4.335 4.998 ( 5.944 1.930 0.000) 6.250 5.072 ( 3.158 -3.638 0.000) 4.818 5.141 ( -4.511 -1.015 0.000) 4.623 5.225 ( -9.432 3.476 0.000) 10.053 5.555 ( 4.519 3.974 0.000) 6.018 5.627 ( -2.310 3.048 0.000) 3.824 5.809 ( 1.028 -8.268 0.000) 8.331 5.866 ( -4.004 -3.620 0.000) 5.398 6.129 ( -0.883 -1.313 0.000) 1.582 6.133 ( -0.834 -0.206 0.000) 0.859 6.238 ( 2.384 -0.222 0.000) 2.394 6.274 ( -0.568 0.571 0.000) 0.806 6.279 ( 3.184 -4.789 0.000) 5.751 6.343 ( -3.345 -2.575 0.000) 4.221 6.800 ( 4.856 2.344 0.000) 5.392 6.892 ( -3.143 2.417 0.000) 3.965 6.951 ( 2.008 1.290 0.000) 2.387 7.014 ( -2.168 1.680 0.000) 2.743 7.055 ( -0.434 -0.993 0.000) 1.083 7.064 ( -1.355 -2.103 0.000) 2.502 7.130 ( -1.513 -2.126 0.000) 2.609 7.145 ( -1.632 0.140 0.000) 1.638 7.301 ( 0.980 -1.499 0.000) 1.791 7.328 ( -0.788 -1.678 0.000) 1.854 7.528 ( 8.903 -0.401 0.000) 8.912 7.614 ( 2.978 1.403 0.000) 3.292 7.669 ( -0.954 0.538 0.000) 1.096 7.690 ( -4.573 -2.031 0.000) 5.004 7.830 ( 5.340 0.436 0.000) 5.358 7.978 ( -7.505 1.739 0.000) 7.704 8.068 ( 1.943 -0.301 0.000) 1.967 8.108 ( -1.418 0.647 0.000) 1.558 8.187 ( 0.546 0.264 0.000) 0.607 8.203 ( -0.811 0.471 0.000) 0.937 8.238 ( 1.023 0.866 0.000) 1.340 8.249 ( -0.155 2.101 0.000) 2.107 8.594 ( 1.323 2.331 0.000) 2.681 8.628 ( -1.739 0.568 0.000) 1.829 8.674 ( 0.320 -3.643 0.000) 3.657 8.679 ( -0.024 -1.772 0.000) 1.772 9.197 ( 4.280 4.979 0.000) 6.566 9.218 ( 1.563 1.483 0.000) 2.155 9.281 ( -2.772 -0.150 0.000) 2.776 9.315 ( -4.733 3.807 0.000) 6.074 9.559 ( 1.796 -0.625 0.000) 1.902 9.584 ( -0.536 -0.475 0.000) 0.716 9.694 ( 0.758 -1.777 0.000) 1.932 9.706 ( -0.293 -4.287 0.000) 4.297 9.763 ( 0.476 -2.301 0.000) 2.350 9.783 ( -1.229 -4.287 0.000) 4.460 10.113 ( 5.866 1.605 0.000) 6.082 10.265 ( -8.161 1.679 0.000) 8.332 10.561 ( 5.113 2.082 0.000) 5.520 10.643 ( -2.751 2.452 0.000) 3.685 10.822 ( 1.436 -1.786 0.000) 2.291 10.869 ( -3.020 -1.544 0.000) 3.392 11.152 ( 6.024 -1.314 0.000) 6.165 11.266 ( -4.341 -0.809 0.000) 4.416 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.168 ( 0.000 0.000 7.638) 7.638 0.301 ( 0.000 0.000 13.741) 13.741 0.406 ( 0.000 0.000 18.587) 18.587 1.021 ( 0.000 0.000 1.073) 1.073 1.113 ( 0.000 0.000 1.101) 1.101 1.122 ( 0.000 0.000 0.551) 0.551 1.317 ( 0.000 0.000 -2.487) 2.487 1.336 ( 0.000 0.000 -0.398) 0.398 1.381 ( 0.000 0.000 0.675) 0.675 1.489 ( 0.000 0.000 0.068) 0.068 1.569 ( 0.000 0.000 0.361) 0.361 1.627 ( 0.000 0.000 -0.165) 0.165 2.174 ( 0.000 0.000 1.442) 1.442 2.344 ( 0.000 0.000 -0.340) 0.340 2.428 ( 0.000 0.000 0.477) 0.477 2.748 ( 0.000 0.000 1.576) 1.576 2.883 ( 0.000 0.000 0.074) 0.074 2.889 ( 0.000 0.000 -3.227) 3.227 2.955 ( 0.000 0.000 -1.114) 1.114 3.123 ( 0.000 0.000 0.828) 0.828 3.401 ( 0.000 0.000 0.681) 0.681 3.514 ( 0.000 0.000 -0.525) 0.525 3.623 ( 0.000 0.000 -1.521) 1.521 3.728 ( 0.000 0.000 -0.121) 0.121 3.925 ( 0.000 0.000 -0.047) 0.047 3.962 ( 0.000 0.000 -3.961) 3.961 4.125 ( 0.000 0.000 0.884) 0.884 4.135 ( 0.000 0.000 -0.306) 0.306 4.182 ( 0.000 0.000 -0.635) 0.635 4.277 ( 0.000 0.000 -1.417) 1.417 4.463 ( 0.000 0.000 0.109) 0.109 4.513 ( 0.000 0.000 2.783) 2.783 4.583 ( 0.000 0.000 -1.551) 1.551 4.679 ( 0.000 0.000 0.621) 0.621 4.810 ( 0.000 0.000 0.409) 0.409 4.815 ( 0.000 0.000 0.164) 0.164 4.945 ( 0.000 0.000 -0.618) 0.618 4.968 ( 0.000 0.000 -0.577) 0.577 5.037 ( 0.000 0.000 -1.634) 1.634 5.106 ( 0.000 0.000 0.696) 0.696 5.237 ( 0.000 0.000 -0.208) 0.208 5.341 ( 0.000 0.000 1.513) 1.513 5.510 ( 0.000 0.000 0.187) 0.187 5.532 ( 0.000 0.000 0.456) 0.456 5.897 ( 0.000 0.000 0.344) 0.344 6.086 ( 0.000 0.000 -0.332) 0.332 6.116 ( 0.000 0.000 -0.405) 0.405 6.246 ( 0.000 0.000 0.151) 0.151 6.256 ( 0.000 0.000 -0.076) 0.076 6.348 ( 0.000 0.000 0.058) 0.058 6.591 ( 0.000 0.000 -0.090) 0.090 6.704 ( 0.000 0.000 0.059) 0.059 6.777 ( 0.000 0.000 1.095) 1.095 6.787 ( 0.000 0.000 0.604) 0.604 6.789 ( 0.000 0.000 -0.017) 0.017 6.820 ( 0.000 0.000 -0.073) 0.073 7.036 ( 0.000 0.000 -0.236) 0.236 7.183 ( 0.000 0.000 -0.144) 0.144 7.265 ( 0.000 0.000 0.442) 0.442 7.334 ( 0.000 0.000 0.380) 0.380 7.338 ( 0.000 0.000 0.854) 0.854 7.386 ( 0.000 0.000 -0.208) 0.208 7.413 ( 0.000 0.000 0.141) 0.141 7.431 ( 0.000 0.000 0.413) 0.413 7.574 ( 0.000 0.000 -1.355) 1.355 7.793 ( 0.000 0.000 0.310) 0.310 7.846 ( 0.000 0.000 0.215) 0.215 7.871 ( 0.000 0.000 0.373) 0.373 8.002 ( 0.000 0.000 -3.144) 3.144 8.020 ( 0.000 0.000 0.331) 0.331 8.115 ( 0.000 0.000 -0.491) 0.491 8.181 ( 0.000 0.000 -0.870) 0.870 8.194 ( 0.000 0.000 0.812) 0.812 8.272 ( 0.000 0.000 0.918) 0.918 8.446 ( 0.000 0.000 -0.299) 0.299 8.563 ( 0.000 0.000 -0.679) 0.679 8.583 ( 0.000 0.000 -0.228) 0.228 8.869 ( 0.000 0.000 -2.039) 2.039 8.926 ( 0.000 0.000 0.359) 0.359 9.063 ( 0.000 0.000 0.093) 0.093 9.083 ( 0.000 0.000 -0.260) 0.260 9.323 ( 0.000 0.000 -0.226) 0.226 9.580 ( 0.000 0.000 -0.029) 0.029 9.657 ( 0.000 0.000 0.367) 0.367 9.780 ( 0.000 0.000 -2.547) 2.547 9.797 ( 0.000 0.000 -2.899) 2.899 9.873 ( 0.000 0.000 -0.822) 0.822 10.069 ( 0.000 0.000 -2.306) 2.306 10.077 ( 0.000 0.000 -0.705) 0.705 10.121 ( 0.000 0.000 -0.991) 0.991 10.293 ( 0.000 0.000 2.782) 2.782 10.478 ( 0.000 0.000 2.787) 2.787 10.961 ( 0.000 0.000 1.504) 1.504 11.018 ( 0.000 0.000 1.957) 1.957 11.398 ( 0.000 0.000 1.554) 1.554 11.472 ( 0.000 0.000 0.789) 0.789 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 10.021 0.000 9.162) 13.578 0.543 ( 22.518 0.000 2.455) 22.651 0.703 ( -8.486 0.000 2.198) 8.766 0.959 ( -15.507 0.000 1.392) 15.569 0.980 ( 18.284 0.000 4.187) 18.757 1.109 ( 4.381 0.000 3.402) 5.546 1.170 ( -1.782 0.000 5.478) 5.761 1.324 ( -0.940 0.000 0.093) 0.944 1.330 ( -1.307 0.000 0.224) 1.326 1.444 ( -6.513 0.000 1.820) 6.763 1.640 ( 5.785 0.000 -2.992) 6.513 1.942 ( -3.096 0.000 -2.622) 4.057 2.050 ( 1.759 0.000 1.052) 2.050 2.337 ( 11.431 0.000 0.942) 11.470 2.462 ( 11.837 0.000 -0.070) 11.837 2.555 ( -24.685 0.000 -0.281) 24.686 2.577 ( -11.369 0.000 0.837) 11.400 2.789 ( -16.097 0.000 0.146) 16.097 3.186 ( 16.022 0.000 -1.515) 16.094 3.194 ( 7.849 0.000 0.395) 7.858 3.342 ( -5.490 0.000 0.664) 5.530 3.435 ( -7.798 0.000 -0.724) 7.831 3.801 ( 11.064 0.000 -2.164) 11.274 3.913 ( 8.484 0.000 -0.326) 8.490 3.939 ( 1.366 0.000 0.028) 1.367 3.947 ( -2.687 0.000 -3.436) 4.362 4.107 ( 4.497 0.000 0.182) 4.501 4.151 ( 0.806 0.000 -0.852) 1.173 4.166 ( -1.021 0.000 -0.840) 1.322 4.328 ( 6.193 0.000 -0.569) 6.219 4.371 ( -13.548 0.000 -0.565) 13.560 4.516 ( 2.476 0.000 1.267) 2.781 4.554 ( -14.277 0.000 0.069) 14.277 4.565 ( -2.935 0.000 1.518) 3.304 4.738 ( 9.335 0.000 -0.082) 9.336 4.852 ( -0.637 0.000 -1.086) 1.258 5.009 ( 0.516 0.000 -0.973) 1.102 5.028 ( 1.586 0.000 -0.160) 1.594 5.122 ( 0.315 0.000 -0.088) 0.327 5.154 ( 10.323 0.000 -0.022) 10.323 5.159 ( -5.165 0.000 -0.158) 5.168 5.307 ( -4.055 0.000 0.887) 4.151 5.504 ( -0.181 0.000 0.325) 0.372 5.515 ( -1.116 0.000 0.733) 1.336 5.944 ( 3.640 0.000 -0.113) 3.642 6.037 ( -4.646 0.000 -0.101) 4.647 6.142 ( 2.893 0.000 -0.119) 2.895 6.210 ( -3.098 0.000 0.150) 3.101 6.279 ( 2.004 0.000 -0.044) 2.005 6.325 ( -2.001 0.000 0.021) 2.001 6.643 ( 4.129 0.000 -0.121) 4.131 6.723 ( 1.702 0.000 0.027) 1.702 6.732 ( -3.776 0.000 -0.340) 3.792 6.765 ( -1.980 0.000 -0.008) 1.980 6.790 ( 1.499 0.000 1.212) 1.927 6.829 ( -1.677 0.000 0.381) 1.720 7.070 ( 2.912 0.000 -0.189) 2.918 7.140 ( -3.383 0.000 -0.112) 3.385 7.313 ( 3.666 0.000 0.425) 3.691 7.356 ( 1.474 0.000 0.193) 1.487 7.380 ( -0.703 0.000 -0.067) 0.706 7.387 ( 0.127 0.000 0.287) 0.314 7.395 ( 1.027 0.000 0.543) 1.162 7.477 ( -2.637 0.000 -0.187) 2.644 7.798 ( 0.521 0.000 0.308) 0.605 7.817 ( -1.320 0.000 0.299) 1.354 7.886 ( 12.456 0.000 -13.520) 18.383 7.921 ( 3.212 0.000 0.264) 3.222 7.987 ( -2.786 0.000 0.273) 2.799 7.997 ( -1.228 0.000 -5.286) 5.427 8.121 ( 0.653 0.000 -0.490) 0.816 8.145 ( -1.682 0.000 -0.503) 1.756 8.226 ( 1.529 0.000 0.675) 1.671 8.257 ( -1.370 0.000 0.871) 1.624 8.481 ( 3.018 0.000 -0.218) 3.025 8.549 ( -2.940 0.000 -0.182) 2.945 8.617 ( 5.515 0.000 -1.528) 5.722 8.763 ( -7.537 0.000 -2.075) 7.817 8.960 ( 2.955 0.000 0.239) 2.965 9.028 ( -3.001 0.000 0.109) 3.003 9.169 ( 5.754 0.000 -0.259) 5.760 9.276 ( -4.082 0.000 -0.245) 4.090 9.607 ( 1.781 0.000 -0.170) 1.789 9.641 ( -1.328 0.000 0.367) 1.378 9.813 ( 1.440 0.000 -2.499) 2.884 9.841 ( 5.381 0.000 -2.324) 5.861 9.848 ( -1.764 0.000 -1.495) 2.313 9.976 ( -6.796 0.000 -2.020) 7.090 10.089 ( 0.914 0.000 -0.765) 1.192 10.110 ( -0.947 0.000 -0.903) 1.309 10.363 ( 4.728 0.000 2.458) 5.328 10.447 ( -2.933 0.000 2.651) 3.954 10.979 ( 1.515 0.000 2.038) 2.539 11.011 ( -1.170 0.000 2.146) 2.445 11.356 ( -2.082 0.000 5.387) 5.776 11.374 ( -2.036 0.000 2.422) 3.164 ======================= Grid point 24 (11/32) ======================= q-point: ( 0.00 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.000 5.690 13.105) 14.287 0.596 ( 0.000 20.945 7.265) 22.169 0.857 ( 0.000 32.413 1.681) 32.457 1.015 ( 0.000 -0.339 1.017) 1.072 1.147 ( 0.000 -2.421 4.933) 5.495 1.176 ( 0.000 5.524 -0.263) 5.530 1.210 ( 0.000 5.076 1.379) 5.260 1.411 ( 0.000 1.475 2.681) 3.060 1.492 ( 0.000 10.110 -3.930) 10.847 1.552 ( 0.000 -0.277 -0.544) 0.610 1.669 ( 0.000 3.974 -1.157) 4.139 1.683 ( 0.000 17.329 -0.275) 17.331 2.008 ( 0.000 -10.867 1.567) 10.980 2.199 ( 0.000 -12.117 -0.281) 12.120 2.556 ( 0.000 7.476 0.703) 7.509 2.717 ( 0.000 -4.850 1.331) 5.029 2.904 ( 0.000 1.328 -3.130) 3.400 2.975 ( 0.000 1.873 -0.941) 2.096 3.019 ( 0.000 10.250 0.244) 10.253 3.092 ( 0.000 -2.613 0.753) 2.719 3.416 ( 0.000 1.692 0.495) 1.763 3.455 ( 0.000 -3.179 -0.197) 3.185 3.601 ( 0.000 -2.081 -1.515) 2.574 3.682 ( 0.000 -3.206 -0.714) 3.285 3.939 ( 0.000 1.436 -0.133) 1.442 4.025 ( 0.000 -5.991 0.440) 6.007 4.055 ( 0.000 6.904 -3.265) 7.637 4.187 ( 0.000 3.187 -0.346) 3.206 4.235 ( 0.000 1.329 0.374) 1.381 4.336 ( 0.000 4.683 -1.831) 5.028 4.407 ( 0.000 -5.043 -0.207) 5.047 4.511 ( 0.000 0.470 2.873) 2.911 4.597 ( 0.000 1.143 -2.124) 2.413 4.660 ( 0.000 -2.996 0.273) 3.008 4.725 ( 0.000 -4.575 0.912) 4.665 4.805 ( 0.000 -0.562 0.143) 0.580 4.930 ( 0.000 -3.566 -0.579) 3.613 4.998 ( 0.000 -3.536 -1.608) 3.884 5.012 ( 0.000 5.878 -0.535) 5.903 5.160 ( 0.000 3.210 0.573) 3.261 5.213 ( 0.000 -1.979 -0.164) 1.986 5.261 ( 0.000 -7.172 1.614) 7.352 5.492 ( 0.000 -1.670 0.825) 1.863 5.546 ( 0.000 1.552 -0.131) 1.558 5.907 ( 0.000 0.738 0.260) 0.783 6.077 ( 0.000 -1.230 -0.375) 1.286 6.132 ( 0.000 1.332 -0.043) 1.332 6.216 ( 0.000 -1.880 0.065) 1.881 6.261 ( 0.000 0.288 -0.101) 0.305 6.344 ( 0.000 -2.243 0.105) 2.245 6.530 ( 0.000 -5.183 0.086) 5.184 6.681 ( 0.000 -6.752 0.222) 6.756 6.696 ( 0.000 0.672 0.049) 0.674 6.698 ( 0.000 -3.004 0.715) 3.088 6.822 ( 0.000 4.493 0.502) 4.521 7.011 ( 0.000 9.066 -0.028) 9.066 7.051 ( 0.000 -2.097 -1.559) 2.613 7.161 ( 0.000 -2.071 -0.211) 2.081 7.188 ( 0.000 -3.246 -1.507) 3.579 7.342 ( 0.000 0.506 0.630) 0.808 7.358 ( 0.000 1.207 0.192) 1.222 7.390 ( 0.000 -3.670 0.213) 3.676 7.401 ( 0.000 -1.274 0.205) 1.291 7.520 ( 0.000 3.403 0.207) 3.410 7.576 ( 0.000 2.432 -0.939) 2.607 7.789 ( 0.000 -0.336 0.337) 0.476 7.913 ( 0.000 3.723 0.213) 3.729 7.919 ( 0.000 -6.208 -2.196) 6.585 7.921 ( 0.000 4.572 -1.959) 4.974 8.036 ( 0.000 1.499 0.250) 1.519 8.141 ( 0.000 1.921 -0.566) 2.003 8.170 ( 0.000 -0.249 -0.613) 0.662 8.181 ( 0.000 -0.435 1.202) 1.279 8.263 ( 0.000 -0.780 0.899) 1.190 8.530 ( 0.000 5.893 -0.709) 5.936 8.549 ( 0.000 -1.004 -0.796) 1.281 8.705 ( 0.000 4.644 -6.241) 7.779 8.806 ( 0.000 -4.662 -1.596) 4.928 8.950 ( 0.000 2.464 0.314) 2.484 9.099 ( 0.000 1.555 -0.522) 1.640 9.133 ( 0.000 5.402 -0.114) 5.403 9.312 ( 0.000 -0.640 -0.733) 0.973 9.571 ( 0.000 -0.824 -0.061) 0.827 9.640 ( 0.000 -1.307 0.528) 1.410 9.722 ( 0.000 -2.647 -2.534) 3.665 9.844 ( 0.000 -2.521 -1.041) 2.727 9.872 ( 0.000 4.217 -2.964) 5.155 10.019 ( 0.000 -5.445 -0.603) 5.478 10.066 ( 0.000 -4.745 -0.927) 4.835 10.182 ( 0.000 6.953 -6.532) 9.540 10.325 ( 0.000 2.886 2.832) 4.043 10.531 ( 0.000 4.326 2.579) 5.036 10.943 ( 0.000 -1.747 1.856) 2.549 10.999 ( 0.000 -1.750 1.580) 2.357 11.332 ( 0.000 -8.098 6.354) 10.293 11.384 ( 0.000 -1.242 1.496) 1.944 ======================= Grid point 25 (12/32) ======================= q-point: ( 0.33 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 9.898 7.070 7.208) 14.139 0.691 ( 4.979 14.060 2.138) 15.068 0.866 ( -7.783 8.871 2.710) 12.108 1.030 ( -6.091 4.930 1.662) 8.011 1.080 ( 0.542 2.032 1.952) 2.869 1.136 ( -3.411 4.789 2.844) 6.531 1.222 ( 12.155 9.247 3.818) 15.743 1.354 ( -2.674 2.528 1.690) 4.049 1.475 ( 2.657 14.035 -0.346) 14.288 1.583 ( -5.123 10.945 -0.458) 12.093 1.628 ( 7.960 0.513 -1.921) 8.204 1.954 ( -5.841 2.290 -1.648) 6.487 2.046 ( 11.721 0.257 0.689) 11.744 2.267 ( 0.123 -7.759 0.397) 7.770 2.393 ( 9.274 -0.131 0.559) 9.292 2.567 ( -8.983 -1.616 0.725) 9.156 2.728 ( -17.551 9.823 -0.106) 20.113 2.798 ( -16.597 -0.130 0.218) 16.599 3.172 ( 9.014 -1.626 -0.097) 9.160 3.199 ( 12.898 1.121 -1.225) 13.005 3.357 ( -4.708 1.762 0.569) 5.059 3.416 ( -4.491 -0.141 -0.291) 4.502 3.731 ( 6.763 -4.906 -1.646) 8.516 3.795 ( 2.867 -6.015 -1.566) 6.845 3.981 ( 3.302 -6.419 -0.258) 7.223 3.994 ( 5.052 3.363 -0.590) 6.098 4.083 ( -0.537 6.867 -1.997) 7.172 4.135 ( -5.277 -1.391 -0.874) 5.527 4.258 ( 3.044 3.187 0.088) 4.408 4.363 ( 0.825 2.018 -0.174) 2.187 4.411 ( -5.437 3.754 -0.449) 6.622 4.514 ( 3.892 -0.835 0.211) 3.986 4.544 ( -7.857 -0.189 0.226) 7.863 4.588 ( -2.050 2.530 0.811) 3.356 4.712 ( 4.697 -2.318 -0.115) 5.239 4.797 ( -1.616 -5.131 -1.011) 5.474 4.975 ( 0.275 -2.586 -0.889) 2.748 5.000 ( 1.448 -2.174 0.142) 2.616 5.090 ( 3.712 -0.630 -0.178) 3.770 5.136 ( -3.648 -1.898 -0.241) 4.119 5.204 ( 2.859 1.722 0.517) 3.377 5.260 ( -1.340 -4.474 1.050) 4.787 5.493 ( 0.390 -0.786 0.658) 1.097 5.519 ( -1.965 1.060 0.145) 2.237 5.943 ( 3.317 -0.135 0.188) 3.326 6.033 ( -4.566 -0.801 0.141) 4.638 6.138 ( 1.939 -0.190 -0.225) 1.961 6.189 ( -2.347 -1.514 0.022) 2.794 6.280 ( 1.753 -0.144 -0.078) 1.760 6.324 ( -2.023 -1.206 -0.095) 2.357 6.579 ( 3.589 -5.072 0.067) 6.214 6.646 ( -2.604 -5.347 -0.231) 5.952 6.705 ( 0.924 -1.343 0.773) 1.804 6.719 ( 0.193 -2.443 0.354) 2.476 6.861 ( 3.552 5.689 0.379) 6.718 6.953 ( -4.605 7.707 0.125) 8.979 7.048 ( 1.844 -1.942 -0.231) 2.688 7.115 ( -3.653 -2.256 -0.141) 4.295 7.217 ( 3.295 -4.828 -0.084) 5.846 7.299 ( -4.017 -3.780 0.091) 5.517 7.380 ( 3.259 -0.827 0.364) 3.383 7.417 ( 0.420 -0.431 0.275) 0.662 7.486 ( 1.515 4.280 -0.441) 4.562 7.508 ( -1.054 3.997 0.130) 4.136 7.721 ( 9.382 -6.674 -3.445) 12.018 7.795 ( 0.389 -0.329 0.286) 0.584 7.855 ( -1.780 1.853 -0.695) 2.662 7.888 ( -3.175 -6.460 -2.834) 7.736 7.992 ( 2.785 3.272 -1.312) 4.493 8.026 ( -0.856 1.956 -0.250) 2.149 8.141 ( 0.123 1.290 -0.399) 1.356 8.148 ( -0.625 0.767 -0.192) 1.007 8.216 ( 1.727 -0.573 0.690) 1.946 8.248 ( -1.320 -0.705 0.841) 1.716 8.547 ( 1.420 4.143 -0.761) 4.445 8.564 ( 0.591 -0.279 -0.718) 0.971 8.686 ( 0.137 4.384 -3.898) 5.868 8.747 ( -4.413 -1.376 -2.122) 5.087 8.987 ( 3.190 2.688 0.182) 4.176 9.062 ( -3.399 3.165 -0.080) 4.645 9.179 ( 3.917 1.153 -0.291) 4.094 9.264 ( -3.787 -0.635 -0.299) 3.852 9.597 ( 1.752 -0.927 -0.151) 1.988 9.628 ( -1.114 -1.098 0.288) 1.590 9.758 ( 2.795 -2.721 -2.223) 4.490 9.815 ( -2.357 -2.530 -1.469) 3.757 9.920 ( 4.591 4.710 -2.793) 7.145 10.031 ( 0.709 -5.112 -0.798) 5.222 10.046 ( -3.824 0.031 -2.082) 4.354 10.065 ( -4.645 0.546 -1.718) 4.982 10.409 ( 4.920 3.934 1.884) 6.575 10.495 ( -3.144 4.173 2.491) 5.788 10.959 ( 1.389 -1.892 2.189) 3.210 10.990 ( -1.183 -1.996 2.056) 3.100 11.313 ( 0.555 -3.540 4.693) 5.904 11.355 ( -2.440 -1.637 2.126) 3.626 ======================= Grid point 27 (13/32) ======================= q-point: ( 0.00 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.000 13.998 6.134) 15.283 0.994 ( 0.000 -0.993 -0.032) 0.994 1.025 ( 0.000 19.151 4.576) 19.690 1.062 ( 0.000 -1.092 2.004) 2.282 1.320 ( 0.000 7.331 -0.056) 7.331 1.329 ( 0.000 6.453 -2.139) 6.798 1.391 ( 0.000 10.207 0.965) 10.253 1.475 ( 0.000 7.613 4.325) 8.756 1.540 ( 0.000 -0.509 -0.323) 0.603 1.763 ( 0.000 3.121 -2.080) 3.750 1.807 ( 0.000 -1.477 1.225) 1.918 1.875 ( 0.000 14.653 -0.482) 14.661 1.909 ( 0.000 -9.404 0.536) 9.419 2.135 ( 0.000 23.793 -0.489) 23.798 2.505 ( 0.000 -14.915 0.920) 14.944 2.666 ( 0.000 2.814 0.749) 2.912 2.932 ( 0.000 0.807 -3.085) 3.189 2.983 ( 0.000 -8.161 0.775) 8.197 3.020 ( 0.000 2.182 -0.540) 2.248 3.214 ( 0.000 7.287 0.244) 7.291 3.484 ( 0.000 4.382 -0.540) 4.415 3.497 ( 0.000 7.450 0.155) 7.452 3.553 ( 0.000 -1.599 -0.753) 1.768 3.626 ( 0.000 -1.771 -0.930) 2.000 3.916 ( 0.000 -3.965 0.555) 4.004 3.989 ( 0.000 3.484 -0.220) 3.491 4.129 ( 0.000 -3.601 -1.504) 3.902 4.189 ( 0.000 -3.825 0.029) 3.825 4.204 ( 0.000 -4.200 0.738) 4.264 4.341 ( 0.000 2.033 -1.683) 2.639 4.440 ( 0.000 4.027 -1.834) 4.425 4.538 ( 0.000 -5.863 -0.280) 5.870 4.549 ( 0.000 3.427 2.288) 4.120 4.604 ( 0.000 -0.218 -1.477) 1.493 4.727 ( 0.000 2.615 0.583) 2.679 4.806 ( 0.000 0.389 0.129) 0.410 4.836 ( 0.000 -4.788 -0.643) 4.831 4.910 ( 0.000 -4.436 -1.510) 4.686 5.086 ( 0.000 -8.371 1.749) 8.552 5.141 ( 0.000 -3.744 -0.690) 3.807 5.171 ( 0.000 9.164 -0.338) 9.171 5.210 ( 0.000 0.303 1.141) 1.180 5.466 ( 0.000 -0.367 0.942) 1.011 5.592 ( 0.000 2.791 -0.091) 2.793 5.918 ( 0.000 0.204 0.086) 0.222 6.001 ( 0.000 -7.087 -0.420) 7.099 6.154 ( 0.000 0.534 0.593) 0.798 6.186 ( 0.000 -1.023 0.039) 1.024 6.260 ( 0.000 -1.196 -0.182) 1.210 6.270 ( 0.000 -2.541 0.178) 2.548 6.428 ( 0.000 -3.461 0.267) 3.471 6.445 ( 0.000 -13.231 -0.102) 13.231 6.703 ( 0.000 1.719 0.812) 1.901 6.800 ( 0.000 7.548 0.191) 7.551 6.928 ( 0.000 5.054 0.173) 5.057 6.975 ( 0.000 -4.033 -0.138) 4.035 7.109 ( 0.000 -2.384 -0.244) 2.396 7.134 ( 0.000 -2.108 -1.621) 2.659 7.141 ( 0.000 2.884 0.121) 2.886 7.285 ( 0.000 -6.097 0.003) 6.097 7.352 ( 0.000 0.252 0.469) 0.532 7.357 ( 0.000 -1.077 -0.097) 1.081 7.371 ( 0.000 -1.362 0.149) 1.370 7.554 ( 0.000 1.039 0.646) 1.223 7.641 ( 0.000 2.626 -0.192) 2.633 7.783 ( 0.000 -0.185 0.355) 0.401 7.797 ( 0.000 -4.568 -0.981) 4.673 8.012 ( 0.000 4.151 -0.400) 4.170 8.022 ( 0.000 5.824 0.156) 5.826 8.063 ( 0.000 0.424 0.538) 0.685 8.171 ( 0.000 0.188 -0.615) 0.643 8.176 ( 0.000 2.475 -0.234) 2.486 8.200 ( 0.000 1.654 0.187) 1.665 8.243 ( 0.000 -1.087 0.808) 1.354 8.537 ( 0.000 0.321 -0.724) 0.792 8.631 ( 0.000 3.447 -0.489) 3.481 8.707 ( 0.000 -3.905 -1.391) 4.145 8.725 ( 0.000 -2.301 -2.760) 3.593 9.030 ( 0.000 5.240 0.187) 5.243 9.143 ( 0.000 2.413 -1.159) 2.677 9.256 ( 0.000 6.243 -0.058) 6.244 9.302 ( 0.000 -0.391 -1.820) 1.862 9.551 ( 0.000 -0.996 -0.079) 0.999 9.611 ( 0.000 -1.313 0.366) 1.363 9.678 ( 0.000 -1.699 -2.492) 3.016 9.786 ( 0.000 -2.767 -1.363) 3.084 9.868 ( 0.000 -8.552 -0.424) 8.563 9.935 ( 0.000 -7.360 -0.547) 7.381 9.955 ( 0.000 3.528 -3.119) 4.709 10.306 ( 0.000 4.827 -5.658) 7.438 10.399 ( 0.000 3.907 3.064) 4.965 10.630 ( 0.000 4.863 2.763) 5.593 10.893 ( 0.000 -2.938 2.522) 3.872 10.957 ( 0.000 -2.029 0.806) 2.183 11.194 ( 0.000 -5.539 4.724) 7.280 11.353 ( 0.000 -1.550 1.382) 2.076 ======================= Grid point 28 (14/32) ======================= q-point: ( 0.33 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 10.167 13.364 3.145) 17.083 0.951 ( -6.647 4.868 -0.552) 8.257 1.047 ( 0.931 5.399 1.304) 5.632 1.089 ( -0.751 9.196 2.702) 9.614 1.173 ( -3.241 8.894 2.626) 9.823 1.267 ( -6.573 7.261 3.110) 10.276 1.398 ( 1.498 4.394 0.376) 4.657 1.423 ( -0.441 4.319 1.116) 4.483 1.615 ( 7.157 3.145 -1.231) 7.914 1.746 ( -4.398 4.532 -1.103) 6.411 1.909 ( 4.687 15.185 -0.240) 15.893 1.948 ( 3.094 -9.857 -0.103) 10.331 2.058 ( 12.232 3.823 0.022) 12.815 2.286 ( -4.298 14.131 0.733) 14.788 2.371 ( 1.317 -2.307 0.842) 2.787 2.499 ( 4.826 -3.862 0.671) 6.217 2.746 ( -15.124 -4.217 0.501) 15.709 2.901 ( -19.381 6.543 -0.521) 20.463 3.142 ( 7.810 -0.786 -0.250) 7.853 3.231 ( 4.415 1.698 -0.835) 4.804 3.429 ( 1.390 4.861 0.033) 5.056 3.492 ( -0.852 7.313 -0.007) 7.362 3.632 ( 4.335 -4.210 -1.450) 6.214 3.683 ( 0.408 -4.671 -1.402) 4.894 3.868 ( 2.956 -3.945 0.002) 4.930 4.033 ( -4.286 -1.184 -1.149) 4.593 4.109 ( 0.734 0.354 -0.269) 0.858 4.197 ( -1.491 2.824 -0.813) 3.295 4.254 ( 3.065 -2.877 0.005) 4.204 4.355 ( -6.138 -2.371 0.546) 6.603 4.454 ( 10.171 -4.952 -0.640) 11.331 4.522 ( 0.151 4.413 -1.192) 4.574 4.551 ( 0.149 2.050 0.019) 2.056 4.639 ( -0.290 -7.078 -1.289) 7.200 4.673 ( -2.973 3.874 -0.106) 4.884 4.709 ( -1.856 1.766 0.193) 2.570 4.924 ( 1.386 -2.374 -1.023) 2.933 4.965 ( 0.095 -0.597 0.432) 0.743 5.070 ( 2.334 -4.496 0.277) 5.073 5.123 ( -1.975 3.446 0.341) 3.986 5.156 ( 1.186 -4.380 0.759) 4.601 5.203 ( -2.028 -1.325 0.945) 2.600 5.498 ( 2.716 1.606 0.464) 3.189 5.561 ( -2.760 2.829 0.005) 3.953 5.929 ( 1.242 -1.678 0.189) 2.096 5.974 ( -2.514 -5.752 0.077) 6.278 6.137 ( -0.179 0.047 0.000) 0.184 6.159 ( -1.857 -1.430 -0.109) 2.347 6.270 ( 0.491 -1.281 -0.155) 1.380 6.274 ( 0.040 -1.924 -0.035) 1.925 6.446 ( 1.152 -6.680 0.493) 6.797 6.455 ( 0.404 -10.712 0.353) 10.726 6.733 ( 2.469 3.587 0.582) 4.393 6.781 ( -1.772 6.256 0.268) 6.507 6.969 ( 3.225 3.623 0.118) 4.852 6.986 ( 1.163 -2.690 -0.011) 2.931 7.066 ( -2.903 -1.665 -0.129) 3.349 7.081 ( -3.328 2.623 0.123) 4.240 7.140 ( 0.978 -1.891 -0.387) 2.164 7.209 ( -4.670 -4.695 -0.072) 6.622 7.349 ( 2.123 -2.277 0.189) 3.119 7.378 ( -0.021 -2.709 -0.066) 2.710 7.530 ( 7.122 0.001 -0.927) 7.182 7.577 ( 1.098 2.310 0.227) 2.568 7.655 ( 2.255 0.008 -0.412) 2.292 7.747 ( -4.341 -3.989 -0.918) 5.966 7.823 ( 3.505 0.372 0.224) 3.532 7.921 ( -5.240 3.802 0.194) 6.476 8.064 ( 1.083 3.040 -0.056) 3.228 8.071 ( 0.333 1.943 0.272) 1.990 8.161 ( 0.133 1.407 -0.239) 1.434 8.176 ( -0.810 1.333 -0.442) 1.621 8.215 ( 1.161 0.664 0.390) 1.394 8.235 ( -0.709 -0.326 0.575) 0.969 8.559 ( 1.936 0.333 -0.585) 2.050 8.605 ( -2.145 1.470 -0.434) 2.636 8.709 ( 0.197 -1.880 -1.753) 2.578 8.717 ( -0.541 -1.416 -2.365) 2.809 9.073 ( 3.725 5.558 -0.061) 6.691 9.143 ( -1.306 4.011 -0.867) 4.307 9.225 ( -0.936 3.479 -0.288) 3.614 9.260 ( -3.017 0.154 -1.167) 3.238 9.575 ( 1.667 -1.034 -0.167) 1.969 9.603 ( -0.871 -1.175 0.143) 1.470 9.708 ( 2.388 -2.159 -2.214) 3.907 9.758 ( -2.173 -2.765 -1.652) 3.886 9.886 ( 1.379 -8.077 -0.464) 8.207 9.916 ( -1.357 -7.425 -0.608) 7.573 10.017 ( 5.506 3.939 -2.828) 7.337 10.167 ( -8.290 4.629 -3.006) 9.959 10.502 ( 5.408 4.561 1.518) 7.235 10.594 ( -3.283 4.851 2.384) 6.324 10.906 ( 1.225 -3.022 2.444) 4.075 10.938 ( -1.575 -2.769 1.785) 3.652 11.235 ( 3.587 -3.627 3.206) 6.025 11.315 ( -3.390 -1.979 1.762) 4.302 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.00 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 0.000 12.210 1.723) 12.331 0.977 ( 0.000 -0.481 -0.841) 0.969 1.049 ( 0.000 -0.257 2.285) 2.300 1.330 ( 0.000 8.646 2.001) 8.875 1.382 ( 0.000 0.766 0.288) 0.819 1.431 ( 0.000 3.637 -0.098) 3.638 1.522 ( 0.000 3.230 0.142) 3.233 1.535 ( 0.000 0.038 1.456) 1.457 1.577 ( 0.000 -12.392 -0.001) 12.392 1.700 ( 0.000 -3.416 2.118) 4.020 1.764 ( 0.000 17.703 1.614) 17.776 1.862 ( 0.000 2.314 -2.488) 3.398 2.147 ( 0.000 -18.720 0.862) 18.740 2.295 ( 0.000 12.019 0.672) 12.037 2.563 ( 0.000 14.622 -0.580) 14.634 2.685 ( 0.000 -0.155 0.577) 0.597 2.808 ( 0.000 -5.959 0.739) 6.005 2.925 ( 0.000 -2.125 -2.985) 3.664 3.054 ( 0.000 0.904 -0.216) 0.929 3.308 ( 0.000 2.127 0.017) 2.127 3.493 ( 0.000 -1.002 -2.071) 2.300 3.599 ( 0.000 0.631 -1.755) 1.866 3.612 ( 0.000 3.353 0.376) 3.374 3.704 ( 0.000 8.428 0.910) 8.477 3.883 ( 0.000 0.836 0.951) 1.266 3.980 ( 0.000 -6.596 -0.462) 6.612 4.059 ( 0.000 -6.816 0.375) 6.827 4.078 ( 0.000 4.147 -0.390) 4.165 4.093 ( 0.000 -4.946 0.765) 5.004 4.420 ( 0.000 2.885 -2.792) 4.015 4.424 ( 0.000 -3.869 -2.135) 4.419 4.463 ( 0.000 -1.611 0.433) 1.668 4.637 ( 0.000 2.097 -0.689) 2.208 4.645 ( 0.000 5.463 1.846) 5.767 4.764 ( 0.000 -0.419 -1.169) 1.242 4.769 ( 0.000 -4.768 0.749) 4.826 4.783 ( 0.000 0.882 -0.159) 0.896 4.839 ( 0.000 -1.984 -1.271) 2.356 4.973 ( 0.000 -1.809 1.307) 2.232 5.064 ( 0.000 -2.874 -0.584) 2.932 5.200 ( 0.000 -0.632 1.317) 1.461 5.377 ( 0.000 9.231 -0.274) 9.235 5.471 ( 0.000 0.386 0.886) 0.966 5.650 ( 0.000 2.225 -0.025) 2.225 5.800 ( 0.000 -9.713 -0.330) 9.718 5.918 ( 0.000 -0.194 0.023) 0.195 6.156 ( 0.000 -0.119 0.916) 0.924 6.173 ( 0.000 -0.310 0.066) 0.317 6.210 ( 0.000 -7.418 0.253) 7.422 6.213 ( 0.000 -1.260 0.091) 1.264 6.275 ( 0.000 0.718 0.020) 0.718 6.389 ( 0.000 -0.854 -0.005) 0.854 6.744 ( 0.000 1.498 0.589) 1.610 6.909 ( 0.000 -1.729 -0.082) 1.731 6.952 ( 0.000 5.837 0.305) 5.845 7.011 ( 0.000 2.288 0.052) 2.289 7.087 ( 0.000 0.609 -0.147) 0.626 7.103 ( 0.000 -0.799 -1.098) 1.358 7.136 ( 0.000 -2.374 0.229) 2.385 7.164 ( 0.000 -4.732 0.003) 4.732 7.330 ( 0.000 -0.906 -0.167) 0.921 7.355 ( 0.000 -0.212 0.064) 0.222 7.357 ( 0.000 0.074 0.584) 0.588 7.563 ( 0.000 0.049 0.387) 0.390 7.678 ( 0.000 0.922 -0.095) 0.927 7.736 ( 0.000 -1.363 -0.379) 1.415 7.783 ( 0.000 0.001 0.351) 0.351 8.053 ( 0.000 -0.365 0.719) 0.807 8.085 ( 0.000 1.959 0.352) 1.990 8.117 ( 0.000 2.549 0.097) 2.551 8.179 ( 0.000 0.649 -0.272) 0.703 8.209 ( 0.000 0.190 -0.509) 0.544 8.221 ( 0.000 -0.969 0.364) 1.035 8.249 ( 0.000 2.377 -0.077) 2.378 8.571 ( 0.000 2.663 -0.796) 2.780 8.642 ( 0.000 -1.911 -0.874) 2.102 8.659 ( 0.000 -3.569 -0.950) 3.694 8.674 ( 0.000 0.921 -0.127) 0.930 9.146 ( 0.000 4.592 0.004) 4.592 9.183 ( 0.000 1.146 -1.647) 2.006 9.295 ( 0.000 -0.226 -2.425) 2.436 9.373 ( 0.000 4.090 -0.013) 4.090 9.532 ( 0.000 -0.802 0.042) 0.803 9.591 ( 0.000 -0.550 0.281) 0.618 9.650 ( 0.000 -1.190 -2.587) 2.848 9.710 ( 0.000 -4.930 -0.221) 4.935 9.743 ( 0.000 -1.182 -1.531) 1.935 9.796 ( 0.000 -4.848 -0.294) 4.857 10.007 ( 0.000 1.390 -3.179) 3.469 10.375 ( 0.000 1.775 -4.563) 4.896 10.467 ( 0.000 2.135 3.367) 3.986 10.712 ( 0.000 2.498 2.880) 3.812 10.837 ( 0.000 -1.824 2.617) 3.190 10.925 ( 0.000 -0.847 0.509) 0.988 11.106 ( 0.000 -2.589 3.428) 4.295 11.329 ( 0.000 -0.694 1.303) 1.476 ======================= Grid point 31 (16/32) ======================= q-point: ( 0.33 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 2.192 5.158 -0.007) 5.604 0.980 ( 0.078 0.150 -0.653) 0.674 1.112 ( 7.968 6.247 2.386) 10.402 1.341 ( -4.598 6.381 0.224) 7.869 1.342 ( 0.419 4.719 1.601) 5.001 1.404 ( -13.028 6.808 1.476) 14.774 1.455 ( 0.674 2.197 0.481) 2.348 1.489 ( -1.792 1.980 0.369) 2.696 1.680 ( 8.924 -8.716 -0.208) 12.476 1.746 ( 14.453 4.901 1.320) 15.318 1.819 ( 7.577 2.306 0.101) 7.920 1.905 ( -5.172 -6.987 0.500) 8.708 2.178 ( -9.358 0.233 0.562) 9.378 2.275 ( -20.316 -3.899 0.526) 20.693 2.465 ( 25.018 -0.272 -0.108) 25.019 2.619 ( 3.371 11.082 -0.012) 11.584 2.723 ( -5.685 2.762 0.699) 6.359 2.994 ( -18.986 2.360 -1.144) 19.166 3.139 ( 6.445 0.116 -0.150) 6.448 3.260 ( -3.529 0.921 -0.168) 3.651 3.504 ( 11.264 1.523 -0.686) 11.388 3.555 ( 4.042 -1.935 -1.707) 4.796 3.599 ( -1.199 -1.541 -1.874) 2.706 3.703 ( -0.632 8.888 0.703) 8.939 3.839 ( -2.076 0.896 0.674) 2.360 3.929 ( -10.994 -7.408 -0.496) 13.267 4.143 ( 4.762 -3.978 0.855) 6.263 4.165 ( 6.247 3.537 -0.490) 7.196 4.235 ( 7.843 -0.787 -0.987) 7.944 4.305 ( -9.728 -1.411 -0.004) 9.829 4.341 ( -0.688 -3.987 -0.708) 4.107 4.459 ( -5.218 -6.688 -1.111) 8.556 4.565 ( 5.335 1.144 -0.769) 5.510 4.658 ( -2.992 3.936 -0.531) 4.973 4.752 ( 0.507 2.397 -0.294) 2.467 4.768 ( -0.839 2.304 -0.112) 2.455 4.880 ( 4.072 -1.523 -1.186) 4.506 4.956 ( 0.889 -2.222 0.323) 2.415 5.005 ( 7.357 1.273 0.710) 7.500 5.077 ( 4.052 -3.356 0.508) 5.285 5.157 ( -4.558 -0.907 1.305) 4.827 5.231 ( -9.146 3.521 0.520) 9.814 5.558 ( 4.348 3.870 0.224) 5.825 5.628 ( -2.257 3.051 0.027) 3.796 5.807 ( 1.155 -8.279 -0.138) 8.360 5.865 ( -4.024 -3.693 -0.032) 5.462 6.129 ( -0.805 -1.161 0.024) 1.413 6.137 ( -1.187 -0.089 0.400) 1.256 6.239 ( 2.413 -0.108 0.112) 2.418 6.277 ( -0.408 0.632 0.245) 0.791 6.284 ( 3.123 -4.690 0.461) 5.654 6.345 ( -3.141 -2.879 0.201) 4.266 6.805 ( 4.783 2.297 0.488) 5.328 6.896 ( -2.955 2.218 0.300) 3.707 6.951 ( 1.866 1.506 -0.034) 2.398 7.013 ( -2.285 1.627 -0.039) 2.805 7.054 ( -0.307 -1.090 -0.059) 1.134 7.064 ( -1.093 -1.975 -0.033) 2.257 7.130 ( -1.533 -2.001 -0.001) 2.521 7.143 ( -1.455 0.074 -0.186) 1.469 7.303 ( 0.689 -1.458 0.224) 1.628 7.327 ( -0.718 -1.677 -0.100) 1.827 7.523 ( 8.651 -0.207 -0.379) 8.662 7.615 ( 2.672 1.358 0.052) 2.998 7.668 ( -0.998 0.545 -0.112) 1.143 7.685 ( -4.521 -1.927 -0.442) 4.935 7.836 ( 5.435 0.462 0.513) 5.478 7.983 ( -7.378 1.799 0.458) 7.608 8.075 ( 1.778 -0.235 0.624) 1.899 8.110 ( -1.227 0.668 0.264) 1.422 8.185 ( 0.511 0.545 -0.232) 0.783 8.199 ( -0.742 0.446 -0.354) 0.935 8.240 ( 0.916 0.636 0.096) 1.120 8.249 ( -0.116 1.912 -0.037) 1.916 8.586 ( 1.372 2.056 -0.737) 2.579 8.620 ( -1.691 0.217 -0.713) 1.848 8.664 ( 0.471 -2.927 -0.815) 3.075 8.673 ( -0.247 -1.165 -0.453) 1.274 9.194 ( 3.574 4.566 -0.514) 5.821 9.200 ( 1.804 1.725 -1.447) 2.885 9.260 ( -2.113 -0.391 -1.810) 2.810 9.314 ( -4.803 3.796 -0.098) 6.122 9.558 ( 1.752 -0.588 -0.145) 1.854 9.584 ( -0.729 -0.508 0.054) 0.890 9.667 ( 1.381 -1.927 -2.176) 3.218 9.696 ( -1.226 -3.277 -1.192) 3.696 9.753 ( 0.966 -2.960 -0.782) 3.211 9.779 ( -1.332 -4.342 -0.366) 4.557 10.078 ( 6.186 1.623 -2.859) 7.006 10.236 ( -8.378 1.835 -2.574) 8.955 10.578 ( 5.839 2.300 1.751) 6.515 10.675 ( -3.385 2.522 2.485) 4.898 10.849 ( 1.193 -1.888 2.388) 3.270 10.888 ( -2.404 -1.652 1.607) 3.330 11.178 ( 5.383 -1.591 2.327) 6.076 11.284 ( -4.090 -0.879 1.532) 4.456 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 0.000 0.000 5.619) 5.619 0.551 ( 0.000 0.000 9.634) 9.634 0.753 ( 0.000 0.000 14.162) 14.162 1.047 ( 0.000 0.000 1.358) 1.358 1.139 ( 0.000 0.000 1.161) 1.161 1.142 ( 0.000 0.000 1.704) 1.704 1.255 ( 0.000 0.000 -3.138) 3.138 1.328 ( 0.000 0.000 -0.306) 0.306 1.398 ( 0.000 0.000 0.851) 0.851 1.481 ( 0.000 0.000 -1.429) 1.429 1.585 ( 0.000 0.000 1.401) 1.401 1.617 ( 0.000 0.000 -0.805) 0.805 2.211 ( 0.000 0.000 1.880) 1.880 2.335 ( 0.000 0.000 -0.457) 0.457 2.439 ( 0.000 0.000 0.437) 0.437 2.790 ( 0.000 0.000 2.229) 2.229 2.807 ( 0.000 0.000 -4.143) 4.143 2.884 ( 0.000 0.000 0.025) 0.025 2.927 ( 0.000 0.000 -1.473) 1.473 3.145 ( 0.000 0.000 1.221) 1.221 3.422 ( 0.000 0.000 1.333) 1.333 3.502 ( 0.000 0.000 -0.632) 0.632 3.579 ( 0.000 0.000 -2.536) 2.536 3.725 ( 0.000 0.000 -0.125) 0.125 3.861 ( 0.000 0.000 -5.178) 5.178 3.924 ( 0.000 0.000 -0.027) 0.027 4.127 ( 0.000 0.000 -0.460) 0.460 4.148 ( 0.000 0.000 1.217) 1.217 4.166 ( 0.000 0.000 -0.752) 0.752 4.243 ( 0.000 0.000 -1.589) 1.589 4.471 ( 0.000 0.000 0.546) 0.546 4.550 ( 0.000 0.000 -1.401) 1.401 4.581 ( 0.000 0.000 3.392) 3.392 4.688 ( 0.000 0.000 0.300) 0.300 4.819 ( 0.000 0.000 0.141) 0.141 4.820 ( 0.000 0.000 0.441) 0.441 4.930 ( 0.000 0.000 -0.712) 0.712 4.953 ( 0.000 0.000 -0.726) 0.726 4.993 ( 0.000 0.000 -2.421) 2.421 5.123 ( 0.000 0.000 0.856) 0.856 5.231 ( 0.000 0.000 -0.342) 0.342 5.377 ( 0.000 0.000 1.687) 1.687 5.509 ( 0.000 0.000 -0.175) 0.175 5.548 ( 0.000 0.000 0.923) 0.923 5.906 ( 0.000 0.000 0.429) 0.429 6.078 ( 0.000 0.000 -0.371) 0.371 6.106 ( 0.000 0.000 -0.467) 0.467 6.250 ( 0.000 0.000 0.118) 0.118 6.254 ( 0.000 0.000 -0.090) 0.090 6.349 ( 0.000 0.000 0.067) 0.067 6.588 ( 0.000 0.000 -0.155) 0.155 6.705 ( 0.000 0.000 0.074) 0.074 6.789 ( 0.000 0.000 -0.019) 0.019 6.800 ( 0.000 0.000 0.857) 0.857 6.808 ( 0.000 0.000 1.412) 1.412 6.818 ( 0.000 0.000 -0.116) 0.116 7.030 ( 0.000 0.000 -0.288) 0.288 7.180 ( 0.000 0.000 -0.178) 0.178 7.276 ( 0.000 0.000 0.577) 0.577 7.345 ( 0.000 0.000 0.599) 0.599 7.359 ( 0.000 0.000 1.044) 1.044 7.380 ( 0.000 0.000 -0.391) 0.391 7.417 ( 0.000 0.000 0.260) 0.260 7.441 ( 0.000 0.000 0.461) 0.461 7.539 ( 0.000 0.000 -1.786) 1.786 7.801 ( 0.000 0.000 0.381) 0.381 7.852 ( 0.000 0.000 0.269) 0.269 7.880 ( 0.000 0.000 0.466) 0.466 7.924 ( 0.000 0.000 -3.852) 3.852 8.028 ( 0.000 0.000 0.408) 0.408 8.106 ( 0.000 0.000 -0.328) 0.328 8.163 ( 0.000 0.000 -0.743) 0.743 8.211 ( 0.000 0.000 0.693) 0.693 8.290 ( 0.000 0.000 0.739) 0.739 8.438 ( 0.000 0.000 -0.379) 0.379 8.546 ( 0.000 0.000 -0.858) 0.858 8.578 ( 0.000 0.000 -0.282) 0.282 8.819 ( 0.000 0.000 -2.487) 2.487 8.935 ( 0.000 0.000 0.486) 0.486 9.065 ( 0.000 0.000 0.122) 0.122 9.077 ( 0.000 0.000 -0.234) 0.234 9.317 ( 0.000 0.000 -0.334) 0.334 9.580 ( 0.000 0.000 0.095) 0.095 9.667 ( 0.000 0.000 0.531) 0.531 9.723 ( 0.000 0.000 -2.609) 2.609 9.729 ( 0.000 0.000 -3.200) 3.200 9.852 ( 0.000 0.000 -1.094) 1.094 10.019 ( 0.000 0.000 -2.204) 2.204 10.059 ( 0.000 0.000 -0.875) 0.875 10.097 ( 0.000 0.000 -1.138) 1.138 10.356 ( 0.000 0.000 2.867) 2.867 10.540 ( 0.000 0.000 2.796) 2.796 10.983 ( 0.000 0.000 0.645) 0.645 11.078 ( 0.000 0.000 3.162) 3.162 11.435 ( 0.000 0.000 1.771) 1.771 11.491 ( 0.000 0.000 0.984) 0.984 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 20.376 0.000 2.942) 20.587 0.647 ( 3.506 0.000 8.974) 9.634 0.769 ( -7.253 0.000 4.230) 8.396 0.993 ( -14.719 0.000 1.668) 14.813 1.059 ( 8.745 0.000 2.463) 9.086 1.176 ( 0.415 0.000 1.352) 1.414 1.277 ( 10.347 0.000 5.761) 11.842 1.324 ( -0.171 0.000 -0.003) 0.171 1.338 ( -2.183 0.000 0.436) 2.226 1.490 ( -2.071 0.000 2.191) 3.015 1.572 ( 4.909 0.000 -3.234) 5.878 1.912 ( -3.903 0.000 0.027) 3.903 2.046 ( 0.733 0.000 -1.373) 1.556 2.361 ( 10.356 0.000 1.222) 10.427 2.461 ( 12.602 0.000 0.026) 12.602 2.547 ( -25.137 0.000 -0.429) 25.141 2.598 ( -11.798 0.000 0.956) 11.837 2.791 ( -15.462 0.000 0.032) 15.462 3.148 ( 17.434 0.000 -1.825) 17.530 3.208 ( 8.023 0.000 0.969) 8.081 3.363 ( -5.773 0.000 1.263) 5.910 3.418 ( -8.307 0.000 -0.823) 8.347 3.741 ( 9.668 0.000 -3.314) 10.220 3.857 ( -1.573 0.000 -4.670) 4.927 3.906 ( 9.100 0.000 -0.336) 9.106 3.939 ( 1.451 0.000 -0.044) 1.452 4.113 ( 2.558 0.000 0.312) 2.577 4.129 ( 0.201 0.000 -1.086) 1.105 4.146 ( -1.427 0.000 -0.894) 1.684 4.316 ( 7.583 0.000 -0.492) 7.599 4.356 ( -14.143 0.000 -0.780) 14.165 4.554 ( 3.798 0.000 2.129) 4.354 4.556 ( -14.370 0.000 0.063) 14.371 4.605 ( -1.604 0.000 2.109) 2.649 4.734 ( 6.824 0.000 -0.340) 6.832 4.822 ( -1.044 0.000 -1.627) 1.933 4.986 ( 1.307 0.000 -1.208) 1.779 5.024 ( 2.515 0.000 -0.112) 2.518 5.124 ( -0.713 0.000 0.295) 0.771 5.154 ( 10.918 0.000 -0.057) 10.918 5.154 ( -4.871 0.000 -0.304) 4.880 5.326 ( -5.342 0.000 0.817) 5.405 5.512 ( 0.632 0.000 0.468) 0.786 5.534 ( -1.151 0.000 0.951) 1.493 5.946 ( 3.507 0.000 0.206) 3.513 6.036 ( -4.456 0.000 -0.039) 4.456 6.136 ( 3.508 0.000 -0.430) 3.535 6.212 ( -3.263 0.000 0.015) 3.263 6.278 ( 2.072 0.000 -0.052) 2.072 6.326 ( -2.074 0.000 0.024) 2.074 6.639 ( 4.030 0.000 -0.226) 4.036 6.724 ( 1.644 0.000 0.034) 1.645 6.727 ( -4.111 0.000 -0.126) 4.113 6.764 ( -1.957 0.000 -0.009) 1.957 6.819 ( 1.073 0.000 1.381) 1.749 6.841 ( -0.488 0.000 0.685) 0.841 7.065 ( 3.016 0.000 -0.232) 3.025 7.137 ( -3.410 0.000 -0.142) 3.413 7.323 ( 3.824 0.000 0.531) 3.861 7.361 ( 1.111 0.000 0.300) 1.150 7.378 ( -0.369 0.000 -0.144) 0.396 7.396 ( 0.984 0.000 0.555) 1.130 7.407 ( -0.660 0.000 0.530) 0.847 7.473 ( -2.149 0.000 -0.167) 2.155 7.672 ( 13.368 0.000 -6.919) 15.052 7.806 ( 0.518 0.000 0.380) 0.642 7.824 ( -1.291 0.000 0.370) 1.343 7.875 ( -5.448 0.000 -5.496) 7.738 7.928 ( 3.143 0.000 0.329) 3.161 7.994 ( -2.867 0.000 0.333) 2.886 8.112 ( 0.653 0.000 -0.306) 0.721 8.135 ( -1.567 0.000 -0.386) 1.614 8.239 ( 1.826 0.000 0.535) 1.903 8.274 ( -1.419 0.000 0.681) 1.574 8.476 ( 3.145 0.000 -0.270) 3.157 8.544 ( -2.892 0.000 -0.225) 2.901 8.588 ( 4.286 0.000 -1.163) 4.441 8.716 ( -7.181 0.000 -2.109) 7.485 8.966 ( 2.730 0.000 0.325) 2.749 9.030 ( -2.922 0.000 0.143) 2.925 9.163 ( 5.819 0.000 -0.295) 5.826 9.270 ( -4.086 0.000 -0.272) 4.095 9.606 ( 2.044 0.000 0.085) 2.045 9.648 ( -1.679 0.000 0.364) 1.718 9.755 ( 2.385 0.000 -2.686) 3.592 9.789 ( 5.784 0.000 -2.372) 6.251 9.815 ( -2.928 0.000 -1.580) 3.327 9.930 ( -6.876 0.000 -2.078) 7.183 10.070 ( 0.820 0.000 -0.900) 1.218 10.088 ( -0.787 0.000 -1.039) 1.303 10.420 ( 4.669 0.000 2.653) 5.370 10.507 ( -3.126 0.000 2.719) 4.143 11.015 ( 2.558 0.000 1.272) 2.857 11.063 ( -1.613 0.000 2.492) 2.969 11.426 ( -0.397 0.000 2.437) 2.469 11.445 ( -2.507 0.000 2.930) 3.856 ======================= Grid point 45 (19/32) ======================= q-point: ( 0.00 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 4.169 10.836) 11.610 0.761 ( 0.000 17.080 7.289) 18.570 0.900 ( 0.000 22.918 1.912) 22.998 1.044 ( 0.000 0.706 1.622) 1.769 1.183 ( 0.000 4.264 1.397) 4.487 1.199 ( 0.000 -1.662 0.060) 1.663 1.241 ( 0.000 6.993 1.714) 7.200 1.435 ( 0.000 11.223 -1.279) 11.296 1.461 ( 0.000 2.221 0.674) 2.321 1.548 ( 0.000 1.347 1.058) 1.713 1.642 ( 0.000 2.683 -1.340) 2.999 1.674 ( 0.000 15.968 -0.659) 15.982 2.045 ( 0.000 -10.685 1.787) 10.833 2.190 ( 0.000 -11.970 -0.530) 11.982 2.571 ( 0.000 7.654 0.677) 7.684 2.751 ( 0.000 -5.267 1.659) 5.523 2.825 ( 0.000 1.237 -3.802) 3.998 2.951 ( 0.000 2.267 -1.226) 2.578 3.023 ( 0.000 10.467 0.098) 10.467 3.112 ( 0.000 -2.697 0.999) 2.876 3.432 ( 0.000 1.118 1.033) 1.522 3.453 ( 0.000 -2.394 0.010) 2.394 3.559 ( 0.000 -1.797 -2.405) 3.002 3.658 ( 0.000 -3.938 -1.554) 4.234 3.936 ( 0.000 1.260 -0.105) 1.264 3.976 ( 0.000 7.892 -3.694) 8.713 4.032 ( 0.000 -5.861 0.266) 5.867 4.178 ( 0.000 3.288 -0.510) 3.327 4.247 ( 0.000 2.099 0.725) 2.220 4.296 ( 0.000 4.637 -1.756) 4.959 4.408 ( 0.000 -5.434 0.276) 5.441 4.552 ( 0.000 0.058 -2.019) 2.020 4.579 ( 0.000 0.150 3.358) 3.362 4.666 ( 0.000 -3.509 0.283) 3.520 4.739 ( 0.000 -3.892 0.420) 3.915 4.808 ( 0.000 -0.553 0.172) 0.579 4.915 ( 0.000 -3.558 -0.706) 3.627 4.954 ( 0.000 -3.469 -2.397) 4.217 4.999 ( 0.000 6.048 -0.604) 6.079 5.174 ( 0.000 2.130 0.758) 2.260 5.209 ( 0.000 -0.995 -0.228) 1.021 5.299 ( 0.000 -6.983 1.787) 7.208 5.512 ( 0.000 -0.865 0.931) 1.271 5.543 ( 0.000 0.952 -0.111) 0.958 5.914 ( 0.000 0.570 0.336) 0.662 6.067 ( 0.000 -1.346 -0.438) 1.415 6.132 ( 0.000 2.091 -0.023) 2.091 6.218 ( 0.000 -1.956 0.040) 1.957 6.258 ( 0.000 0.197 -0.157) 0.251 6.347 ( 0.000 -2.228 0.131) 2.232 6.532 ( 0.000 -4.799 0.081) 4.800 6.689 ( 0.000 -9.333 0.456) 9.344 6.697 ( 0.000 0.858 0.037) 0.859 6.713 ( 0.000 -0.379 0.590) 0.701 6.837 ( 0.000 3.580 0.831) 3.675 7.011 ( 0.000 9.166 -0.025) 9.166 7.024 ( 0.000 -1.258 -0.897) 1.545 7.156 ( 0.000 -2.183 -0.274) 2.200 7.173 ( 0.000 -4.827 -0.155) 4.829 7.359 ( 0.000 0.322 0.871) 0.928 7.363 ( 0.000 0.471 0.280) 0.548 7.395 ( 0.000 -3.822 0.266) 3.831 7.406 ( 0.000 -1.436 0.269) 1.461 7.522 ( 0.000 5.646 -0.033) 5.646 7.552 ( 0.000 2.679 -1.217) 2.943 7.797 ( 0.000 -0.289 0.411) 0.503 7.863 ( 0.000 -4.815 -2.801) 5.571 7.898 ( 0.000 4.344 -0.494) 4.372 7.920 ( 0.000 3.832 0.360) 3.849 8.042 ( 0.000 1.396 0.317) 1.431 8.131 ( 0.000 2.039 -0.340) 2.067 8.158 ( 0.000 -0.102 -0.499) 0.510 8.201 ( 0.000 -0.647 0.749) 0.990 8.281 ( 0.000 -0.836 0.719) 1.103 8.513 ( 0.000 5.634 -0.835) 5.696 8.530 ( 0.000 -1.029 -0.905) 1.370 8.623 ( 0.000 3.004 -2.157) 3.698 8.766 ( 0.000 -4.071 -2.008) 4.539 8.959 ( 0.000 2.364 0.441) 2.405 9.087 ( 0.000 0.943 -0.544) 1.089 9.131 ( 0.000 5.290 -0.089) 5.291 9.300 ( 0.000 -1.470 -0.506) 1.555 9.570 ( 0.000 -0.905 0.040) 0.905 9.652 ( 0.000 -1.314 0.597) 1.443 9.663 ( 0.000 -2.549 -2.836) 3.813 9.806 ( 0.000 4.098 -2.957) 5.054 9.817 ( 0.000 -2.927 -1.401) 3.245 10.003 ( 0.000 -5.272 -0.776) 5.329 10.044 ( 0.000 -3.832 -0.989) 3.958 10.088 ( 0.000 4.637 -3.096) 5.575 10.389 ( 0.000 2.989 2.883) 4.153 10.586 ( 0.000 3.994 2.444) 4.682 10.970 ( 0.000 -1.143 0.797) 1.393 11.052 ( 0.000 -2.400 3.002) 3.843 11.420 ( 0.000 -4.286 2.314) 4.871 11.420 ( 0.000 -2.990 2.096) 3.651 ======================= Grid point 46 (20/32) ======================= q-point: ( 0.33 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 1.749 4.077 8.104) 9.239 0.740 ( 0.949 10.458 2.546) 10.805 0.946 ( -1.851 11.527 4.424) 12.485 1.063 ( 0.345 4.068 1.214) 4.259 1.118 ( -2.217 2.698 1.289) 3.722 1.187 ( -4.557 4.712 1.410) 6.705 1.298 ( 7.942 4.045 3.369) 9.529 1.396 ( -3.831 3.845 1.764) 5.707 1.485 ( 4.788 12.499 1.545) 13.473 1.564 ( -2.854 5.652 -1.575) 6.525 1.585 ( 8.415 5.601 -1.593) 10.233 1.937 ( -2.570 3.266 0.223) 4.162 2.043 ( 7.543 0.089 -1.016) 7.612 2.274 ( 1.090 -7.896 0.175) 7.973 2.409 ( 8.986 0.576 0.855) 9.045 2.587 ( -9.506 -1.443 1.103) 9.678 2.724 ( -17.077 9.623 -0.250) 19.603 2.802 ( -16.189 0.129 0.158) 16.190 3.159 ( 13.890 0.815 -1.353) 13.979 3.181 ( 9.170 -1.783 -0.021) 9.342 3.375 ( -5.011 1.485 1.124) 5.346 3.411 ( -4.762 0.683 -0.136) 4.813 3.684 ( 6.767 -4.399 -2.715) 8.516 3.748 ( 2.242 -5.811 -2.830) 6.841 3.973 ( 2.741 -4.524 -0.463) 5.310 3.981 ( 3.058 1.175 -0.620) 3.334 4.037 ( 1.033 6.596 -2.013) 6.973 4.114 ( -5.273 -1.045 -0.943) 5.458 4.262 ( 2.490 4.220 0.236) 4.905 4.354 ( 4.687 2.985 -0.556) 5.585 4.402 ( -8.493 3.635 -0.476) 9.251 4.522 ( 0.243 -2.449 0.445) 2.501 4.554 ( -3.427 -0.624 0.769) 3.568 4.612 ( -0.911 1.164 1.477) 2.090 4.707 ( 2.136 -2.455 -0.335) 3.271 4.769 ( -2.067 -4.808 -1.544) 5.456 4.953 ( 1.590 -2.618 -1.142) 3.268 5.001 ( 1.674 -1.802 0.067) 2.460 5.088 ( 3.965 -0.429 -0.018) 3.989 5.130 ( -3.368 -1.717 -0.226) 3.787 5.215 ( 2.734 2.258 0.476) 3.578 5.284 ( -2.290 -4.166 1.135) 4.887 5.509 ( 0.039 -0.443 0.755) 0.877 5.524 ( -1.324 0.240 0.314) 1.382 5.949 ( 3.292 0.069 0.322) 3.308 6.037 ( -4.281 -0.513 0.212) 4.317 6.131 ( 2.190 -0.120 -0.385) 2.226 6.189 ( -2.540 -1.680 -0.071) 3.046 6.278 ( 1.790 -0.257 -0.129) 1.813 6.323 ( -2.095 -1.408 -0.052) 2.524 6.580 ( 3.480 -4.493 0.050) 5.683 6.644 ( -2.506 -4.421 -0.028) 5.082 6.721 ( 0.739 -1.036 0.672) 1.439 6.728 ( 0.556 -3.090 0.468) 3.174 6.872 ( 3.229 5.116 0.583) 6.078 6.956 ( -4.256 7.734 0.175) 8.829 7.043 ( 2.330 -1.918 -0.262) 3.030 7.111 ( -3.570 -2.292 -0.179) 4.246 7.216 ( 3.605 -5.263 0.012) 6.380 7.301 ( -4.100 -4.065 0.078) 5.774 7.389 ( 2.759 -1.059 0.393) 2.982 7.423 ( 0.298 -1.137 0.277) 1.208 7.479 ( 2.286 3.550 -0.206) 4.227 7.510 ( -1.279 4.380 0.025) 4.563 7.641 ( 8.914 -1.429 -3.440) 9.661 7.795 ( -2.822 -2.429 -1.109) 3.885 7.823 ( -1.407 -1.763 -1.953) 2.984 7.850 ( -2.247 2.504 0.040) 3.365 7.977 ( 2.919 3.916 -0.241) 4.890 8.024 ( -1.600 2.330 0.054) 2.827 8.134 ( 0.277 1.673 -0.274) 1.718 8.143 ( -0.668 0.690 -0.231) 0.988 8.229 ( 1.821 -0.730 0.560) 2.040 8.265 ( -1.432 -0.828 0.673) 1.786 8.529 ( 1.409 3.937 -0.804) 4.258 8.548 ( 0.638 -0.230 -0.752) 1.013 8.621 ( 1.116 2.820 -2.213) 3.754 8.699 ( -5.016 -1.421 -2.175) 5.649 8.992 ( 2.912 2.528 0.264) 3.865 9.061 ( -3.045 2.678 -0.048) 4.056 9.172 ( 3.981 1.057 -0.329) 4.132 9.257 ( -3.600 -1.066 -0.340) 3.770 9.595 ( 1.965 -0.977 0.053) 2.195 9.635 ( -1.537 -1.184 0.358) 1.973 9.706 ( 3.426 -2.655 -2.526) 5.017 9.779 ( -3.165 -2.779 -1.787) 4.575 9.859 ( 4.921 4.396 -2.665) 7.116 9.988 ( -6.169 3.589 -2.374) 7.522 10.017 ( 0.647 -4.277 -0.812) 4.401 10.039 ( -1.258 -4.161 -1.020) 4.465 10.459 ( 4.938 3.423 2.444) 6.486 10.550 ( -3.330 3.795 2.433) 5.605 10.998 ( 2.222 -1.510 1.419) 3.038 11.040 ( -1.348 -2.181 2.473) 3.562 11.399 ( -0.891 -3.816 3.189) 5.052 11.405 ( -1.087 -2.074 2.339) 3.309 ======================= Grid point 48 (21/32) ======================= q-point: ( 0.00 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 7.639 6.428) 9.984 1.001 ( 0.000 -1.527 0.704) 1.682 1.094 ( 0.000 -1.026 0.711) 1.248 1.139 ( 0.000 17.429 5.459) 18.264 1.305 ( 0.000 6.194 0.218) 6.198 1.324 ( 0.000 7.900 0.436) 7.912 1.410 ( 0.000 7.485 0.833) 7.532 1.512 ( 0.000 2.388 -1.506) 2.823 1.574 ( 0.000 4.762 3.899) 6.155 1.712 ( 0.000 4.009 -2.594) 4.775 1.842 ( 0.000 1.417 1.887) 2.360 1.867 ( 0.000 5.151 -0.201) 5.154 1.922 ( 0.000 -2.163 0.567) 2.236 2.122 ( 0.000 23.754 -0.667) 23.764 2.531 ( 0.000 -15.159 1.442) 15.228 2.682 ( 0.000 2.718 0.722) 2.812 2.852 ( 0.000 1.005 -4.162) 4.282 3.003 ( 0.000 -8.300 1.023) 8.363 3.006 ( 0.000 2.683 -0.727) 2.780 3.219 ( 0.000 7.145 0.190) 7.148 3.465 ( 0.000 0.427 -1.195) 1.269 3.504 ( 0.000 6.923 0.537) 6.943 3.537 ( 0.000 1.919 -0.603) 2.011 3.597 ( 0.000 -1.128 -1.754) 2.085 3.928 ( 0.000 -3.490 0.587) 3.539 3.984 ( 0.000 3.215 -0.297) 3.229 4.088 ( 0.000 -0.477 -2.113) 2.166 4.189 ( 0.000 -3.191 -0.045) 3.191 4.226 ( 0.000 -4.000 1.343) 4.220 4.310 ( 0.000 -1.033 -1.083) 1.497 4.396 ( 0.000 3.263 -2.259) 3.969 4.525 ( 0.000 -3.569 -0.755) 3.648 4.576 ( 0.000 -0.980 -1.082) 1.460 4.604 ( 0.000 2.588 2.625) 3.686 4.736 ( 0.000 1.834 0.223) 1.847 4.810 ( 0.000 0.471 0.245) 0.531 4.821 ( 0.000 -5.030 -0.759) 5.087 4.869 ( 0.000 -4.124 -2.179) 4.664 5.127 ( 0.000 -7.846 1.913) 8.075 5.128 ( 0.000 -3.909 -0.496) 3.940 5.162 ( 0.000 8.855 -0.415) 8.865 5.234 ( 0.000 0.626 1.004) 1.184 5.490 ( 0.000 -0.419 1.209) 1.279 5.589 ( 0.000 2.942 -0.207) 2.950 5.921 ( 0.000 -0.010 0.163) 0.164 5.990 ( 0.000 -7.003 -0.547) 7.024 6.169 ( 0.000 1.181 0.767) 1.409 6.187 ( 0.000 -1.001 0.020) 1.001 6.257 ( 0.000 -0.575 -0.060) 0.578 6.272 ( 0.000 -3.047 0.026) 3.047 6.435 ( 0.000 -3.574 0.319) 3.588 6.444 ( 0.000 -13.000 0.059) 13.000 6.722 ( 0.000 1.452 0.936) 1.728 6.805 ( 0.000 7.708 0.238) 7.712 6.933 ( 0.000 4.607 0.295) 4.616 6.970 ( 0.000 -3.286 -0.337) 3.303 7.103 ( 0.000 -2.296 -0.286) 2.314 7.103 ( 0.000 -2.063 -1.096) 2.336 7.144 ( 0.000 3.094 0.136) 3.097 7.284 ( 0.000 -6.251 -0.015) 6.251 7.352 ( 0.000 -1.341 -0.239) 1.362 7.367 ( 0.000 0.348 0.749) 0.826 7.375 ( 0.000 -1.464 0.224) 1.481 7.565 ( 0.000 1.005 0.427) 1.092 7.636 ( 0.000 2.980 -0.267) 2.992 7.771 ( 0.000 -3.466 -1.283) 3.696 7.792 ( 0.000 -0.123 0.439) 0.456 8.006 ( 0.000 5.230 -0.191) 5.233 8.026 ( 0.000 5.770 0.212) 5.774 8.075 ( 0.000 1.104 0.526) 1.223 8.160 ( 0.000 0.220 -0.418) 0.472 8.172 ( 0.000 1.907 -0.202) 1.918 8.204 ( 0.000 1.187 0.137) 1.195 8.258 ( 0.000 -1.328 0.575) 1.447 8.519 ( 0.000 0.379 -0.893) 0.970 8.618 ( 0.000 3.973 -0.648) 4.025 8.659 ( 0.000 -0.047 -2.472) 2.472 8.682 ( 0.000 -3.580 -1.521) 3.890 9.035 ( 0.000 5.025 0.288) 5.034 9.114 ( 0.000 1.583 -1.360) 2.086 9.255 ( 0.000 6.350 -0.077) 6.351 9.266 ( 0.000 -1.613 -1.434) 2.159 9.549 ( 0.000 -0.992 -0.049) 0.993 9.620 ( 0.000 -1.636 -2.718) 3.172 9.621 ( 0.000 -1.432 0.575) 1.543 9.751 ( 0.000 -3.051 -1.777) 3.531 9.857 ( 0.000 -8.344 -0.594) 8.365 9.886 ( 0.000 3.463 -2.985) 4.572 9.922 ( 0.000 -7.030 -0.611) 7.057 10.202 ( 0.000 5.283 -3.933) 6.586 10.467 ( 0.000 4.174 3.017) 5.150 10.683 ( 0.000 4.917 2.155) 5.368 10.940 ( 0.000 -1.793 1.442) 2.301 10.989 ( 0.000 -3.331 2.288) 4.042 11.288 ( 0.000 -6.238 3.789) 7.299 11.387 ( 0.000 -1.660 1.607) 2.310 ======================= Grid point 49 (22/32) ======================= q-point: ( 0.33 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 5.283 8.728 4.073) 10.985 0.950 ( -5.985 4.798 0.508) 7.688 1.075 ( 0.665 3.726 1.076) 3.934 1.128 ( -3.700 6.209 0.889) 7.282 1.253 ( 1.431 9.644 4.431) 10.710 1.327 ( -3.331 6.648 2.308) 7.786 1.417 ( 1.711 5.310 1.463) 5.767 1.459 ( -2.587 2.243 2.448) 4.210 1.580 ( 6.243 4.687 -2.099) 8.084 1.721 ( -6.428 6.038 -1.092) 8.886 1.900 ( 4.629 11.773 -0.750) 12.672 1.942 ( 1.737 -9.225 -0.473) 9.399 2.067 ( 14.681 7.532 0.917) 16.526 2.301 ( -0.605 13.790 0.632) 13.817 2.392 ( 0.566 -2.732 1.015) 2.969 2.516 ( 3.854 -4.609 0.875) 6.071 2.758 ( -15.491 -3.806 0.597) 15.963 2.886 ( -17.862 5.686 -0.875) 18.765 3.137 ( 7.792 -0.844 -0.253) 7.841 3.211 ( 5.339 2.623 -1.007) 6.034 3.433 ( 0.514 3.798 0.473) 3.862 3.493 ( -1.147 6.538 0.077) 6.639 3.593 ( 4.348 -3.612 -2.049) 6.013 3.642 ( 0.367 -3.864 -2.374) 4.549 3.868 ( 1.149 -3.403 -0.011) 3.591 4.004 ( -5.332 -1.155 -1.399) 5.633 4.103 ( 0.395 0.745 -0.284) 0.890 4.166 ( -0.724 4.644 -1.820) 5.041 4.267 ( 3.647 -3.653 1.035) 5.264 4.366 ( -4.361 -2.476 0.422) 5.033 4.440 ( 9.668 -5.602 -0.603) 11.191 4.501 ( -0.396 4.385 -0.713) 4.460 4.546 ( -0.838 1.265 -0.433) 1.578 4.610 ( -1.757 -7.191 -1.391) 7.532 4.673 ( -1.743 3.715 0.174) 4.108 4.708 ( -2.453 1.456 -0.250) 2.864 4.899 ( 2.906 -2.518 -1.237) 4.039 4.973 ( -0.886 -0.578 0.285) 1.096 5.074 ( 2.413 -3.430 0.215) 4.199 5.131 ( -1.655 4.084 0.336) 4.420 5.178 ( 1.863 -5.117 1.174) 5.570 5.225 ( -1.756 -0.987 0.982) 2.241 5.511 ( 1.928 1.284 0.665) 2.410 5.561 ( -2.407 2.843 -0.012) 3.725 5.934 ( 1.378 -1.960 0.251) 2.409 5.975 ( -1.848 -6.150 0.018) 6.422 6.138 ( -0.878 0.591 0.082) 1.061 6.156 ( -2.029 -1.441 -0.151) 2.493 6.267 ( 0.459 -1.050 -0.085) 1.149 6.272 ( -0.086 -1.764 -0.135) 1.771 6.458 ( 1.374 -6.569 0.606) 6.739 6.465 ( 0.906 -10.362 0.471) 10.412 6.747 ( 2.037 3.478 0.664) 4.085 6.788 ( -1.563 6.437 0.311) 6.631 6.973 ( 3.043 2.529 0.208) 3.962 6.985 ( 1.533 -1.828 -0.087) 2.387 7.063 ( -2.698 -1.532 -0.150) 3.106 7.084 ( -3.160 2.482 0.156) 4.021 7.132 ( 1.587 -1.898 -0.354) 2.499 7.207 ( -4.748 -4.760 -0.111) 6.724 7.353 ( 1.496 -2.331 0.244) 2.781 7.376 ( 0.110 -2.850 -0.137) 2.855 7.512 ( 7.103 0.296 -0.634) 7.137 7.579 ( 0.255 2.247 -0.014) 2.262 7.645 ( 1.476 1.168 -0.441) 1.933 7.723 ( -4.483 -3.056 -1.241) 5.566 7.830 ( 3.694 1.077 0.412) 3.870 7.926 ( -4.888 4.245 0.292) 6.480 8.064 ( 1.279 3.962 0.054) 4.164 8.077 ( -0.076 2.258 0.289) 2.277 8.156 ( 0.243 0.911 -0.168) 0.958 8.168 ( -0.530 1.333 -0.252) 1.457 8.221 ( 1.293 0.288 0.242) 1.347 8.247 ( -1.004 -0.731 0.439) 1.317 8.544 ( 2.199 0.368 -0.731) 2.346 8.595 ( -2.154 1.700 -0.536) 2.796 8.661 ( 0.216 0.430 -2.371) 2.419 8.671 ( -0.748 -0.977 -1.988) 2.338 9.072 ( 3.137 5.170 -0.024) 6.047 9.122 ( -0.312 2.661 -1.016) 2.866 9.219 ( -1.715 3.785 -0.239) 4.162 9.236 ( -2.242 -0.868 -1.033) 2.616 9.572 ( 1.801 -1.083 -0.021) 2.101 9.607 ( -1.302 -1.283 0.306) 1.853 9.656 ( 2.865 -2.145 -2.501) 4.367 9.718 ( -2.709 -2.913 -2.036) 4.468 9.874 ( 1.313 -7.800 -0.607) 7.933 9.900 ( -0.859 -6.253 -0.888) 6.374 9.958 ( 5.318 3.041 -2.486) 6.611 10.100 ( -7.401 4.813 -2.893) 9.290 10.545 ( 5.372 4.515 2.221) 7.360 10.643 ( -3.609 4.785 2.130) 6.361 10.956 ( 1.293 -2.475 1.902) 3.378 10.981 ( -0.847 -3.241 2.222) 4.020 11.307 ( 1.904 -4.471 3.188) 5.812 11.358 ( -2.470 -2.298 2.045) 3.945 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.00 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.000 5.665 -0.178) 5.667 0.974 ( 0.000 -0.139 0.442) 0.463 1.107 ( 0.000 2.994 2.961) 4.211 1.376 ( 0.000 2.967 1.919) 3.534 1.391 ( 0.000 3.278 0.630) 3.338 1.433 ( 0.000 2.938 0.318) 2.955 1.527 ( 0.000 3.648 0.306) 3.661 1.575 ( 0.000 4.125 2.119) 4.637 1.577 ( 0.000 -11.533 0.091) 11.534 1.753 ( 0.000 -2.990 2.646) 3.993 1.800 ( 0.000 1.753 -3.075) 3.539 1.805 ( 0.000 15.807 2.003) 15.934 2.174 ( 0.000 -18.211 1.628) 18.284 2.311 ( 0.000 12.103 0.743) 12.126 2.548 ( 0.000 14.559 -0.807) 14.582 2.696 ( 0.000 -0.390 0.460) 0.603 2.826 ( 0.000 -5.370 0.530) 5.396 2.849 ( 0.000 -2.804 -3.625) 4.583 3.048 ( 0.000 1.135 -0.321) 1.179 3.308 ( 0.000 1.957 0.026) 1.957 3.443 ( 0.000 -1.016 -2.498) 2.697 3.558 ( 0.000 0.320 -2.015) 2.040 3.620 ( 0.000 3.071 0.352) 3.092 3.722 ( 0.000 8.584 0.763) 8.618 3.905 ( 0.000 1.175 1.010) 1.549 3.970 ( 0.000 -6.239 -0.493) 6.258 4.069 ( 0.000 -6.596 0.454) 6.611 4.069 ( 0.000 4.098 -0.459) 4.124 4.117 ( 0.000 -4.933 1.483) 5.152 4.359 ( 0.000 2.509 -2.688) 3.676 4.367 ( 0.000 -3.837 -3.042) 4.897 4.477 ( 0.000 -1.158 0.848) 1.435 4.618 ( 0.000 2.850 -0.992) 3.018 4.684 ( 0.000 4.916 1.704) 5.202 4.735 ( 0.000 -2.133 -1.419) 2.562 4.778 ( 0.000 1.156 -0.283) 1.190 4.781 ( 0.000 -3.520 0.041) 3.520 4.810 ( 0.000 -1.881 -0.892) 2.082 5.005 ( 0.000 -2.599 1.540) 3.021 5.051 ( 0.000 -2.727 -0.544) 2.781 5.229 ( 0.000 -0.486 1.262) 1.352 5.370 ( 0.000 9.269 -0.341) 9.275 5.493 ( 0.000 0.335 1.119) 1.168 5.649 ( 0.000 2.255 -0.077) 2.256 5.792 ( 0.000 -9.556 -0.387) 9.564 5.919 ( 0.000 -0.271 0.019) 0.272 6.174 ( 0.000 -0.268 0.073) 0.278 6.180 ( 0.000 0.021 1.181) 1.182 6.215 ( 0.000 -1.260 0.135) 1.267 6.216 ( 0.000 -7.104 0.332) 7.111 6.275 ( 0.000 0.838 -0.025) 0.839 6.389 ( 0.000 -1.171 0.006) 1.171 6.759 ( 0.000 1.391 0.786) 1.597 6.906 ( 0.000 -1.731 -0.195) 1.742 6.959 ( 0.000 5.960 0.382) 5.972 7.013 ( 0.000 2.126 0.132) 2.130 7.078 ( 0.000 -0.564 -1.151) 1.281 7.083 ( 0.000 0.623 -0.193) 0.652 7.142 ( 0.000 -2.346 0.302) 2.365 7.164 ( 0.000 -4.585 0.010) 4.585 7.325 ( 0.000 -0.839 -0.217) 0.867 7.357 ( 0.000 -0.281 0.102) 0.299 7.372 ( 0.000 0.104 0.748) 0.756 7.572 ( 0.000 -0.080 0.420) 0.427 7.675 ( 0.000 0.930 -0.165) 0.944 7.725 ( 0.000 -1.042 -0.560) 1.183 7.791 ( 0.000 -0.008 0.427) 0.427 8.072 ( 0.000 0.170 1.065) 1.078 8.094 ( 0.000 1.882 0.439) 1.932 8.121 ( 0.000 2.479 0.405) 2.512 8.171 ( 0.000 1.209 -0.466) 1.296 8.196 ( 0.000 0.177 -0.707) 0.729 8.228 ( 0.000 -1.550 0.252) 1.571 8.247 ( 0.000 2.073 -0.157) 2.079 8.549 ( 0.000 1.990 -1.202) 2.325 8.621 ( 0.000 -1.630 -1.004) 1.915 8.637 ( 0.000 -1.947 -1.042) 2.208 8.671 ( 0.000 1.197 -0.162) 1.207 9.139 ( 0.000 1.777 -1.635) 2.415 9.149 ( 0.000 3.388 -0.389) 3.410 9.239 ( 0.000 -0.799 -2.539) 2.662 9.372 ( 0.000 4.094 -0.025) 4.094 9.532 ( 0.000 -0.598 0.016) 0.598 9.594 ( 0.000 -0.922 -2.505) 2.669 9.599 ( 0.000 -0.596 0.505) 0.782 9.700 ( 0.000 -5.151 -0.562) 5.181 9.705 ( 0.000 -1.229 -1.916) 2.276 9.788 ( 0.000 -4.680 -0.363) 4.694 9.939 ( 0.000 1.381 -2.991) 3.294 10.282 ( 0.000 2.107 -3.917) 4.448 10.541 ( 0.000 2.362 3.240) 4.010 10.767 ( 0.000 2.583 2.144) 3.357 10.899 ( 0.000 -1.717 2.765) 3.255 10.939 ( 0.000 -1.133 0.807) 1.391 11.186 ( 0.000 -3.018 3.720) 4.790 11.361 ( 0.000 -0.735 1.545) 1.711 ======================= Grid point 52 (24/32) ======================= q-point: ( 0.33 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 1.396 2.681 -0.569) 3.076 0.974 ( -0.210 0.266 -0.029) 0.341 1.164 ( 6.177 6.634 2.281) 9.347 1.342 ( -6.766 8.780 -0.204) 11.086 1.382 ( 0.530 2.310 1.867) 3.017 1.420 ( -3.816 1.595 0.381) 4.154 1.484 ( -2.877 1.455 1.664) 3.628 1.501 ( -1.796 2.312 0.894) 3.061 1.683 ( 8.446 -7.445 0.503) 11.270 1.775 ( 11.000 7.324 1.322) 13.281 1.829 ( 4.335 3.643 0.993) 5.749 1.917 ( -1.926 -4.480 0.506) 4.902 2.193 ( -8.590 -0.712 0.813) 8.658 2.289 ( -17.766 -4.654 0.729) 18.380 2.460 ( 23.712 -1.065 -0.427) 23.740 2.619 ( 4.363 10.695 -0.036) 11.550 2.741 ( -6.247 2.813 0.902) 6.910 2.963 ( -16.417 1.884 -1.650) 16.607 3.135 ( 6.532 0.219 -0.220) 6.539 3.256 ( -3.494 1.423 -0.202) 3.778 3.486 ( 7.439 0.967 -1.098) 7.581 3.515 ( 6.334 -2.028 -1.705) 6.866 3.555 ( -1.418 -1.560 -2.146) 3.008 3.716 ( -1.423 9.003 0.499) 9.128 3.854 ( -2.894 1.479 0.652) 3.314 3.917 ( -11.390 -6.715 -0.590) 13.236 4.153 ( 5.748 3.297 -0.523) 6.647 4.166 ( 4.787 -4.277 1.185) 6.528 4.212 ( 6.747 -0.082 -1.035) 6.827 4.298 ( -5.157 -2.163 -0.527) 5.618 4.324 ( -1.270 -4.120 -0.949) 4.415 4.434 ( -6.653 -6.061 -1.095) 9.066 4.552 ( 4.801 0.847 -0.387) 4.890 4.641 ( -3.286 3.932 -0.982) 5.218 4.746 ( 0.784 2.313 -0.252) 2.455 4.762 ( -0.822 2.372 -0.358) 2.536 4.852 ( 4.774 -1.758 -1.342) 5.262 4.958 ( -3.184 -1.786 -0.135) 3.653 5.025 ( 9.749 0.437 1.082) 9.819 5.093 ( 5.122 -3.022 0.922) 6.018 5.187 ( -4.563 -0.588 1.351) 4.795 5.244 ( -8.441 3.592 0.571) 9.192 5.564 ( 3.898 3.615 0.340) 5.327 5.628 ( -2.102 3.055 0.020) 3.708 5.804 ( 1.433 -8.297 -0.176) 8.421 5.865 ( -4.072 -3.824 -0.020) 5.586 6.130 ( -0.667 -0.904 0.037) 1.124 6.147 ( -1.927 0.163 0.473) 1.991 6.242 ( 2.418 0.029 0.125) 2.421 6.283 ( -0.497 1.320 0.268) 1.436 6.295 ( 3.376 -4.864 0.560) 5.947 6.351 ( -2.619 -3.554 0.313) 4.426 6.818 ( 4.595 2.228 0.644) 5.147 6.903 ( -2.352 1.598 0.309) 2.861 6.950 ( 1.410 2.155 -0.029) 2.576 7.012 ( -2.608 1.484 -0.058) 3.001 7.053 ( 0.070 -1.206 -0.004) 1.208 7.062 ( -0.441 -1.738 -0.126) 1.798 7.130 ( -1.607 -1.757 0.005) 2.381 7.139 ( -1.284 -0.095 -0.159) 1.298 7.309 ( 0.081 -1.374 0.312) 1.411 7.324 ( -0.536 -1.648 -0.126) 1.738 7.515 ( 8.039 0.074 -0.330) 8.046 7.616 ( 1.951 1.374 0.006) 2.386 7.665 ( -1.138 0.506 -0.164) 1.256 7.674 ( -4.181 -1.669 -0.556) 4.536 7.849 ( 5.631 0.525 0.616) 5.689 7.995 ( -7.143 1.942 0.580) 7.425 8.092 ( 1.439 -0.020 0.951) 1.725 8.119 ( -0.838 0.852 0.574) 1.326 8.177 ( 0.429 0.793 -0.509) 1.035 8.189 ( -0.582 0.369 -0.585) 0.904 8.241 ( 0.678 0.231 0.071) 0.720 8.248 ( -0.010 1.591 -0.099) 1.594 8.565 ( 1.469 1.286 -1.137) 2.260 8.601 ( -1.670 -0.398 -1.031) 2.002 8.646 ( 0.818 -1.312 -0.840) 1.760 8.663 ( -0.705 0.079 -0.423) 0.826 9.157 ( 1.537 0.888 -2.029) 2.696 9.183 ( 1.206 4.034 -1.016) 4.331 9.223 ( 0.827 -0.214 -1.289) 1.546 9.311 ( -4.916 3.776 -0.127) 6.200 9.555 ( 1.713 -0.564 -0.077) 1.805 9.587 ( -1.159 -0.608 0.231) 1.329 9.617 ( 1.955 -1.490 -2.297) 3.364 9.662 ( -2.144 -2.354 -1.822) 3.668 9.736 ( 1.622 -3.873 -0.701) 4.257 9.770 ( -1.482 -4.359 -0.425) 4.624 10.015 ( 6.562 1.638 -2.751) 7.301 10.174 ( -7.863 1.995 -2.867) 8.604 10.624 ( 5.644 2.494 2.279) 6.578 10.726 ( -3.723 2.641 2.111) 5.029 10.905 ( 0.626 -1.919 2.533) 3.239 10.924 ( -1.102 -1.772 1.669) 2.672 11.236 ( 4.077 -1.987 2.829) 5.345 11.322 ( -3.493 -1.000 1.860) 4.082 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 0.000 0.000 2.117) 2.117 0.683 ( 0.000 0.000 2.934) 2.934 0.962 ( 0.000 0.000 5.028) 5.028 1.082 ( 0.000 0.000 2.122) 2.122 1.155 ( 0.000 0.000 0.382) 0.382 1.196 ( 0.000 0.000 -2.244) 2.244 1.198 ( 0.000 0.000 2.821) 2.821 1.325 ( 0.000 0.000 -0.013) 0.013 1.412 ( 0.000 0.000 0.382) 0.382 1.431 ( 0.000 0.000 -2.489) 2.489 1.597 ( 0.000 0.000 -0.780) 0.780 1.616 ( 0.000 0.000 1.061) 1.061 2.242 ( 0.000 0.000 0.864) 0.864 2.328 ( 0.000 0.000 -0.205) 0.205 2.445 ( 0.000 0.000 0.154) 0.154 2.738 ( 0.000 0.000 -1.919) 1.919 2.828 ( 0.000 0.000 1.111) 1.111 2.884 ( 0.000 0.000 -0.016) 0.016 2.902 ( 0.000 0.000 -0.695) 0.695 3.167 ( 0.000 0.000 0.676) 0.676 3.455 ( 0.000 0.000 1.559) 1.559 3.491 ( 0.000 0.000 -0.273) 0.273 3.526 ( 0.000 0.000 -2.151) 2.151 3.723 ( 0.000 0.000 -0.048) 0.048 3.774 ( 0.000 0.000 -2.507) 2.507 3.924 ( 0.000 0.000 -0.003) 0.003 4.119 ( 0.000 0.000 -0.211) 0.211 4.154 ( 0.000 0.000 -0.308) 0.308 4.169 ( 0.000 0.000 0.595) 0.595 4.219 ( 0.000 0.000 -0.664) 0.664 4.481 ( 0.000 0.000 0.309) 0.309 4.529 ( 0.000 0.000 -0.551) 0.551 4.639 ( 0.000 0.000 1.727) 1.727 4.692 ( 0.000 0.000 0.060) 0.060 4.820 ( 0.000 0.000 0.036) 0.036 4.826 ( 0.000 0.000 0.178) 0.178 4.919 ( 0.000 0.000 -0.304) 0.304 4.942 ( 0.000 0.000 -0.322) 0.322 4.949 ( 0.000 0.000 -1.365) 1.365 5.137 ( 0.000 0.000 0.403) 0.403 5.225 ( 0.000 0.000 -0.202) 0.202 5.403 ( 0.000 0.000 0.696) 0.696 5.506 ( 0.000 0.000 -0.106) 0.106 5.563 ( 0.000 0.000 0.421) 0.421 5.913 ( 0.000 0.000 0.193) 0.193 6.072 ( 0.000 0.000 -0.147) 0.147 6.098 ( 0.000 0.000 -0.195) 0.195 6.251 ( 0.000 0.000 0.025) 0.025 6.253 ( 0.000 0.000 -0.039) 0.039 6.350 ( 0.000 0.000 0.028) 0.028 6.585 ( 0.000 0.000 -0.089) 0.089 6.706 ( 0.000 0.000 0.033) 0.033 6.788 ( 0.000 0.000 -0.008) 0.008 6.813 ( 0.000 0.000 0.363) 0.363 6.816 ( 0.000 0.000 -0.056) 0.056 6.833 ( 0.000 0.000 0.702) 0.702 7.026 ( 0.000 0.000 -0.126) 0.126 7.177 ( 0.000 0.000 -0.079) 0.079 7.286 ( 0.000 0.000 0.291) 0.291 7.358 ( 0.000 0.000 0.632) 0.632 7.370 ( 0.000 0.000 -0.542) 0.542 7.376 ( 0.000 0.000 0.455) 0.455 7.422 ( 0.000 0.000 0.169) 0.169 7.447 ( 0.000 0.000 0.160) 0.160 7.509 ( 0.000 0.000 -0.853) 0.853 7.807 ( 0.000 0.000 0.167) 0.167 7.856 ( 0.000 0.000 0.120) 0.120 7.862 ( 0.000 0.000 -1.701) 1.701 7.888 ( 0.000 0.000 0.208) 0.208 8.035 ( 0.000 0.000 0.180) 0.180 8.101 ( 0.000 0.000 -0.094) 0.094 8.152 ( 0.000 0.000 -0.233) 0.233 8.221 ( 0.000 0.000 0.245) 0.245 8.300 ( 0.000 0.000 0.226) 0.226 8.432 ( 0.000 0.000 -0.171) 0.171 8.532 ( 0.000 0.000 -0.384) 0.384 8.573 ( 0.000 0.000 -0.124) 0.124 8.779 ( 0.000 0.000 -1.096) 1.096 8.943 ( 0.000 0.000 0.232) 0.232 9.067 ( 0.000 0.000 0.056) 0.056 9.074 ( 0.000 0.000 -0.074) 0.074 9.311 ( 0.000 0.000 -0.167) 0.167 9.584 ( 0.000 0.000 0.211) 0.211 9.676 ( 0.000 0.000 0.280) 0.280 9.677 ( 0.000 0.000 -1.465) 1.465 9.683 ( 0.000 0.000 -1.044) 1.044 9.834 ( 0.000 0.000 -0.529) 0.529 9.986 ( 0.000 0.000 -0.845) 0.845 10.046 ( 0.000 0.000 -0.376) 0.376 10.079 ( 0.000 0.000 -0.475) 0.475 10.400 ( 0.000 0.000 1.145) 1.145 10.583 ( 0.000 0.000 1.106) 1.106 10.992 ( 0.000 0.000 0.206) 0.206 11.128 ( 0.000 0.000 1.356) 1.356 11.463 ( 0.000 0.000 0.736) 0.736 11.507 ( 0.000 0.000 0.440) 0.440 ======================= Grid point 64 (26/32) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 18.924 0.000 1.288) 18.968 0.764 ( 3.710 0.000 2.352) 4.393 0.879 ( -7.166 0.000 4.693) 8.566 1.020 ( -13.930 0.000 0.705) 13.948 1.088 ( 3.334 0.000 0.918) 3.458 1.155 ( -1.440 0.000 -2.273) 2.691 1.325 ( 0.088 0.000 0.033) 0.094 1.345 ( -2.688 0.000 0.181) 2.694 1.396 ( 16.579 0.000 4.543) 17.190 1.495 ( 6.122 0.000 -2.334) 6.551 1.537 ( -2.091 0.000 0.535) 2.158 1.940 ( -3.445 0.000 2.409) 4.204 1.999 ( 0.166 0.000 -2.854) 2.859 2.381 ( 9.473 0.000 0.551) 9.489 2.463 ( 13.563 0.000 0.067) 13.563 2.540 ( -25.606 0.000 -0.213) 25.606 2.612 ( -12.390 0.000 0.391) 12.396 2.790 ( -14.973 0.000 -0.050) 14.973 3.119 ( 18.476 0.000 -0.789) 18.493 3.229 ( 8.103 0.000 0.708) 8.134 3.388 ( -6.164 0.000 0.879) 6.227 3.405 ( -8.715 0.000 -0.353) 8.722 3.681 ( 8.761 0.000 -1.865) 8.958 3.778 ( -0.880 0.000 -2.289) 2.453 3.901 ( 9.613 0.000 -0.138) 9.614 3.938 ( 1.356 0.000 -0.033) 1.357 4.112 ( -0.018 0.000 -0.471) 0.472 4.119 ( 1.134 0.000 0.179) 1.148 4.132 ( -1.668 0.000 -0.370) 1.709 4.309 ( 8.486 0.000 -0.165) 8.488 4.343 ( -14.138 0.000 -0.379) 14.143 4.556 ( -14.391 0.000 0.022) 14.391 4.592 ( 5.199 0.000 1.187) 5.332 4.643 ( -0.833 0.000 1.221) 1.478 4.726 ( 4.036 0.000 -0.335) 4.049 4.792 ( -1.754 0.000 -1.017) 2.027 4.965 ( 2.777 0.000 -0.622) 2.846 5.023 ( 2.811 0.000 -0.006) 2.811 5.133 ( -1.287 0.000 0.453) 1.365 5.146 ( -4.718 0.000 -0.380) 4.733 5.152 ( 11.287 0.000 -0.036) 11.288 5.338 ( -6.239 0.000 0.275) 6.245 5.520 ( 1.289 0.000 0.247) 1.313 5.549 ( -1.226 0.000 0.417) 1.295 5.950 ( 3.347 0.000 0.144) 3.350 6.036 ( -4.205 0.000 0.020) 4.205 6.128 ( 3.823 0.000 -0.232) 3.830 6.212 ( -3.494 0.000 -0.055) 3.494 6.277 ( 2.123 0.000 -0.023) 2.123 6.326 ( -2.130 0.000 0.010) 2.130 6.635 ( 3.991 0.000 -0.118) 3.993 6.724 ( 1.598 0.000 0.016) 1.598 6.725 ( -4.483 0.000 -0.029) 4.483 6.764 ( -1.940 0.000 -0.004) 1.940 6.841 ( 0.756 0.000 0.616) 0.975 6.853 ( 0.131 0.000 0.346) 0.370 7.061 ( 3.096 0.000 -0.102) 3.097 7.135 ( -3.428 0.000 -0.064) 3.429 7.332 ( 3.830 0.000 0.231) 3.837 7.368 ( 0.619 0.000 0.296) 0.686 7.374 ( 0.099 0.000 -0.227) 0.247 7.407 ( 1.903 0.000 0.368) 1.938 7.414 ( -2.302 0.000 0.107) 2.304 7.471 ( -2.583 0.000 -0.034) 2.583 7.581 ( 11.551 0.000 -2.067) 11.734 7.793 ( -7.053 0.000 -2.117) 7.364 7.812 ( 0.518 0.000 0.167) 0.544 7.830 ( -1.266 0.000 0.164) 1.276 7.933 ( 3.081 0.000 0.146) 3.085 7.999 ( -2.930 0.000 0.145) 2.934 8.108 ( 0.672 0.000 -0.083) 0.677 8.130 ( -1.387 0.000 -0.111) 1.392 8.247 ( 1.858 0.000 0.189) 1.867 8.284 ( -1.481 0.000 0.213) 1.496 8.472 ( 3.252 0.000 -0.120) 3.254 8.541 ( -2.853 0.000 -0.100) 2.855 8.571 ( 3.746 0.000 -0.482) 3.777 8.684 ( -6.571 0.000 -0.859) 6.627 8.972 ( 2.532 0.000 0.155) 2.537 9.033 ( -2.851 0.000 0.066) 2.852 9.158 ( 5.829 0.000 -0.115) 5.830 9.266 ( -4.039 0.000 -0.128) 4.041 9.610 ( 2.095 0.000 0.184) 2.103 9.655 ( -1.847 0.000 0.190) 1.857 9.712 ( 3.101 0.000 -1.203) 3.326 9.752 ( 6.068 0.000 -0.943) 6.141 9.789 ( -3.654 0.000 -0.741) 3.729 9.898 ( -6.947 0.000 -0.821) 6.995 10.056 ( 0.772 0.000 -0.378) 0.860 10.071 ( -0.662 0.000 -0.432) 0.791 10.461 ( 4.597 0.000 1.077) 4.721 10.548 ( -3.203 0.000 1.085) 3.381 11.033 ( 3.402 0.000 0.447) 3.431 11.102 ( -2.582 0.000 1.016) 2.775 11.463 ( 0.309 0.000 0.955) 1.004 11.485 ( -1.614 0.000 0.916) 1.856 ======================= Grid point 66 (27/32) ======================= q-point: ( 0.00 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 12.640 5.564) 13.811 0.863 ( 0.000 15.207 2.255) 15.373 0.915 ( 0.000 8.766 -0.823) 8.805 1.073 ( 0.000 0.122 0.880) 0.889 1.183 ( 0.000 0.642 -0.787) 1.016 1.241 ( 0.000 4.360 3.332) 5.488 1.273 ( 0.000 7.726 1.002) 7.791 1.424 ( 0.000 0.651 -2.765) 2.841 1.426 ( 0.000 11.216 -0.022) 11.216 1.599 ( 0.000 3.351 2.681) 4.292 1.619 ( 0.000 2.602 -0.670) 2.687 1.653 ( 0.000 15.437 -1.380) 15.498 2.073 ( 0.000 -10.825 0.750) 10.851 2.181 ( 0.000 -11.827 -0.242) 11.829 2.581 ( 0.000 7.757 0.278) 7.762 2.749 ( 0.000 0.702 -1.489) 1.646 2.792 ( 0.000 -5.266 0.552) 5.294 2.931 ( 0.000 2.588 -0.584) 2.653 3.023 ( 0.000 10.572 0.005) 10.572 3.129 ( 0.000 -2.851 0.489) 2.893 3.456 ( 0.000 -1.423 0.238) 1.443 3.460 ( 0.000 0.531 1.617) 1.702 3.508 ( 0.000 -1.466 -2.280) 2.711 3.625 ( 0.000 -4.554 -1.205) 4.711 3.920 ( 0.000 8.559 -1.437) 8.678 3.935 ( 0.000 1.152 -0.030) 1.152 4.036 ( 0.000 -5.741 0.078) 5.741 4.169 ( 0.000 3.339 -0.237) 3.348 4.261 ( 0.000 2.983 0.455) 3.017 4.269 ( 0.000 4.294 -0.695) 4.350 4.414 ( 0.000 -5.732 0.207) 5.735 4.520 ( 0.000 -0.755 -0.848) 1.136 4.636 ( 0.000 -0.142 1.682) 1.688 4.670 ( 0.000 -3.497 0.113) 3.499 4.744 ( 0.000 -3.984 0.076) 3.984 4.811 ( 0.000 -0.441 0.092) 0.451 4.904 ( 0.000 -3.530 -0.313) 3.544 4.911 ( 0.000 -3.412 -1.377) 3.679 4.990 ( 0.000 6.164 -0.262) 6.170 5.189 ( 0.000 0.030 0.648) 0.648 5.203 ( 0.000 1.078 -0.429) 1.160 5.327 ( 0.000 -6.860 0.736) 6.899 5.526 ( 0.000 1.373 0.357) 1.418 5.542 ( 0.000 -1.153 -0.011) 1.153 5.919 ( 0.000 0.452 0.156) 0.478 6.061 ( 0.000 -1.461 -0.184) 1.473 6.131 ( 0.000 2.691 0.001) 2.691 6.218 ( 0.000 -2.001 0.009) 2.001 6.255 ( 0.000 0.114 -0.090) 0.145 6.349 ( 0.000 -2.219 0.059) 2.220 6.533 ( 0.000 -4.489 0.025) 4.489 6.696 ( 0.000 -10.133 0.228) 10.136 6.698 ( 0.000 1.025 0.009) 1.025 6.721 ( 0.000 0.627 0.195) 0.657 6.852 ( 0.000 2.740 0.455) 2.777 7.011 ( 0.000 9.261 -0.007) 9.261 7.013 ( 0.000 -1.418 -0.256) 1.441 7.151 ( 0.000 -2.288 -0.126) 2.291 7.173 ( 0.000 -5.403 0.050) 5.403 7.367 ( 0.000 -0.156 0.120) 0.197 7.374 ( 0.000 0.126 0.405) 0.424 7.400 ( 0.000 -4.265 0.140) 4.268 7.410 ( 0.000 -1.253 0.103) 1.257 7.520 ( 0.000 7.207 -0.056) 7.207 7.532 ( 0.000 2.583 -0.551) 2.641 7.803 ( 0.000 -0.322 0.144) 0.352 7.818 ( 0.000 -3.457 -1.215) 3.665 7.893 ( 0.000 3.879 -0.055) 3.880 7.926 ( 0.000 3.690 0.163) 3.693 8.047 ( 0.000 1.306 0.143) 1.314 8.127 ( 0.000 2.093 -0.098) 2.095 8.151 ( 0.000 0.049 -0.150) 0.157 8.212 ( 0.000 -0.742 0.245) 0.781 8.291 ( 0.000 -0.893 0.216) 0.919 8.500 ( 0.000 5.381 -0.353) 5.392 8.515 ( 0.000 -1.078 -0.387) 1.145 8.597 ( 0.000 1.683 -0.553) 1.771 8.733 ( 0.000 -3.587 -0.903) 3.699 8.966 ( 0.000 2.303 0.219) 2.313 9.079 ( 0.000 0.463 -0.210) 0.508 9.129 ( 0.000 5.179 -0.024) 5.179 9.292 ( 0.000 -1.764 -0.209) 1.776 9.574 ( 0.000 -0.914 0.318) 0.967 9.615 ( 0.000 -2.579 -1.457) 2.962 9.662 ( 0.000 -1.234 0.327) 1.277 9.761 ( 0.000 4.113 -1.166) 4.275 9.793 ( 0.000 -3.301 -0.697) 3.374 9.991 ( 0.000 -5.147 -0.336) 5.158 10.031 ( 0.000 -2.867 -0.173) 2.872 10.043 ( 0.000 3.142 -1.237) 3.377 10.433 ( 0.000 3.024 1.147) 3.234 10.623 ( 0.000 3.626 0.973) 3.754 10.981 ( 0.000 -0.973 0.241) 1.003 11.101 ( 0.000 -2.581 1.322) 2.900 11.447 ( 0.000 -1.435 0.711) 1.602 11.457 ( 0.000 -4.551 0.862) 4.632 ======================= Grid point 67 (28/32) ======================= q-point: ( 0.33 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.826 10.274 1.149) 10.371 0.832 ( -3.364 -0.370 4.098) 5.314 1.021 ( 3.047 15.932 1.962) 16.339 1.078 ( 2.668 0.026 0.636) 2.743 1.127 ( -2.312 0.743 -0.299) 2.447 1.195 ( -6.939 9.185 -0.157) 11.512 1.354 ( 4.255 3.555 1.622) 5.777 1.420 ( -2.402 4.840 0.581) 5.434 1.516 ( -1.330 4.341 0.687) 4.592 1.525 ( 4.006 4.957 -1.308) 6.506 1.575 ( 8.986 10.383 0.262) 13.734 1.961 ( -2.340 2.539 1.865) 3.925 2.007 ( 7.341 1.176 -2.176) 7.746 2.275 ( 1.945 -7.872 -0.005) 8.109 2.424 ( 8.983 0.795 0.449) 9.029 2.607 ( -9.865 -1.302 0.582) 9.968 2.719 ( -16.696 9.499 -0.191) 19.210 2.804 ( -15.775 0.345 0.011) 15.779 3.135 ( 15.352 1.776 -0.678) 15.469 3.185 ( 8.073 -3.361 0.199) 8.747 3.398 ( -5.426 1.248 0.839) 5.631 3.412 ( -4.876 1.566 0.111) 5.122 3.633 ( 6.794 -3.878 -1.630) 7.991 3.695 ( 1.803 -5.354 -1.689) 5.897 3.966 ( 2.449 -0.829 -0.122) 2.589 3.970 ( 2.518 -2.187 -0.375) 3.357 4.009 ( 1.211 5.277 -0.678) 5.457 4.100 ( -5.079 -0.696 -0.388) 5.141 4.266 ( 1.892 5.028 0.152) 5.374 4.345 ( 6.229 3.019 -0.237) 6.926 4.393 ( -8.684 3.980 -0.288) 9.557 4.528 ( -4.392 -2.621 0.118) 5.116 4.572 ( 2.272 -2.087 0.669) 3.156 4.641 ( -0.385 0.083 0.914) 0.995 4.702 ( -0.498 -2.045 -0.039) 2.105 4.738 ( -2.963 -4.786 -1.159) 5.748 4.934 ( 3.125 -2.582 -0.572) 4.094 5.003 ( 1.658 -1.626 0.036) 2.322 5.088 ( 4.445 -0.341 0.045) 4.459 5.127 ( -3.414 -1.645 -0.087) 3.790 5.222 ( 2.715 2.642 0.183) 3.793 5.301 ( -3.092 -3.806 0.441) 4.923 5.520 ( -0.078 0.511 0.266) 0.582 5.531 ( -0.854 -1.118 0.235) 1.427 5.954 ( 3.289 0.125 0.163) 3.296 6.041 ( -3.964 -0.383 0.113) 3.984 6.125 ( 2.243 0.080 -0.193) 2.253 6.187 ( -2.741 -1.738 -0.068) 3.246 6.276 ( 1.846 -0.373 -0.069) 1.885 6.322 ( -2.221 -1.534 -0.009) 2.699 6.581 ( 3.423 -3.999 0.013) 5.264 6.644 ( -2.595 -3.810 0.017) 4.609 6.731 ( 0.777 -0.678 0.241) 1.060 6.736 ( 0.753 -3.605 0.216) 3.689 6.882 ( 2.856 4.548 0.307) 5.379 6.959 ( -3.971 7.732 0.085) 8.692 7.038 ( 2.589 -1.935 -0.112) 3.234 7.109 ( -3.500 -2.323 -0.082) 4.202 7.217 ( 3.630 -5.520 0.027) 6.607 7.302 ( -4.150 -4.300 0.013) 5.976 7.395 ( 2.262 -1.214 0.147) 2.571 7.427 ( 0.121 -1.790 0.079) 1.796 7.478 ( 2.511 3.330 0.031) 4.171 7.510 ( -1.355 4.147 -0.006) 4.363 7.592 ( 7.522 1.756 -1.205) 7.817 7.754 ( -6.090 -2.772 -1.358) 6.828 7.816 ( 1.210 0.509 0.103) 1.317 7.852 ( -2.171 2.448 0.102) 3.274 7.975 ( 2.853 3.714 0.006) 4.684 8.026 ( -1.871 2.279 0.064) 2.949 8.130 ( 0.343 1.795 -0.075) 1.829 8.140 ( -0.599 0.783 -0.060) 0.988 8.237 ( 1.831 -0.795 0.189) 2.005 8.274 ( -1.484 -0.898 0.208) 1.747 8.517 ( 1.481 3.718 -0.315) 4.014 8.536 ( 0.848 -0.424 -0.306) 0.996 8.591 ( 0.749 1.799 -0.697) 2.069 8.666 ( -4.972 -1.487 -0.871) 5.262 8.996 ( 2.676 2.423 0.130) 3.612 9.060 ( -2.773 2.325 -0.012) 3.618 9.167 ( 3.981 1.011 -0.132) 4.109 9.251 ( -3.491 -1.262 -0.151) 3.716 9.599 ( 2.015 -0.966 0.239) 2.248 9.640 ( -1.375 -1.275 0.084) 1.877 9.665 ( 3.503 -2.583 -1.085) 4.486 9.749 ( -3.719 -3.060 -0.870) 4.894 9.819 ( 5.273 4.272 -1.030) 6.864 9.953 ( -6.526 3.934 -0.876) 7.670 10.005 ( 0.777 -4.425 -0.334) 4.505 10.023 ( -0.844 -4.437 -0.412) 4.535 10.497 ( 4.751 3.225 1.018) 5.831 10.587 ( -3.340 3.475 0.975) 4.918 11.018 ( 3.050 -1.337 0.486) 3.365 11.078 ( -2.181 -2.185 1.028) 3.254 11.440 ( -0.353 -2.071 0.937) 2.300 11.444 ( -0.761 -3.601 1.067) 3.832 ======================= Grid point 69 (29/32) ======================= q-point: ( 0.00 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 2.458 2.422) 3.451 1.024 ( 0.000 -1.855 1.236) 2.229 1.089 ( 0.000 0.621 -0.853) 1.055 1.206 ( 0.000 15.538 0.969) 15.568 1.336 ( 0.000 8.025 0.464) 8.038 1.361 ( 0.000 5.560 4.739) 7.305 1.425 ( 0.000 6.581 0.526) 6.602 1.456 ( 0.000 3.761 -3.800) 5.346 1.638 ( 0.000 4.450 1.758) 4.785 1.668 ( 0.000 4.794 -1.297) 4.966 1.856 ( 0.000 -11.757 -0.116) 11.757 1.887 ( 0.000 21.464 1.356) 21.506 1.927 ( 0.000 -5.817 -0.119) 5.818 2.111 ( 0.000 23.878 -0.336) 23.880 2.558 ( 0.000 -15.437 0.883) 15.462 2.693 ( 0.000 2.599 0.273) 2.613 2.780 ( 0.000 1.100 -2.138) 2.404 2.994 ( 0.000 3.088 -0.363) 3.110 3.020 ( 0.000 -8.298 0.497) 8.313 3.221 ( 0.000 7.140 0.054) 7.140 3.443 ( 0.000 -2.336 -0.683) 2.434 3.521 ( 0.000 6.263 1.149) 6.368 3.529 ( 0.000 4.338 -0.171) 4.342 3.558 ( 0.000 -0.272 -1.812) 1.833 3.938 ( 0.000 -3.179 0.302) 3.194 3.978 ( 0.000 3.074 -0.197) 3.081 4.054 ( 0.000 1.586 -0.962) 1.855 4.187 ( 0.000 -2.596 -0.047) 2.596 4.255 ( 0.000 -3.701 1.123) 3.868 4.297 ( 0.000 -3.157 -0.253) 3.167 4.353 ( 0.000 1.890 -1.465) 2.391 4.514 ( 0.000 0.949 -0.269) 0.986 4.560 ( 0.000 -4.119 -0.439) 4.142 4.647 ( 0.000 1.740 1.290) 2.166 4.738 ( 0.000 1.619 0.020) 1.619 4.808 ( 0.000 -5.235 -0.328) 5.245 4.816 ( 0.000 0.087 0.265) 0.279 4.829 ( 0.000 -3.264 -1.336) 3.527 5.121 ( 0.000 -4.122 -0.161) 4.125 5.153 ( 0.000 6.406 0.143) 6.407 5.159 ( 0.000 -5.260 0.454) 5.280 5.249 ( 0.000 0.883 0.362) 0.955 5.510 ( 0.000 -0.538 0.591) 0.799 5.585 ( 0.000 3.164 -0.163) 3.168 5.924 ( 0.000 -0.080 0.102) 0.130 5.981 ( 0.000 -7.051 -0.261) 7.056 6.182 ( 0.000 1.709 0.351) 1.745 6.187 ( 0.000 -0.984 0.005) 0.984 6.257 ( 0.000 0.192 -0.030) 0.194 6.272 ( 0.000 -3.712 -0.001) 3.712 6.440 ( 0.000 -3.636 0.136) 3.638 6.446 ( 0.000 -12.966 0.068) 12.966 6.737 ( 0.000 1.405 0.396) 1.460 6.809 ( 0.000 7.845 0.107) 7.845 6.939 ( 0.000 4.600 0.232) 4.606 6.962 ( 0.000 -3.126 -0.268) 3.137 7.089 ( 0.000 -2.563 -0.285) 2.578 7.099 ( 0.000 -2.258 -0.125) 2.261 7.146 ( 0.000 3.301 0.060) 3.301 7.284 ( 0.000 -6.351 -0.014) 6.351 7.348 ( 0.000 -1.433 -0.115) 1.438 7.379 ( 0.000 -1.555 0.118) 1.559 7.379 ( 0.000 0.292 0.348) 0.454 7.571 ( 0.000 1.233 0.132) 1.240 7.631 ( 0.000 3.203 -0.138) 3.206 7.750 ( 0.000 -2.568 -0.603) 2.638 7.800 ( 0.000 -0.129 0.193) 0.232 8.004 ( 0.000 5.825 -0.033) 5.825 8.030 ( 0.000 5.779 0.106) 5.780 8.083 ( 0.000 1.569 0.206) 1.582 8.154 ( 0.000 0.193 -0.115) 0.224 8.168 ( 0.000 1.574 -0.080) 1.576 8.206 ( 0.000 0.789 0.063) 0.792 8.266 ( 0.000 -1.500 0.151) 1.508 8.505 ( 0.000 0.332 -0.408) 0.526 8.608 ( 0.000 4.373 -0.300) 4.384 8.623 ( 0.000 0.576 -0.867) 1.041 8.658 ( 0.000 -3.335 -0.653) 3.398 9.041 ( 0.000 4.875 0.180) 4.879 9.093 ( 0.000 0.843 -0.598) 1.033 9.246 ( 0.000 -2.487 -0.496) 2.536 9.253 ( 0.000 6.386 -0.037) 6.387 9.552 ( 0.000 -1.066 0.422) 1.146 9.574 ( 0.000 -1.473 -1.555) 2.142 9.633 ( 0.000 -1.419 0.414) 1.478 9.720 ( 0.000 -3.315 -0.942) 3.446 9.842 ( 0.000 3.419 -1.141) 3.605 9.847 ( 0.000 -8.164 -0.266) 8.169 9.913 ( 0.000 -6.819 -0.245) 6.824 10.147 ( 0.000 4.990 -1.341) 5.167 10.513 ( 0.000 4.305 1.185) 4.465 10.715 ( 0.000 4.774 0.806) 4.842 10.956 ( 0.000 -1.274 0.342) 1.319 11.030 ( 0.000 -3.926 1.206) 4.107 11.343 ( 0.000 -5.843 1.376) 6.003 11.412 ( 0.000 -1.721 0.669) 1.846 ======================= Grid point 70 (30/32) ======================= q-point: ( 0.33 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 2.515 4.472 1.856) 5.456 0.965 ( -5.173 4.328 0.634) 6.774 1.087 ( 0.727 2.474 0.217) 2.588 1.131 ( -3.669 6.270 -0.252) 7.269 1.324 ( 0.841 8.971 1.808) 9.190 1.363 ( -2.108 5.821 1.051) 6.279 1.455 ( 2.507 3.562 1.872) 4.741 1.506 ( -2.899 0.580 1.334) 3.243 1.534 ( 6.950 9.199 -1.870) 11.680 1.707 ( -8.861 7.949 -0.237) 11.906 1.882 ( 4.933 9.733 -0.645) 10.931 1.932 ( 0.566 -9.497 -0.379) 9.521 2.087 ( 16.128 9.914 0.695) 18.945 2.309 ( 0.848 13.562 0.164) 13.589 2.407 ( 1.904 -2.897 0.411) 3.491 2.532 ( 2.661 -5.427 0.453) 6.061 2.768 ( -15.714 -3.371 0.253) 16.073 2.870 ( -16.370 4.953 -0.483) 17.109 3.133 ( 7.662 -1.067 -0.077) 7.736 3.195 ( 5.544 3.417 -0.430) 6.527 3.448 ( -0.479 3.196 0.772) 3.323 3.490 ( -0.117 3.512 -0.388) 3.535 3.564 ( 3.130 -0.501 -0.367) 3.191 3.594 ( 0.661 -3.390 -1.885) 3.934 3.868 ( -0.166 -3.001 0.023) 3.006 3.982 ( -5.938 -1.132 -0.639) 6.079 4.099 ( -0.083 0.959 -0.098) 0.968 4.136 ( 0.491 5.009 -0.823) 5.100 4.287 ( 3.296 -3.251 0.647) 4.674 4.369 ( -2.122 -1.968 -0.070) 2.894 4.433 ( 9.406 -6.978 -0.103) 11.713 4.493 ( -0.850 5.067 -0.097) 5.139 4.536 ( -1.288 0.079 -0.371) 1.343 4.587 ( -3.781 -7.154 -0.609) 8.114 4.680 ( -1.369 2.921 0.333) 3.243 4.701 ( -2.573 1.749 -0.356) 3.131 4.878 ( 4.144 -2.553 -0.561) 4.899 4.976 ( -1.913 -0.716 0.066) 2.043 5.078 ( 3.067 -2.829 0.131) 4.174 5.136 ( -1.213 4.511 0.104) 4.672 5.197 ( 1.868 -5.346 0.541) 5.689 5.240 ( -1.524 -0.685 0.388) 1.715 5.522 ( 1.255 0.990 0.343) 1.635 5.560 ( -2.008 2.888 -0.030) 3.518 5.938 ( 1.435 -2.158 0.121) 2.595 5.974 ( -1.252 -6.476 -0.026) 6.596 6.140 ( -1.509 1.026 0.068) 1.826 6.154 ( -2.131 -1.421 -0.076) 2.562 6.266 ( 0.352 -0.212 -0.024) 0.411 6.270 ( -0.112 -2.309 -0.071) 2.313 6.468 ( 1.542 -6.366 0.267) 6.556 6.472 ( 1.237 -10.271 0.215) 10.348 6.757 ( 1.702 3.474 0.275) 3.879 6.793 ( -1.427 6.593 0.131) 6.747 6.977 ( 2.686 1.129 0.243) 2.924 6.982 ( 2.081 -0.646 -0.191) 2.188 7.061 ( -2.538 -1.452 -0.065) 2.924 7.086 ( -2.991 2.348 0.075) 3.803 7.127 ( 1.787 -1.903 -0.118) 2.613 7.205 ( -4.778 -4.792 -0.056) 6.768 7.357 ( 0.951 -2.319 0.116) 2.509 7.374 ( 0.215 -2.915 -0.085) 2.924 7.504 ( 6.751 0.382 -0.177) 6.764 7.578 ( -0.211 2.295 -0.043) 2.305 7.639 ( 1.031 1.840 -0.174) 2.116 7.703 ( -4.288 -2.104 -0.559) 4.809 7.837 ( 3.708 1.320 0.199) 3.941 7.931 ( -4.651 4.500 0.141) 6.474 8.065 ( 1.357 4.458 0.046) 4.660 8.082 ( -0.307 2.623 0.123) 2.644 8.155 ( 0.335 0.595 -0.032) 0.684 8.165 ( -0.408 1.216 -0.066) 1.284 8.225 ( 1.378 -0.011 0.075) 1.380 8.252 ( -1.134 -0.980 0.116) 1.504 8.532 ( 2.405 0.271 -0.344) 2.444 8.586 ( -2.162 1.799 -0.233) 2.823 8.625 ( 0.274 1.100 -0.891) 1.442 8.639 ( -1.141 -0.317 -0.843) 1.454 9.073 ( 2.622 4.810 0.019) 5.478 9.106 ( 0.357 1.619 -0.431) 1.713 9.216 ( -2.097 3.978 -0.084) 4.498 9.221 ( -1.809 -1.511 -0.370) 2.386 9.576 ( 1.885 -1.105 0.355) 2.214 9.609 ( 1.313 -1.648 -0.852) 2.273 9.620 ( 0.284 -1.732 -0.191) 1.765 9.683 ( -3.068 -3.083 -1.080) 4.481 9.865 ( 1.287 -7.624 -0.253) 7.736 9.883 ( 0.747 -3.492 -0.566) 3.615 9.924 ( 3.897 0.449 -0.748) 3.994 10.058 ( -6.913 4.659 -1.090) 8.407 10.580 ( 4.998 4.455 0.945) 6.762 10.675 ( -3.573 4.639 0.828) 5.914 10.981 ( 1.959 -2.088 0.592) 2.924 11.018 ( -1.246 -3.462 1.025) 3.820 11.355 ( 1.222 -4.530 1.240) 4.853 11.390 ( -1.821 -2.455 0.859) 3.175 ======================= Grid point 72 (31/32) ======================= q-point: ( 0.00 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.000 2.572 -0.244) 2.583 0.981 ( 0.000 -1.293 0.168) 1.304 1.152 ( 0.000 5.145 1.114) 5.264 1.393 ( 0.000 2.711 0.195) 2.718 1.413 ( 0.000 0.815 0.802) 1.143 1.443 ( 0.000 2.638 0.464) 2.679 1.531 ( 0.000 2.686 -0.005) 2.686 1.585 ( 0.000 -10.288 0.499) 10.300 1.611 ( 0.000 7.409 1.079) 7.487 1.745 ( 0.000 2.029 -1.629) 2.602 1.798 ( 0.000 -2.888 1.230) 3.139 1.837 ( 0.000 14.071 0.908) 14.100 2.205 ( 0.000 -17.404 1.021) 17.434 2.322 ( 0.000 12.068 0.280) 12.071 2.534 ( 0.000 14.554 -0.418) 14.560 2.702 ( 0.000 -0.628 0.119) 0.639 2.776 ( 0.000 -2.025 -2.013) 2.855 2.845 ( 0.000 -6.256 0.449) 6.272 3.042 ( 0.000 1.328 -0.176) 1.339 3.309 ( 0.000 1.864 0.027) 1.864 3.402 ( 0.000 -1.148 -1.121) 1.605 3.525 ( 0.000 -0.042 -0.928) 0.929 3.625 ( 0.000 3.087 0.148) 3.091 3.733 ( 0.000 8.813 0.289) 8.818 3.920 ( 0.000 1.258 0.406) 1.322 3.962 ( 0.000 -5.823 -0.209) 5.827 4.061 ( 0.000 4.205 -0.203) 4.210 4.076 ( 0.000 -6.396 0.211) 6.399 4.149 ( 0.000 -4.808 1.178) 4.951 4.312 ( 0.000 -3.964 -1.833) 4.367 4.319 ( 0.000 2.164 -1.022) 2.393 4.494 ( 0.000 -1.235 0.623) 1.383 4.600 ( 0.000 4.104 -0.631) 4.153 4.710 ( 0.000 3.762 0.696) 3.826 4.712 ( 0.000 -3.459 -0.627) 3.515 4.764 ( 0.000 -1.794 -0.889) 2.002 4.773 ( 0.000 1.135 -0.138) 1.143 4.813 ( 0.000 -2.027 0.416) 2.070 5.029 ( 0.000 -3.101 0.646) 3.168 5.043 ( 0.000 -2.673 -0.207) 2.681 5.248 ( 0.000 -0.375 0.466) 0.598 5.365 ( 0.000 9.304 -0.152) 9.305 5.512 ( 0.000 0.282 0.515) 0.587 5.648 ( 0.000 2.301 -0.060) 2.302 5.786 ( 0.000 -9.474 -0.167) 9.475 5.919 ( 0.000 -0.298 0.008) 0.298 6.175 ( 0.000 -0.214 0.031) 0.217 6.199 ( 0.000 0.182 0.556) 0.584 6.218 ( 0.000 -1.317 0.067) 1.319 6.221 ( 0.000 -6.934 0.136) 6.936 6.274 ( 0.000 0.994 -0.030) 0.995 6.389 ( 0.000 -1.427 0.007) 1.427 6.772 ( 0.000 1.349 0.379) 1.401 6.902 ( 0.000 -1.767 -0.131) 1.772 6.965 ( 0.000 6.056 0.172) 6.058 7.016 ( 0.000 2.079 0.108) 2.081 7.060 ( 0.000 -0.581 -0.476) 0.751 7.080 ( 0.000 0.614 -0.090) 0.620 7.147 ( 0.000 -2.302 0.144) 2.306 7.165 ( 0.000 -4.456 0.007) 4.456 7.322 ( 0.000 -0.773 -0.091) 0.779 7.359 ( 0.000 -0.347 0.056) 0.351 7.384 ( 0.000 0.110 0.335) 0.352 7.579 ( 0.000 -0.117 0.173) 0.209 7.672 ( 0.000 0.939 -0.092) 0.943 7.716 ( 0.000 -0.789 -0.291) 0.841 7.798 ( 0.000 -0.020 0.185) 0.187 8.092 ( 0.000 0.685 0.712) 0.988 8.100 ( 0.000 1.926 0.045) 1.926 8.133 ( 0.000 3.192 0.562) 3.242 8.160 ( 0.000 0.618 -0.552) 0.829 8.183 ( 0.000 -0.014 -0.367) 0.367 8.231 ( 0.000 -1.742 0.057) 1.742 8.244 ( 0.000 1.837 -0.083) 1.839 8.527 ( 0.000 1.307 -0.642) 1.456 8.605 ( 0.000 -1.489 -0.415) 1.545 8.621 ( 0.000 -0.591 -0.402) 0.714 8.668 ( 0.000 1.452 -0.074) 1.454 9.107 ( 0.000 0.482 -0.888) 1.011 9.148 ( 0.000 4.159 0.011) 4.159 9.201 ( 0.000 -1.415 -0.990) 1.727 9.372 ( 0.000 4.103 -0.013) 4.103 9.535 ( 0.000 -0.529 0.355) 0.637 9.553 ( 0.000 -0.626 -1.367) 1.504 9.611 ( 0.000 -0.607 0.477) 0.772 9.671 ( 0.000 -1.263 -1.080) 1.662 9.691 ( 0.000 -5.301 -0.236) 5.306 9.783 ( 0.000 -4.565 -0.149) 4.567 9.894 ( 0.000 1.386 -1.143) 1.797 10.224 ( 0.000 2.101 -1.452) 2.555 10.590 ( 0.000 2.488 1.257) 2.788 10.797 ( 0.000 2.561 0.740) 2.666 10.935 ( 0.000 -0.702 0.646) 0.954 10.959 ( 0.000 -2.248 0.853) 2.404 11.244 ( 0.000 -3.014 1.532) 3.381 11.385 ( 0.000 -0.753 0.653) 0.997 ======================= Grid point 73 (32/32) ======================= q-point: ( 0.33 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 1.480 1.346 -0.228) 2.013 0.973 ( -0.785 -0.603 -0.022) 0.991 1.196 ( 4.467 6.963 0.739) 8.306 1.336 ( -7.280 9.110 -0.257) 11.665 1.412 ( 0.160 0.458 0.970) 1.085 1.426 ( -1.345 0.318 0.027) 1.382 1.507 ( -1.359 0.491 0.622) 1.573 1.520 ( -1.322 2.389 0.529) 2.781 1.696 ( 8.938 -8.863 0.467) 12.596 1.795 ( 5.813 10.387 0.475) 11.913 1.856 ( 4.653 5.427 1.129) 7.238 1.921 ( -1.996 -1.786 -0.083) 2.680 2.209 ( -7.442 -2.069 0.504) 7.740 2.299 ( -16.159 -5.072 0.218) 16.938 2.451 ( 23.201 -1.896 -0.271) 23.280 2.618 ( 5.228 10.452 -0.021) 11.687 2.755 ( -6.699 2.831 0.415) 7.285 2.935 ( -14.341 1.548 -0.819) 14.448 3.131 ( 6.623 0.277 -0.119) 6.630 3.252 ( -3.586 1.774 -0.092) 4.002 3.461 ( 4.167 -1.276 -0.835) 4.437 3.495 ( 8.425 -0.188 -0.372) 8.435 3.520 ( -1.689 -1.713 -0.965) 2.592 3.723 ( -2.078 9.201 0.173) 9.434 3.864 ( -3.434 1.808 0.280) 3.891 3.907 ( -11.717 -6.014 -0.297) 13.174 4.145 ( 5.272 3.102 -0.210) 6.120 4.183 ( 6.377 -2.501 0.200) 6.853 4.201 ( 4.354 -1.121 0.095) 4.497 4.290 ( -0.628 -3.719 -0.059) 3.772 4.302 ( -1.555 -4.044 -0.943) 4.434 4.418 ( -8.814 -5.466 -0.351) 10.377 4.549 ( 3.935 0.810 0.009) 4.018 4.623 ( -2.914 3.856 -0.542) 4.863 4.742 ( 0.706 2.112 -0.083) 2.228 4.755 ( -0.577 2.515 -0.227) 2.590 4.831 ( 5.267 -1.918 -0.573) 5.635 4.954 ( -4.867 -1.708 -0.140) 5.160 5.044 ( 10.537 0.369 0.513) 10.556 5.108 ( 5.396 -3.009 0.446) 6.195 5.207 ( -4.480 -0.272 0.534) 4.520 5.252 ( -7.810 3.595 0.231) 8.600 5.570 ( 3.465 3.388 0.178) 4.849 5.628 ( -1.929 3.056 -0.001) 3.614 5.801 ( 1.650 -8.304 -0.081) 8.467 5.864 ( -4.121 -3.895 -0.003) 5.670 6.130 ( -0.564 -0.725 0.017) 0.918 6.154 ( -2.486 0.307 0.202) 2.513 6.244 ( 2.383 0.072 0.053) 2.385 6.287 ( -0.646 1.870 0.101) 1.981 6.304 ( 3.589 -4.943 0.247) 6.113 6.356 ( -2.161 -4.045 0.161) 4.589 6.829 ( 4.414 2.227 0.307) 4.954 6.907 ( -1.590 0.863 0.095) 1.812 6.950 ( 0.823 2.892 0.005) 3.006 7.011 ( -2.922 1.336 -0.033) 3.213 7.055 ( 0.400 -1.148 0.105) 1.220 7.059 ( 0.180 -1.654 -0.163) 1.672 7.130 ( -1.711 -1.648 0.010) 2.376 7.137 ( -1.328 -0.187 -0.045) 1.342 7.314 ( -0.367 -1.314 0.155) 1.373 7.322 ( -0.361 -1.604 -0.063) 1.645 7.510 ( 7.505 0.201 -0.107) 7.508 7.615 ( 1.290 1.456 -0.017) 1.945 7.662 ( -1.401 0.275 -0.046) 1.428 7.665 ( -3.528 -1.294 -0.286) 3.769 7.859 ( 5.780 0.578 0.267) 5.815 8.004 ( -7.005 2.063 0.263) 7.307 8.110 ( 1.257 0.285 0.556) 1.404 8.132 ( -0.666 1.452 0.554) 1.691 8.165 ( 0.487 0.393 -0.522) 0.815 8.178 ( -0.555 0.140 -0.372) 0.683 8.242 ( 0.524 0.050 0.011) 0.527 8.246 ( 0.079 1.379 -0.061) 1.383 8.545 ( 1.576 0.645 -0.602) 1.807 8.584 ( -1.802 -0.683 -0.497) 1.990 8.633 ( 1.087 -0.081 -0.306) 1.132 8.657 ( -0.987 0.860 -0.154) 1.318 9.125 ( 1.564 0.379 -0.861) 1.825 9.161 ( -1.153 1.762 -0.716) 2.224 9.210 ( 3.331 1.434 -0.209) 3.633 9.309 ( -4.979 3.752 -0.057) 6.235 9.557 ( 1.821 -0.639 0.417) 1.974 9.578 ( 2.090 -1.130 -1.392) 2.753 9.595 ( -1.432 -0.658 0.501) 1.654 9.629 ( -2.541 -1.978 -1.199) 3.436 9.726 ( 1.922 -4.238 -0.256) 4.660 9.763 ( -1.561 -4.297 -0.171) 4.574 9.974 ( 6.709 1.624 -1.062) 6.984 10.131 ( -7.356 1.997 -1.149) 7.708 10.660 ( 5.146 2.561 0.951) 5.826 10.757 ( -3.650 2.648 0.778) 4.576 10.941 ( 0.512 -1.498 0.790) 1.769 10.953 ( -0.550 -2.174 0.893) 2.414 11.281 ( 3.182 -2.119 1.227) 4.015 11.351 ( -2.978 -1.065 0.807) 3.264 =================== 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 3/14112 10.0 8.821 22.372 3.878 0.000 0.000 -0.000 3/14112 20.0 4.121 10.227 1.208 0.000 0.000 0.000 3/14112 30.0 3.758 7.264 0.730 0.000 0.000 0.000 3/14112 40.0 3.606 5.757 0.533 0.000 0.000 0.000 3/14112 50.0 3.373 4.794 0.424 0.000 0.000 0.000 3/14112 60.0 3.104 4.115 0.355 0.000 0.000 0.000 3/14112 70.0 2.841 3.608 0.307 0.000 0.000 0.000 3/14112 80.0 2.603 3.214 0.271 0.000 0.000 0.000 3/14112 90.0 2.393 2.900 0.244 0.000 0.000 0.000 3/14112 100.0 2.210 2.643 0.223 0.000 0.000 0.000 3/14112 110.0 2.052 2.430 0.205 0.000 0.000 0.000 3/14112 120.0 1.913 2.250 0.191 0.000 0.000 0.000 3/14112 130.0 1.792 2.095 0.179 0.000 0.000 0.000 3/14112 140.0 1.684 1.961 0.168 0.000 0.000 0.000 3/14112 150.0 1.589 1.844 0.159 0.000 0.000 0.000 3/14112 160.0 1.504 1.741 0.151 0.000 0.000 0.000 3/14112 170.0 1.428 1.648 0.144 0.000 0.000 0.000 3/14112 180.0 1.359 1.565 0.137 0.000 0.000 0.000 3/14112 190.0 1.296 1.491 0.131 0.000 0.000 0.000 3/14112 200.0 1.239 1.423 0.126 0.000 0.000 0.000 3/14112 210.0 1.186 1.361 0.121 0.000 0.000 0.000 3/14112 220.0 1.138 1.304 0.116 0.000 0.000 0.000 3/14112 230.0 1.094 1.252 0.112 0.000 0.000 0.000 3/14112 240.0 1.053 1.204 0.108 0.000 0.000 0.000 3/14112 250.0 1.014 1.160 0.104 0.000 0.000 0.000 3/14112 260.0 0.979 1.119 0.101 0.000 0.000 0.000 3/14112 270.0 0.946 1.080 0.098 0.000 0.000 0.000 3/14112 280.0 0.915 1.044 0.095 0.000 0.000 0.000 3/14112 290.0 0.886 1.011 0.092 0.000 0.000 0.000 3/14112 300.0 0.859 0.979 0.089 0.000 0.000 0.000 3/14112 310.0 0.833 0.950 0.087 0.000 0.000 0.000 3/14112 320.0 0.809 0.922 0.084 0.000 0.000 0.000 3/14112 330.0 0.786 0.896 0.082 0.000 0.000 0.000 3/14112 340.0 0.765 0.871 0.080 0.000 0.000 0.000 3/14112 350.0 0.745 0.848 0.078 0.000 0.000 0.000 3/14112 360.0 0.725 0.825 0.076 0.000 0.000 0.000 3/14112 370.0 0.707 0.804 0.074 0.000 0.000 0.000 3/14112 380.0 0.689 0.784 0.073 0.000 0.000 0.000 3/14112 390.0 0.673 0.765 0.071 0.000 0.000 0.000 3/14112 400.0 0.657 0.747 0.069 0.000 0.000 0.000 3/14112 410.0 0.642 0.730 0.068 0.000 0.000 0.000 3/14112 420.0 0.628 0.713 0.066 0.000 0.000 0.000 3/14112 430.0 0.614 0.697 0.065 0.000 0.000 0.000 3/14112 440.0 0.601 0.682 0.064 0.000 0.000 0.000 3/14112 450.0 0.588 0.668 0.062 0.000 0.000 0.000 3/14112 460.0 0.576 0.654 0.061 0.000 0.000 0.000 3/14112 470.0 0.564 0.641 0.060 0.000 0.000 0.000 3/14112 480.0 0.553 0.628 0.059 0.000 0.000 0.000 3/14112 490.0 0.542 0.616 0.058 0.000 0.000 0.000 3/14112 500.0 0.532 0.604 0.057 0.000 0.000 0.000 3/14112 510.0 0.522 0.593 0.056 0.000 0.000 0.000 3/14112 520.0 0.512 0.582 0.055 0.000 0.000 0.000 3/14112 530.0 0.503 0.571 0.054 0.000 0.000 0.000 3/14112 540.0 0.494 0.561 0.053 0.000 0.000 0.000 3/14112 550.0 0.486 0.551 0.052 0.000 0.000 0.000 3/14112 560.0 0.477 0.542 0.051 0.000 0.000 0.000 3/14112 570.0 0.469 0.532 0.050 0.000 0.000 0.000 3/14112 580.0 0.462 0.524 0.049 0.000 0.000 0.000 3/14112 590.0 0.454 0.515 0.049 0.000 0.000 0.000 3/14112 600.0 0.447 0.507 0.048 0.000 0.000 0.000 3/14112 610.0 0.440 0.499 0.047 0.000 0.000 0.000 3/14112 620.0 0.433 0.491 0.046 0.000 0.000 0.000 3/14112 630.0 0.426 0.483 0.046 0.000 0.000 0.000 3/14112 640.0 0.420 0.476 0.045 0.000 0.000 0.000 3/14112 650.0 0.414 0.469 0.044 0.000 0.000 0.000 3/14112 660.0 0.408 0.462 0.044 0.000 0.000 0.000 3/14112 670.0 0.402 0.455 0.043 0.000 0.000 0.000 3/14112 680.0 0.396 0.449 0.043 0.000 0.000 0.000 3/14112 690.0 0.390 0.443 0.042 0.000 0.000 0.000 3/14112 700.0 0.385 0.437 0.041 0.000 0.000 0.000 3/14112 710.0 0.380 0.431 0.041 0.000 0.000 0.000 3/14112 720.0 0.375 0.425 0.040 0.000 0.000 0.000 3/14112 730.0 0.370 0.419 0.040 0.000 0.000 0.000 3/14112 740.0 0.365 0.414 0.039 0.000 0.000 0.000 3/14112 750.0 0.360 0.408 0.039 0.000 0.000 0.000 3/14112 760.0 0.356 0.403 0.038 0.000 0.000 0.000 3/14112 770.0 0.351 0.398 0.038 0.000 0.000 0.000 3/14112 780.0 0.347 0.393 0.037 0.000 0.000 0.000 3/14112 790.0 0.343 0.388 0.037 0.000 0.000 0.000 3/14112 800.0 0.338 0.383 0.036 0.000 0.000 0.000 3/14112 810.0 0.334 0.379 0.036 0.000 0.000 0.000 3/14112 820.0 0.330 0.374 0.036 0.000 0.000 0.000 3/14112 830.0 0.326 0.370 0.035 0.000 0.000 0.000 3/14112 840.0 0.323 0.366 0.035 0.000 0.000 0.000 3/14112 850.0 0.319 0.361 0.034 0.000 0.000 0.000 3/14112 860.0 0.315 0.357 0.034 0.000 0.000 0.000 3/14112 870.0 0.312 0.353 0.034 0.000 0.000 0.000 3/14112 880.0 0.308 0.349 0.033 0.000 0.000 0.000 3/14112 890.0 0.305 0.346 0.033 0.000 0.000 0.000 3/14112 900.0 0.302 0.342 0.033 0.000 0.000 0.000 3/14112 910.0 0.298 0.338 0.032 0.000 0.000 0.000 3/14112 920.0 0.295 0.335 0.032 0.000 0.000 0.000 3/14112 930.0 0.292 0.331 0.032 0.000 0.000 0.000 3/14112 940.0 0.289 0.328 0.031 0.000 0.000 0.000 3/14112 950.0 0.286 0.324 0.031 0.000 0.000 0.000 3/14112 960.0 0.283 0.321 0.031 0.000 0.000 0.000 3/14112 970.0 0.280 0.318 0.030 0.000 0.000 0.000 3/14112 980.0 0.278 0.314 0.030 0.000 0.000 0.000 3/14112 990.0 0.275 0.311 0.030 0.000 0.000 0.000 3/14112 1000.0 0.272 0.308 0.029 0.000 0.000 0.000 3/14112 Thermal conductivity related properties were written into "kappa-m377.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:03:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|