----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:05:19]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.028635910000000 -6.691202590000000 0.000000000000000 b 7.028635910000000 6.691202590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.500229829999999 Atomic positions (fractional): *1 Br 0.61029176833373 0.88970823166627 0.25000000000000 79.904 2 Br 0.88970823166627 0.61029176833373 0.75000000000000 79.904 3 Br 0.38970823166627 0.11029176833373 0.75000000000000 79.904 4 Br 0.11029176833373 0.38970823166627 0.25000000000000 79.904 *5 Br 0.64196956189156 0.10697603162003 0.48580337086245 79.904 6 Br 0.85803043810844 0.39302396837997 0.98580337086245 79.904 7 Br 0.39302396837997 0.85803043810844 0.01419662913755 79.904 8 Br 0.10697603162003 0.64196956189156 0.51419662913755 79.904 9 Br 0.35803043810844 0.89302396837997 0.51419662913755 79.904 10 Br 0.14196956189156 0.60697603162003 0.01419662913755 79.904 11 Br 0.60697603162003 0.14196956189156 0.98580337086245 79.904 12 Br 0.89302396837997 0.35803043810844 0.48580337086245 79.904 *13 Br 0.85997280842747 0.14002719157253 0.23028581079236 79.904 14 Br 0.64002719157253 0.35997280842747 0.73028581079236 79.904 15 Br 0.35997280842747 0.64002719157253 0.26971418920764 79.904 16 Br 0.14002719157253 0.85997280842747 0.76971418920764 79.904 *17 Br 0.25514676837977 0.25514676837977 0.50000000000000 79.904 18 Br 0.24485323162023 0.24485323162023 0.00000000000000 79.904 19 Br 0.74485323162023 0.74485323162023 0.50000000000000 79.904 20 Br 0.75514676837977 0.75514676837977 0.00000000000000 79.904 *21 Br 0.21908564362383 0.03056526623594 0.25245565973776 79.904 22 Br 0.28091435637617 0.46943473376406 0.75245565973776 79.904 23 Br 0.46943473376406 0.28091435637617 0.24754434026224 79.904 24 Br 0.03056526623594 0.21908564362383 0.74754434026224 79.904 25 Br 0.78091435637617 0.96943473376406 0.74754434026224 79.904 26 Br 0.71908564362383 0.53056526623594 0.24754434026224 79.904 27 Br 0.53056526623594 0.71908564362383 0.75245565973776 79.904 28 Br 0.96943473376406 0.78091435637617 0.25245565973776 79.904 *29 Ta 0.87601300894426 0.12398699105574 0.58856440709268 180.948 30 Ta 0.62398699105574 0.37601300894426 0.08856440709268 180.948 31 Ta 0.37601300894426 0.62398699105574 0.91143559290732 180.948 32 Ta 0.12398699105574 0.87601300894426 0.41143559290732 180.948 *33 Ta 0.83831654265160 0.95238788173943 0.39130055120558 180.948 34 Ta 0.66168345734840 0.54761211826057 0.89130055120558 180.948 35 Ta 0.54761211826057 0.66168345734840 0.10869944879442 180.948 36 Ta 0.95238788173943 0.83831654265160 0.60869944879442 180.948 37 Ta 0.16168345734840 0.04761211826057 0.60869944879442 180.948 38 Ta 0.33831654265160 0.45238788173943 0.10869944879442 180.948 39 Ta 0.45238788173943 0.33831654265160 0.89130055120558 180.948 40 Ta 0.04761211826057 0.16168345734840 0.39130055120558 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.057271820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.382405179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.500229829999999 Atomic positions (fractional): *1 Br 0.75000000000000 0.13970823166627 0.25000000000000 79.904 > 1 2 Br 0.75000000000000 0.86029176833373 0.75000000000000 79.904 > 2 3 Br 0.25000000000000 0.86029176833373 0.75000000000000 79.904 > 3 4 Br 0.25000000000000 0.13970823166627 0.25000000000000 79.904 > 4 *5 Br 0.37447279675580 0.73250323486424 0.48580337086245 79.904 > 5 6 Br 0.62552720324420 0.76749676513576 0.98580337086245 79.904 > 6 7 Br 0.62552720324420 0.23250323486424 0.01419662913755 79.904 > 7 8 Br 0.37447279675580 0.26749676513576 0.51419662913755 79.904 > 8 9 Br 0.62552720324420 0.26749676513576 0.51419662913755 79.904 > 9 10 Br 0.37447279675580 0.23250323486424 0.01419662913755 79.904 > 10 11 Br 0.37447279675580 0.76749676513576 0.98580337086245 79.904 > 11 12 Br 0.62552720324420 0.73250323486424 0.48580337086245 79.904 > 12 *13 Br 0.50000000000000 0.64002719157253 0.23028581079236 79.904 > 13 14 Br 0.50000000000000 0.85997280842747 0.73028581079236 79.904 > 14 15 Br 0.50000000000000 0.14002719157253 0.26971418920764 79.904 > 15 16 Br 0.50000000000000 0.35997280842747 0.76971418920764 79.904 > 16 *17 Br 0.25514676837977 0.00000000000000 0.50000000000000 79.904 > 17 18 Br 0.24485323162023 0.00000000000000 0.00000000000000 79.904 > 18 19 Br 0.74485323162023 0.00000000000000 0.50000000000000 79.904 > 19 20 Br 0.75514676837977 0.00000000000000 0.00000000000000 79.904 > 20 *21 Br 0.12482545492989 0.90573981130606 0.25245565973776 79.904 > 21 22 Br 0.37517454507011 0.09426018869394 0.75245565973776 79.904 > 22 23 Br 0.37517454507011 0.90573981130606 0.24754434026224 79.904 > 23 24 Br 0.12482545492989 0.09426018869394 0.74754434026224 79.904 > 24 25 Br 0.87517454507012 0.09426018869394 0.74754434026224 79.904 > 25 26 Br 0.62482545492988 0.90573981130606 0.24754434026224 79.904 > 26 27 Br 0.62482545492988 0.09426018869394 0.75245565973776 79.904 > 27 28 Br 0.87517454507012 0.90573981130606 0.25245565973776 79.904 > 28 29 Br 0.25000000000000 0.63970823166627 0.25000000000000 79.904 > 1 30 Br 0.25000000000000 0.36029176833373 0.75000000000000 79.904 > 2 31 Br 0.75000000000000 0.36029176833373 0.75000000000000 79.904 > 3 32 Br 0.75000000000000 0.63970823166627 0.25000000000000 79.904 > 4 33 Br 0.87447279675580 0.23250323486424 0.48580337086245 79.904 > 5 34 Br 0.12552720324420 0.26749676513576 0.98580337086245 79.904 > 6 35 Br 0.12552720324420 0.73250323486424 0.01419662913755 79.904 > 7 36 Br 0.87447279675580 0.76749676513576 0.51419662913755 79.904 > 8 37 Br 0.12552720324420 0.76749676513576 0.51419662913755 79.904 > 9 38 Br 0.87447279675580 0.73250323486424 0.01419662913755 79.904 > 10 39 Br 0.87447279675580 0.26749676513576 0.98580337086245 79.904 > 11 40 Br 0.12552720324420 0.23250323486424 0.48580337086245 79.904 > 12 41 Br 0.00000000000000 0.14002719157253 0.23028581079236 79.904 > 13 42 Br 0.00000000000000 0.35997280842747 0.73028581079236 79.904 > 14 43 Br 0.00000000000000 0.64002719157253 0.26971418920764 79.904 > 15 44 Br 0.00000000000000 0.85997280842747 0.76971418920764 79.904 > 16 45 Br 0.75514676837977 0.50000000000000 0.50000000000000 79.904 > 17 46 Br 0.74485323162023 0.50000000000000 0.00000000000000 79.904 > 18 47 Br 0.24485323162023 0.50000000000000 0.50000000000000 79.904 > 19 48 Br 0.25514676837977 0.50000000000000 0.00000000000000 79.904 > 20 49 Br 0.62482545492988 0.40573981130606 0.25245565973776 79.904 > 21 50 Br 0.87517454507012 0.59426018869394 0.75245565973776 79.904 > 22 51 Br 0.87517454507012 0.40573981130606 0.24754434026224 79.904 > 23 52 Br 0.62482545492988 0.59426018869394 0.74754434026224 79.904 > 24 53 Br 0.37517454507011 0.59426018869394 0.74754434026224 79.904 > 25 54 Br 0.12482545492989 0.40573981130606 0.24754434026224 79.904 > 26 55 Br 0.12482545492989 0.59426018869394 0.75245565973776 79.904 > 27 56 Br 0.37517454507011 0.40573981130606 0.25245565973776 79.904 > 28 *57 Ta 0.50000000000000 0.62398699105574 0.58856440709268 180.948 > 29 58 Ta 0.50000000000000 0.87601300894426 0.08856440709268 180.948 > 30 59 Ta 0.50000000000000 0.12398699105574 0.91143559290732 180.948 > 31 60 Ta 0.50000000000000 0.37601300894426 0.41143559290732 180.948 > 32 *61 Ta 0.89535221219552 0.05703566954392 0.39130055120558 180.948 > 33 62 Ta 0.60464778780448 0.94296433045608 0.89130055120558 180.948 > 34 63 Ta 0.60464778780448 0.05703566954392 0.10869944879442 180.948 > 35 64 Ta 0.89535221219552 0.94296433045608 0.60869944879442 180.948 > 36 65 Ta 0.10464778780448 0.94296433045608 0.60869944879442 180.948 > 37 66 Ta 0.39535221219552 0.05703566954392 0.10869944879442 180.948 > 38 67 Ta 0.39535221219552 0.94296433045608 0.89130055120558 180.948 > 39 68 Ta 0.10464778780448 0.05703566954392 0.39130055120558 180.948 > 40 69 Ta 0.00000000000000 0.12398699105574 0.58856440709268 180.948 > 29 70 Ta 0.00000000000000 0.37601300894426 0.08856440709268 180.948 > 30 71 Ta 0.00000000000000 0.62398699105574 0.91143559290732 180.948 > 31 72 Ta 0.00000000000000 0.87601300894426 0.41143559290732 180.948 > 32 73 Ta 0.39535221219552 0.55703566954392 0.39130055120558 180.948 > 33 74 Ta 0.10464778780448 0.44296433045608 0.89130055120558 180.948 > 34 75 Ta 0.10464778780448 0.55703566954392 0.10869944879442 180.948 > 35 76 Ta 0.39535221219552 0.44296433045608 0.60869944879442 180.948 > 36 77 Ta 0.60464778780448 0.44296433045608 0.60869944879442 180.948 > 37 78 Ta 0.89535221219552 0.55703566954392 0.10869944879442 180.948 > 38 79 Ta 0.89535221219552 0.44296433045608 0.89130055120558 180.948 > 39 80 Ta 0.60464778780448 0.55703566954392 0.39130055120558 180.948 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.057271820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.382405179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.500229829999999 Atomic positions (fractional): *1 Br 0.75000000000000 0.13970823166627 0.25000000000000 79.904 > 1 2 Br 0.75000000000000 0.86029176833373 0.75000000000000 79.904 > 2 3 Br 0.25000000000000 0.86029176833373 0.75000000000000 79.904 > 3 4 Br 0.25000000000000 0.13970823166627 0.25000000000000 79.904 > 4 *5 Br 0.37447279675580 0.73250323486424 0.48580337086245 79.904 > 5 6 Br 0.62552720324420 0.76749676513576 0.98580337086245 79.904 > 6 7 Br 0.62552720324420 0.23250323486424 0.01419662913755 79.904 > 7 8 Br 0.37447279675580 0.26749676513576 0.51419662913755 79.904 > 8 9 Br 0.62552720324420 0.26749676513576 0.51419662913755 79.904 > 9 10 Br 0.37447279675580 0.23250323486424 0.01419662913755 79.904 > 10 11 Br 0.37447279675580 0.76749676513576 0.98580337086245 79.904 > 11 12 Br 0.62552720324420 0.73250323486424 0.48580337086245 79.904 > 12 *13 Br 0.50000000000000 0.64002719157253 0.23028581079236 79.904 > 13 14 Br 0.50000000000000 0.85997280842747 0.73028581079236 79.904 > 14 15 Br 0.50000000000000 0.14002719157253 0.26971418920764 79.904 > 15 16 Br 0.50000000000000 0.35997280842747 0.76971418920764 79.904 > 16 *17 Br 0.25514676837977 0.00000000000000 0.50000000000000 79.904 > 17 18 Br 0.24485323162023 0.00000000000000 0.00000000000000 79.904 > 18 19 Br 0.74485323162023 0.00000000000000 0.50000000000000 79.904 > 19 20 Br 0.75514676837977 0.00000000000000 0.00000000000000 79.904 > 20 *21 Br 0.12482545492989 0.90573981130606 0.25245565973776 79.904 > 21 22 Br 0.37517454507011 0.09426018869394 0.75245565973776 79.904 > 22 23 Br 0.37517454507011 0.90573981130606 0.24754434026224 79.904 > 23 24 Br 0.12482545492989 0.09426018869394 0.74754434026224 79.904 > 24 25 Br 0.87517454507012 0.09426018869394 0.74754434026224 79.904 > 25 26 Br 0.62482545492988 0.90573981130606 0.24754434026224 79.904 > 26 27 Br 0.62482545492988 0.09426018869394 0.75245565973776 79.904 > 27 28 Br 0.87517454507012 0.90573981130606 0.25245565973776 79.904 > 28 29 Br 0.25000000000000 0.63970823166627 0.25000000000000 79.904 > 1 30 Br 0.25000000000000 0.36029176833373 0.75000000000000 79.904 > 2 31 Br 0.75000000000000 0.36029176833373 0.75000000000000 79.904 > 3 32 Br 0.75000000000000 0.63970823166627 0.25000000000000 79.904 > 4 33 Br 0.87447279675580 0.23250323486424 0.48580337086245 79.904 > 5 34 Br 0.12552720324420 0.26749676513576 0.98580337086245 79.904 > 6 35 Br 0.12552720324420 0.73250323486424 0.01419662913755 79.904 > 7 36 Br 0.87447279675580 0.76749676513576 0.51419662913755 79.904 > 8 37 Br 0.12552720324420 0.76749676513576 0.51419662913755 79.904 > 9 38 Br 0.87447279675580 0.73250323486424 0.01419662913755 79.904 > 10 39 Br 0.87447279675580 0.26749676513576 0.98580337086245 79.904 > 11 40 Br 0.12552720324420 0.23250323486424 0.48580337086245 79.904 > 12 41 Br 0.00000000000000 0.14002719157253 0.23028581079236 79.904 > 13 42 Br 0.00000000000000 0.35997280842747 0.73028581079236 79.904 > 14 43 Br 0.00000000000000 0.64002719157253 0.26971418920764 79.904 > 15 44 Br 0.00000000000000 0.85997280842747 0.76971418920764 79.904 > 16 45 Br 0.75514676837977 0.50000000000000 0.50000000000000 79.904 > 17 46 Br 0.74485323162023 0.50000000000000 0.00000000000000 79.904 > 18 47 Br 0.24485323162023 0.50000000000000 0.50000000000000 79.904 > 19 48 Br 0.25514676837977 0.50000000000000 0.00000000000000 79.904 > 20 49 Br 0.62482545492988 0.40573981130606 0.25245565973776 79.904 > 21 50 Br 0.87517454507012 0.59426018869394 0.75245565973776 79.904 > 22 51 Br 0.87517454507012 0.40573981130606 0.24754434026224 79.904 > 23 52 Br 0.62482545492988 0.59426018869394 0.74754434026224 79.904 > 24 53 Br 0.37517454507011 0.59426018869394 0.74754434026224 79.904 > 25 54 Br 0.12482545492989 0.40573981130606 0.24754434026224 79.904 > 26 55 Br 0.12482545492989 0.59426018869394 0.75245565973776 79.904 > 27 56 Br 0.37517454507011 0.40573981130606 0.25245565973776 79.904 > 28 *57 Ta 0.50000000000000 0.62398699105574 0.58856440709268 180.948 > 29 58 Ta 0.50000000000000 0.87601300894426 0.08856440709268 180.948 > 30 59 Ta 0.50000000000000 0.12398699105574 0.91143559290732 180.948 > 31 60 Ta 0.50000000000000 0.37601300894426 0.41143559290732 180.948 > 32 *61 Ta 0.89535221219552 0.05703566954392 0.39130055120558 180.948 > 33 62 Ta 0.60464778780448 0.94296433045608 0.89130055120558 180.948 > 34 63 Ta 0.60464778780448 0.05703566954392 0.10869944879442 180.948 > 35 64 Ta 0.89535221219552 0.94296433045608 0.60869944879442 180.948 > 36 65 Ta 0.10464778780448 0.94296433045608 0.60869944879442 180.948 > 37 66 Ta 0.39535221219552 0.05703566954392 0.10869944879442 180.948 > 38 67 Ta 0.39535221219552 0.94296433045608 0.89130055120558 180.948 > 39 68 Ta 0.10464778780448 0.05703566954392 0.39130055120558 180.948 > 40 69 Ta 0.00000000000000 0.12398699105574 0.58856440709268 180.948 > 29 70 Ta 0.00000000000000 0.37601300894426 0.08856440709268 180.948 > 30 71 Ta 0.00000000000000 0.62398699105574 0.91143559290732 180.948 > 31 72 Ta 0.00000000000000 0.87601300894426 0.41143559290732 180.948 > 32 73 Ta 0.39535221219552 0.55703566954392 0.39130055120558 180.948 > 33 74 Ta 0.10464778780448 0.44296433045608 0.89130055120558 180.948 > 34 75 Ta 0.10464778780448 0.55703566954392 0.10869944879442 180.948 > 35 76 Ta 0.39535221219552 0.44296433045608 0.60869944879442 180.948 > 36 77 Ta 0.60464778780448 0.44296433045608 0.60869944879442 180.948 > 37 78 Ta 0.89535221219552 0.55703566954392 0.10869944879442 180.948 > 38 79 Ta 0.89535221219552 0.44296433045608 0.89130055120558 180.948 > 39 80 Ta 0.60464778780448 0.55703566954392 0.39130055120558 180.948 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3310246 0.0000000 0.0000000 0.0000000 5.6997053 0.0000000 0.0000000 0.0000000 5.9971920 -------------------------- Born effective charges -------------------------- 1 Br -2.0635224 0.0000000 -1.3200180 0.0000000 -0.4789252 0.0000000 -1.3719370 0.0000000 -1.3435160 2 Br -2.0635224 0.0000000 1.3200180 0.0000000 -0.4789252 0.0000000 1.3719370 0.0000000 -1.3435160 3 Br -2.0635224 0.0000000 -1.3200180 0.0000000 -0.4789252 0.0000000 -1.3719370 0.0000000 -1.3435160 4 Br -2.0635224 0.0000000 1.3200180 0.0000000 -0.4789252 0.0000000 1.3719370 0.0000000 -1.3435160 5 Br -0.5050821 0.5537518 -0.2853554 0.4871658 -1.3037834 -0.0384413 -0.2892668 -0.0072836 -0.3514787 6 Br -0.5050821 0.5537518 0.2853554 0.4871658 -1.3037834 0.0384413 0.2892668 0.0072836 -0.3514787 7 Br -0.5050821 -0.5537518 -0.2853554 -0.4871658 -1.3037834 0.0384413 -0.2892668 0.0072836 -0.3514787 8 Br -0.5050821 -0.5537518 0.2853554 -0.4871658 -1.3037834 -0.0384413 0.2892668 -0.0072836 -0.3514787 9 Br -0.5050821 0.5537518 -0.2853554 0.4871658 -1.3037834 -0.0384413 -0.2892668 -0.0072836 -0.3514787 10 Br -0.5050821 0.5537518 0.2853554 0.4871658 -1.3037834 0.0384413 0.2892668 0.0072836 -0.3514787 11 Br -0.5050821 -0.5537518 -0.2853554 -0.4871658 -1.3037834 0.0384413 -0.2892668 0.0072836 -0.3514787 12 Br -0.5050821 -0.5537518 0.2853554 -0.4871658 -1.3037834 -0.0384413 0.2892668 -0.0072836 -0.3514787 13 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 1.0951993 0.0000000 0.8990715 -1.4324560 14 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 -1.0951993 0.0000000 -0.8990715 -1.4324560 15 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 -1.0951993 0.0000000 -0.8990715 -1.4324560 16 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 1.0951993 0.0000000 0.8990715 -1.4324560 17 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 0.1314596 0.0000000 0.1093309 -0.2785253 18 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 -0.1314596 0.0000000 -0.1093309 -0.2785253 19 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 0.1314596 0.0000000 0.1093309 -0.2785253 20 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 -0.1314596 0.0000000 -0.1093309 -0.2785253 21 Br -0.4839937 0.1319379 0.6210868 0.0787113 -0.5127662 -0.3901617 0.5184268 -0.4400639 -0.9708135 22 Br -0.4839937 0.1319379 -0.6210868 0.0787113 -0.5127662 0.3901617 -0.5184268 0.4400639 -0.9708135 23 Br -0.4839937 -0.1319379 0.6210868 -0.0787113 -0.5127662 0.3901617 0.5184268 0.4400639 -0.9708135 24 Br -0.4839937 -0.1319379 -0.6210868 -0.0787113 -0.5127662 -0.3901617 -0.5184268 -0.4400639 -0.9708135 25 Br -0.4839937 0.1319379 0.6210868 0.0787113 -0.5127662 -0.3901617 0.5184268 -0.4400639 -0.9708135 26 Br -0.4839937 0.1319379 -0.6210868 0.0787113 -0.5127662 0.3901617 -0.5184268 0.4400639 -0.9708135 27 Br -0.4839937 -0.1319379 0.6210868 -0.0787113 -0.5127662 0.3901617 0.5184268 0.4400639 -0.9708135 28 Br -0.4839937 -0.1319379 -0.6210868 -0.0787113 -0.5127662 -0.3901617 -0.5184268 -0.4400639 -0.9708135 29 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 0.5457996 0.0000000 0.6225027 1.8079175 30 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 -0.5457996 0.0000000 -0.6225027 1.8079175 31 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 -0.5457996 0.0000000 -0.6225027 1.8079175 32 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 0.5457996 0.0000000 0.6225027 1.8079175 33 Ta 2.3599939 -0.5512499 0.8063745 -0.0565284 1.4586265 -0.2380817 0.7479938 -0.2708986 1.9455821 34 Ta 2.3599939 -0.5512499 -0.8063745 -0.0565284 1.4586265 0.2380817 -0.7479938 0.2708986 1.9455821 35 Ta 2.3599939 0.5512499 0.8063745 0.0565284 1.4586265 0.2380817 0.7479938 0.2708986 1.9455821 36 Ta 2.3599939 0.5512499 -0.8063745 0.0565284 1.4586265 -0.2380817 -0.7479938 -0.2708986 1.9455821 37 Ta 2.3599939 -0.5512499 0.8063745 -0.0565284 1.4586265 -0.2380817 0.7479938 -0.2708986 1.9455821 38 Ta 2.3599939 -0.5512499 -0.8063745 -0.0565284 1.4586265 0.2380817 -0.7479938 0.2708986 1.9455821 39 Ta 2.3599939 0.5512499 0.8063745 0.0565284 1.4586265 0.2380817 0.7479938 0.2708986 1.9455821 40 Ta 2.3599939 0.5512499 -0.8063745 0.0565284 1.4586265 -0.2380817 -0.7479938 -0.2708986 1.9455821 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18516/18516 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1932 Number of blocks in projector: 1932 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: 416 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1932, 1885), data: False |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (376, 370), data: True |-- (384, 376), data: True |-- (416, 404), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 640 - Time: 0.314 Solver_block: 200 / 640 - Time: 0.282 Solver_block: 300 / 640 - Time: 0.281 Solver_block: 400 / 640 - Time: 0.277 Solver_block: 500 / 640 - Time: 0.278 Solver_block: 600 / 640 - Time: 0.278 Solver_block: 640 / 640 - Time: 0.140 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.891 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 18516/18516 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1932 Number of blocks in projector: 1932 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: 416 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1932, 1885), data: False |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (376, 370), data: True |-- (384, 376), data: True |-- (416, 404), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:05:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:05:37]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.028635910000000 -6.691202590000000 0.000000000000000 b 7.028635910000000 6.691202590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.500229829999999 Atomic positions (fractional): 1 Br 0.61029176833373 0.88970823166627 0.25000000000000 79.904 2 Br 0.88970823166627 0.61029176833373 0.75000000000000 79.904 3 Br 0.38970823166627 0.11029176833373 0.75000000000000 79.904 4 Br 0.11029176833373 0.38970823166627 0.25000000000000 79.904 5 Br 0.64196956189156 0.10697603162003 0.48580337086245 79.904 6 Br 0.85803043810844 0.39302396837997 0.98580337086245 79.904 7 Br 0.39302396837997 0.85803043810844 0.01419662913755 79.904 8 Br 0.10697603162003 0.64196956189156 0.51419662913755 79.904 9 Br 0.35803043810844 0.89302396837997 0.51419662913755 79.904 10 Br 0.14196956189156 0.60697603162003 0.01419662913755 79.904 11 Br 0.60697603162003 0.14196956189156 0.98580337086245 79.904 12 Br 0.89302396837997 0.35803043810844 0.48580337086245 79.904 13 Br 0.85997280842747 0.14002719157253 0.23028581079236 79.904 14 Br 0.64002719157253 0.35997280842747 0.73028581079236 79.904 15 Br 0.35997280842747 0.64002719157253 0.26971418920764 79.904 16 Br 0.14002719157253 0.85997280842747 0.76971418920764 79.904 17 Br 0.25514676837977 0.25514676837977 0.50000000000000 79.904 18 Br 0.24485323162023 0.24485323162023 0.00000000000000 79.904 19 Br 0.74485323162023 0.74485323162023 0.50000000000000 79.904 20 Br 0.75514676837977 0.75514676837977 0.00000000000000 79.904 21 Br 0.21908564362383 0.03056526623594 0.25245565973776 79.904 22 Br 0.28091435637617 0.46943473376406 0.75245565973776 79.904 23 Br 0.46943473376406 0.28091435637617 0.24754434026224 79.904 24 Br 0.03056526623594 0.21908564362383 0.74754434026224 79.904 25 Br 0.78091435637617 0.96943473376406 0.74754434026224 79.904 26 Br 0.71908564362383 0.53056526623594 0.24754434026224 79.904 27 Br 0.53056526623594 0.71908564362383 0.75245565973776 79.904 28 Br 0.96943473376406 0.78091435637617 0.25245565973776 79.904 29 Ta 0.87601300894426 0.12398699105574 0.58856440709268 180.948 30 Ta 0.62398699105574 0.37601300894426 0.08856440709268 180.948 31 Ta 0.37601300894426 0.62398699105574 0.91143559290732 180.948 32 Ta 0.12398699105574 0.87601300894426 0.41143559290732 180.948 33 Ta 0.83831654265160 0.95238788173943 0.39130055120558 180.948 34 Ta 0.66168345734840 0.54761211826057 0.89130055120558 180.948 35 Ta 0.54761211826057 0.66168345734840 0.10869944879442 180.948 36 Ta 0.95238788173943 0.83831654265160 0.60869944879442 180.948 37 Ta 0.16168345734840 0.04761211826057 0.60869944879442 180.948 38 Ta 0.33831654265160 0.45238788173943 0.10869944879442 180.948 39 Ta 0.45238788173943 0.33831654265160 0.89130055120558 180.948 40 Ta 0.04761211826057 0.16168345734840 0.39130055120558 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.057271820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.382405179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.500229829999999 Atomic positions (fractional): 1 Br 0.75000000000000 0.13970823166627 0.25000000000000 79.904 > 1 2 Br 0.75000000000000 0.86029176833373 0.75000000000000 79.904 > 2 3 Br 0.25000000000000 0.86029176833373 0.75000000000000 79.904 > 3 4 Br 0.25000000000000 0.13970823166627 0.25000000000000 79.904 > 4 5 Br 0.37447279675580 0.73250323486424 0.48580337086245 79.904 > 5 6 Br 0.62552720324420 0.76749676513576 0.98580337086245 79.904 > 6 7 Br 0.62552720324420 0.23250323486424 0.01419662913755 79.904 > 7 8 Br 0.37447279675580 0.26749676513576 0.51419662913755 79.904 > 8 9 Br 0.62552720324420 0.26749676513576 0.51419662913755 79.904 > 9 10 Br 0.37447279675580 0.23250323486424 0.01419662913755 79.904 > 10 11 Br 0.37447279675580 0.76749676513576 0.98580337086245 79.904 > 11 12 Br 0.62552720324420 0.73250323486424 0.48580337086245 79.904 > 12 13 Br 0.50000000000000 0.64002719157253 0.23028581079236 79.904 > 13 14 Br 0.50000000000000 0.85997280842747 0.73028581079236 79.904 > 14 15 Br 0.50000000000000 0.14002719157253 0.26971418920764 79.904 > 15 16 Br 0.50000000000000 0.35997280842747 0.76971418920764 79.904 > 16 17 Br 0.25514676837977 0.00000000000000 0.50000000000000 79.904 > 17 18 Br 0.24485323162023 0.00000000000000 0.00000000000000 79.904 > 18 19 Br 0.74485323162023 0.00000000000000 0.50000000000000 79.904 > 19 20 Br 0.75514676837977 0.00000000000000 0.00000000000000 79.904 > 20 21 Br 0.12482545492989 0.90573981130606 0.25245565973776 79.904 > 21 22 Br 0.37517454507011 0.09426018869394 0.75245565973776 79.904 > 22 23 Br 0.37517454507011 0.90573981130606 0.24754434026224 79.904 > 23 24 Br 0.12482545492989 0.09426018869394 0.74754434026224 79.904 > 24 25 Br 0.87517454507012 0.09426018869394 0.74754434026224 79.904 > 25 26 Br 0.62482545492988 0.90573981130606 0.24754434026224 79.904 > 26 27 Br 0.62482545492988 0.09426018869394 0.75245565973776 79.904 > 27 28 Br 0.87517454507012 0.90573981130606 0.25245565973776 79.904 > 28 29 Br 0.25000000000000 0.63970823166627 0.25000000000000 79.904 > 1 30 Br 0.25000000000000 0.36029176833373 0.75000000000000 79.904 > 2 31 Br 0.75000000000000 0.36029176833373 0.75000000000000 79.904 > 3 32 Br 0.75000000000000 0.63970823166627 0.25000000000000 79.904 > 4 33 Br 0.87447279675580 0.23250323486424 0.48580337086245 79.904 > 5 34 Br 0.12552720324420 0.26749676513576 0.98580337086245 79.904 > 6 35 Br 0.12552720324420 0.73250323486424 0.01419662913755 79.904 > 7 36 Br 0.87447279675580 0.76749676513576 0.51419662913755 79.904 > 8 37 Br 0.12552720324420 0.76749676513576 0.51419662913755 79.904 > 9 38 Br 0.87447279675580 0.73250323486424 0.01419662913755 79.904 > 10 39 Br 0.87447279675580 0.26749676513576 0.98580337086245 79.904 > 11 40 Br 0.12552720324420 0.23250323486424 0.48580337086245 79.904 > 12 41 Br 0.00000000000000 0.14002719157253 0.23028581079236 79.904 > 13 42 Br 0.00000000000000 0.35997280842747 0.73028581079236 79.904 > 14 43 Br 0.00000000000000 0.64002719157253 0.26971418920764 79.904 > 15 44 Br 0.00000000000000 0.85997280842747 0.76971418920764 79.904 > 16 45 Br 0.75514676837977 0.50000000000000 0.50000000000000 79.904 > 17 46 Br 0.74485323162023 0.50000000000000 0.00000000000000 79.904 > 18 47 Br 0.24485323162023 0.50000000000000 0.50000000000000 79.904 > 19 48 Br 0.25514676837977 0.50000000000000 0.00000000000000 79.904 > 20 49 Br 0.62482545492988 0.40573981130606 0.25245565973776 79.904 > 21 50 Br 0.87517454507012 0.59426018869394 0.75245565973776 79.904 > 22 51 Br 0.87517454507012 0.40573981130606 0.24754434026224 79.904 > 23 52 Br 0.62482545492988 0.59426018869394 0.74754434026224 79.904 > 24 53 Br 0.37517454507011 0.59426018869394 0.74754434026224 79.904 > 25 54 Br 0.12482545492989 0.40573981130606 0.24754434026224 79.904 > 26 55 Br 0.12482545492989 0.59426018869394 0.75245565973776 79.904 > 27 56 Br 0.37517454507011 0.40573981130606 0.25245565973776 79.904 > 28 57 Ta 0.50000000000000 0.62398699105574 0.58856440709268 180.948 > 57 58 Ta 0.50000000000000 0.87601300894426 0.08856440709268 180.948 > 58 59 Ta 0.50000000000000 0.12398699105574 0.91143559290732 180.948 > 59 60 Ta 0.50000000000000 0.37601300894426 0.41143559290732 180.948 > 60 61 Ta 0.89535221219552 0.05703566954392 0.39130055120558 180.948 > 61 62 Ta 0.60464778780448 0.94296433045608 0.89130055120558 180.948 > 62 63 Ta 0.60464778780448 0.05703566954392 0.10869944879442 180.948 > 63 64 Ta 0.89535221219552 0.94296433045608 0.60869944879442 180.948 > 64 65 Ta 0.10464778780448 0.94296433045608 0.60869944879442 180.948 > 65 66 Ta 0.39535221219552 0.05703566954392 0.10869944879442 180.948 > 66 67 Ta 0.39535221219552 0.94296433045608 0.89130055120558 180.948 > 67 68 Ta 0.10464778780448 0.05703566954392 0.39130055120558 180.948 > 68 69 Ta 0.00000000000000 0.12398699105574 0.58856440709268 180.948 > 57 70 Ta 0.00000000000000 0.37601300894426 0.08856440709268 180.948 > 58 71 Ta 0.00000000000000 0.62398699105574 0.91143559290732 180.948 > 59 72 Ta 0.00000000000000 0.87601300894426 0.41143559290732 180.948 > 60 73 Ta 0.39535221219552 0.55703566954392 0.39130055120558 180.948 > 61 74 Ta 0.10464778780448 0.44296433045608 0.89130055120558 180.948 > 62 75 Ta 0.10464778780448 0.55703566954392 0.10869944879442 180.948 > 63 76 Ta 0.39535221219552 0.44296433045608 0.60869944879442 180.948 > 64 77 Ta 0.60464778780448 0.44296433045608 0.60869944879442 180.948 > 65 78 Ta 0.89535221219552 0.55703566954392 0.10869944879442 180.948 > 66 79 Ta 0.89535221219552 0.44296433045608 0.89130055120558 180.948 > 67 80 Ta 0.60464778780448 0.55703566954392 0.39130055120558 180.948 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3310246 0.0000000 0.0000000 0.0000000 5.6997053 0.0000000 0.0000000 0.0000000 5.9971920 -------------------------- Born effective charges -------------------------- 1 Br -2.0635224 0.0000000 -1.3200180 0.0000000 -0.4789252 0.0000000 -1.3719370 0.0000000 -1.3435160 2 Br -2.0635224 0.0000000 1.3200180 0.0000000 -0.4789252 0.0000000 1.3719370 0.0000000 -1.3435160 3 Br -2.0635224 0.0000000 -1.3200180 0.0000000 -0.4789252 0.0000000 -1.3719370 0.0000000 -1.3435160 4 Br -2.0635224 0.0000000 1.3200180 0.0000000 -0.4789252 0.0000000 1.3719370 0.0000000 -1.3435160 5 Br -0.5050821 0.5537518 -0.2853554 0.4871658 -1.3037834 -0.0384413 -0.2892668 -0.0072836 -0.3514787 6 Br -0.5050821 0.5537518 0.2853554 0.4871658 -1.3037834 0.0384413 0.2892668 0.0072836 -0.3514787 7 Br -0.5050821 -0.5537518 -0.2853554 -0.4871658 -1.3037834 0.0384413 -0.2892668 0.0072836 -0.3514787 8 Br -0.5050821 -0.5537518 0.2853554 -0.4871658 -1.3037834 -0.0384413 0.2892668 -0.0072836 -0.3514787 9 Br -0.5050821 0.5537518 -0.2853554 0.4871658 -1.3037834 -0.0384413 -0.2892668 -0.0072836 -0.3514787 10 Br -0.5050821 0.5537518 0.2853554 0.4871658 -1.3037834 0.0384413 0.2892668 0.0072836 -0.3514787 11 Br -0.5050821 -0.5537518 -0.2853554 -0.4871658 -1.3037834 0.0384413 -0.2892668 0.0072836 -0.3514787 12 Br -0.5050821 -0.5537518 0.2853554 -0.4871658 -1.3037834 -0.0384413 0.2892668 -0.0072836 -0.3514787 13 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 1.0951993 0.0000000 0.8990715 -1.4324560 14 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 -1.0951993 0.0000000 -0.8990715 -1.4324560 15 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 -1.0951993 0.0000000 -0.8990715 -1.4324560 16 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 1.0951993 0.0000000 0.8990715 -1.4324560 17 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 0.1314596 0.0000000 0.1093309 -0.2785253 18 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 -0.1314596 0.0000000 -0.1093309 -0.2785253 19 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 0.1314596 0.0000000 0.1093309 -0.2785253 20 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 -0.1314596 0.0000000 -0.1093309 -0.2785253 21 Br -0.4839937 0.1319379 0.6210868 0.0787113 -0.5127662 -0.3901617 0.5184268 -0.4400639 -0.9708135 22 Br -0.4839937 0.1319379 -0.6210868 0.0787113 -0.5127662 0.3901617 -0.5184268 0.4400639 -0.9708135 23 Br -0.4839937 -0.1319379 0.6210868 -0.0787113 -0.5127662 0.3901617 0.5184268 0.4400639 -0.9708135 24 Br -0.4839937 -0.1319379 -0.6210868 -0.0787113 -0.5127662 -0.3901617 -0.5184268 -0.4400639 -0.9708135 25 Br -0.4839937 0.1319379 0.6210868 0.0787113 -0.5127662 -0.3901617 0.5184268 -0.4400639 -0.9708135 26 Br -0.4839937 0.1319379 -0.6210868 0.0787113 -0.5127662 0.3901617 -0.5184268 0.4400639 -0.9708135 27 Br -0.4839937 -0.1319379 0.6210868 -0.0787113 -0.5127662 0.3901617 0.5184268 0.4400639 -0.9708135 28 Br -0.4839937 -0.1319379 -0.6210868 -0.0787113 -0.5127662 -0.3901617 -0.5184268 -0.4400639 -0.9708135 29 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 0.5457996 0.0000000 0.6225027 1.8079175 30 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 -0.5457996 0.0000000 -0.6225027 1.8079175 31 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 -0.5457996 0.0000000 -0.6225027 1.8079175 32 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 0.5457996 0.0000000 0.6225027 1.8079175 33 Ta 2.3599939 -0.5512499 0.8063745 -0.0565284 1.4586265 -0.2380817 0.7479938 -0.2708986 1.9455821 34 Ta 2.3599939 -0.5512499 -0.8063745 -0.0565284 1.4586265 0.2380817 -0.7479938 0.2708986 1.9455821 35 Ta 2.3599939 0.5512499 0.8063745 0.0565284 1.4586265 0.2380817 0.7479938 0.2708986 1.9455821 36 Ta 2.3599939 0.5512499 -0.8063745 0.0565284 1.4586265 -0.2380817 -0.7479938 -0.2708986 1.9455821 37 Ta 2.3599939 -0.5512499 0.8063745 -0.0565284 1.4586265 -0.2380817 0.7479938 -0.2708986 1.9455821 38 Ta 2.3599939 -0.5512499 -0.8063745 -0.0565284 1.4586265 0.2380817 -0.7479938 0.2708986 1.9455821 39 Ta 2.3599939 0.5512499 0.8063745 0.0565284 1.4586265 0.2380817 0.7479938 0.2708986 1.9455821 40 Ta 2.3599939 0.5512499 -0.8063745 0.0565284 1.4586265 -0.2380817 -0.7479938 -0.2708986 1.9455821 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:05:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:05:52]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.028635910000000 -6.691202590000000 0.000000000000000 b 7.028635910000000 6.691202590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.500229829999999 Atomic positions (fractional): 1 Br 0.61029176833373 0.88970823166627 0.25000000000000 79.904 2 Br 0.88970823166627 0.61029176833373 0.75000000000000 79.904 3 Br 0.38970823166627 0.11029176833373 0.75000000000000 79.904 4 Br 0.11029176833373 0.38970823166627 0.25000000000000 79.904 5 Br 0.64196956189156 0.10697603162003 0.48580337086245 79.904 6 Br 0.85803043810844 0.39302396837997 0.98580337086245 79.904 7 Br 0.39302396837997 0.85803043810844 0.01419662913755 79.904 8 Br 0.10697603162003 0.64196956189156 0.51419662913755 79.904 9 Br 0.35803043810844 0.89302396837997 0.51419662913755 79.904 10 Br 0.14196956189156 0.60697603162003 0.01419662913755 79.904 11 Br 0.60697603162003 0.14196956189156 0.98580337086245 79.904 12 Br 0.89302396837997 0.35803043810844 0.48580337086245 79.904 13 Br 0.85997280842747 0.14002719157253 0.23028581079236 79.904 14 Br 0.64002719157253 0.35997280842747 0.73028581079236 79.904 15 Br 0.35997280842747 0.64002719157253 0.26971418920764 79.904 16 Br 0.14002719157253 0.85997280842747 0.76971418920764 79.904 17 Br 0.25514676837977 0.25514676837977 0.50000000000000 79.904 18 Br 0.24485323162023 0.24485323162023 0.00000000000000 79.904 19 Br 0.74485323162023 0.74485323162023 0.50000000000000 79.904 20 Br 0.75514676837977 0.75514676837977 0.00000000000000 79.904 21 Br 0.21908564362383 0.03056526623594 0.25245565973776 79.904 22 Br 0.28091435637617 0.46943473376406 0.75245565973776 79.904 23 Br 0.46943473376406 0.28091435637617 0.24754434026224 79.904 24 Br 0.03056526623594 0.21908564362383 0.74754434026224 79.904 25 Br 0.78091435637617 0.96943473376406 0.74754434026224 79.904 26 Br 0.71908564362383 0.53056526623594 0.24754434026224 79.904 27 Br 0.53056526623594 0.71908564362383 0.75245565973776 79.904 28 Br 0.96943473376406 0.78091435637617 0.25245565973776 79.904 29 Ta 0.87601300894426 0.12398699105574 0.58856440709268 180.948 30 Ta 0.62398699105574 0.37601300894426 0.08856440709268 180.948 31 Ta 0.37601300894426 0.62398699105574 0.91143559290732 180.948 32 Ta 0.12398699105574 0.87601300894426 0.41143559290732 180.948 33 Ta 0.83831654265160 0.95238788173943 0.39130055120558 180.948 34 Ta 0.66168345734840 0.54761211826057 0.89130055120558 180.948 35 Ta 0.54761211826057 0.66168345734840 0.10869944879442 180.948 36 Ta 0.95238788173943 0.83831654265160 0.60869944879442 180.948 37 Ta 0.16168345734840 0.04761211826057 0.60869944879442 180.948 38 Ta 0.33831654265160 0.45238788173943 0.10869944879442 180.948 39 Ta 0.45238788173943 0.33831654265160 0.89130055120558 180.948 40 Ta 0.04761211826057 0.16168345734840 0.39130055120558 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.057271820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.382405179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.500229829999999 Atomic positions (fractional): 1 Br 0.75000000000000 0.13970823166627 0.25000000000000 79.904 > 1 2 Br 0.75000000000000 0.86029176833373 0.75000000000000 79.904 > 2 3 Br 0.25000000000000 0.86029176833373 0.75000000000000 79.904 > 3 4 Br 0.25000000000000 0.13970823166627 0.25000000000000 79.904 > 4 5 Br 0.37447279675580 0.73250323486424 0.48580337086245 79.904 > 5 6 Br 0.62552720324420 0.76749676513576 0.98580337086245 79.904 > 6 7 Br 0.62552720324420 0.23250323486424 0.01419662913755 79.904 > 7 8 Br 0.37447279675580 0.26749676513576 0.51419662913755 79.904 > 8 9 Br 0.62552720324420 0.26749676513576 0.51419662913755 79.904 > 9 10 Br 0.37447279675580 0.23250323486424 0.01419662913755 79.904 > 10 11 Br 0.37447279675580 0.76749676513576 0.98580337086245 79.904 > 11 12 Br 0.62552720324420 0.73250323486424 0.48580337086245 79.904 > 12 13 Br 0.50000000000000 0.64002719157253 0.23028581079236 79.904 > 13 14 Br 0.50000000000000 0.85997280842747 0.73028581079236 79.904 > 14 15 Br 0.50000000000000 0.14002719157253 0.26971418920764 79.904 > 15 16 Br 0.50000000000000 0.35997280842747 0.76971418920764 79.904 > 16 17 Br 0.25514676837977 0.00000000000000 0.50000000000000 79.904 > 17 18 Br 0.24485323162023 0.00000000000000 0.00000000000000 79.904 > 18 19 Br 0.74485323162023 0.00000000000000 0.50000000000000 79.904 > 19 20 Br 0.75514676837977 0.00000000000000 0.00000000000000 79.904 > 20 21 Br 0.12482545492989 0.90573981130606 0.25245565973776 79.904 > 21 22 Br 0.37517454507011 0.09426018869394 0.75245565973776 79.904 > 22 23 Br 0.37517454507011 0.90573981130606 0.24754434026224 79.904 > 23 24 Br 0.12482545492989 0.09426018869394 0.74754434026224 79.904 > 24 25 Br 0.87517454507012 0.09426018869394 0.74754434026224 79.904 > 25 26 Br 0.62482545492988 0.90573981130606 0.24754434026224 79.904 > 26 27 Br 0.62482545492988 0.09426018869394 0.75245565973776 79.904 > 27 28 Br 0.87517454507012 0.90573981130606 0.25245565973776 79.904 > 28 29 Br 0.25000000000000 0.63970823166627 0.25000000000000 79.904 > 1 30 Br 0.25000000000000 0.36029176833373 0.75000000000000 79.904 > 2 31 Br 0.75000000000000 0.36029176833373 0.75000000000000 79.904 > 3 32 Br 0.75000000000000 0.63970823166627 0.25000000000000 79.904 > 4 33 Br 0.87447279675580 0.23250323486424 0.48580337086245 79.904 > 5 34 Br 0.12552720324420 0.26749676513576 0.98580337086245 79.904 > 6 35 Br 0.12552720324420 0.73250323486424 0.01419662913755 79.904 > 7 36 Br 0.87447279675580 0.76749676513576 0.51419662913755 79.904 > 8 37 Br 0.12552720324420 0.76749676513576 0.51419662913755 79.904 > 9 38 Br 0.87447279675580 0.73250323486424 0.01419662913755 79.904 > 10 39 Br 0.87447279675580 0.26749676513576 0.98580337086245 79.904 > 11 40 Br 0.12552720324420 0.23250323486424 0.48580337086245 79.904 > 12 41 Br 0.00000000000000 0.14002719157253 0.23028581079236 79.904 > 13 42 Br 0.00000000000000 0.35997280842747 0.73028581079236 79.904 > 14 43 Br 0.00000000000000 0.64002719157253 0.26971418920764 79.904 > 15 44 Br 0.00000000000000 0.85997280842747 0.76971418920764 79.904 > 16 45 Br 0.75514676837977 0.50000000000000 0.50000000000000 79.904 > 17 46 Br 0.74485323162023 0.50000000000000 0.00000000000000 79.904 > 18 47 Br 0.24485323162023 0.50000000000000 0.50000000000000 79.904 > 19 48 Br 0.25514676837977 0.50000000000000 0.00000000000000 79.904 > 20 49 Br 0.62482545492988 0.40573981130606 0.25245565973776 79.904 > 21 50 Br 0.87517454507012 0.59426018869394 0.75245565973776 79.904 > 22 51 Br 0.87517454507012 0.40573981130606 0.24754434026224 79.904 > 23 52 Br 0.62482545492988 0.59426018869394 0.74754434026224 79.904 > 24 53 Br 0.37517454507011 0.59426018869394 0.74754434026224 79.904 > 25 54 Br 0.12482545492989 0.40573981130606 0.24754434026224 79.904 > 26 55 Br 0.12482545492989 0.59426018869394 0.75245565973776 79.904 > 27 56 Br 0.37517454507011 0.40573981130606 0.25245565973776 79.904 > 28 57 Ta 0.50000000000000 0.62398699105574 0.58856440709268 180.948 > 57 58 Ta 0.50000000000000 0.87601300894426 0.08856440709268 180.948 > 58 59 Ta 0.50000000000000 0.12398699105574 0.91143559290732 180.948 > 59 60 Ta 0.50000000000000 0.37601300894426 0.41143559290732 180.948 > 60 61 Ta 0.89535221219552 0.05703566954392 0.39130055120558 180.948 > 61 62 Ta 0.60464778780448 0.94296433045608 0.89130055120558 180.948 > 62 63 Ta 0.60464778780448 0.05703566954392 0.10869944879442 180.948 > 63 64 Ta 0.89535221219552 0.94296433045608 0.60869944879442 180.948 > 64 65 Ta 0.10464778780448 0.94296433045608 0.60869944879442 180.948 > 65 66 Ta 0.39535221219552 0.05703566954392 0.10869944879442 180.948 > 66 67 Ta 0.39535221219552 0.94296433045608 0.89130055120558 180.948 > 67 68 Ta 0.10464778780448 0.05703566954392 0.39130055120558 180.948 > 68 69 Ta 0.00000000000000 0.12398699105574 0.58856440709268 180.948 > 57 70 Ta 0.00000000000000 0.37601300894426 0.08856440709268 180.948 > 58 71 Ta 0.00000000000000 0.62398699105574 0.91143559290732 180.948 > 59 72 Ta 0.00000000000000 0.87601300894426 0.41143559290732 180.948 > 60 73 Ta 0.39535221219552 0.55703566954392 0.39130055120558 180.948 > 61 74 Ta 0.10464778780448 0.44296433045608 0.89130055120558 180.948 > 62 75 Ta 0.10464778780448 0.55703566954392 0.10869944879442 180.948 > 63 76 Ta 0.39535221219552 0.44296433045608 0.60869944879442 180.948 > 64 77 Ta 0.60464778780448 0.44296433045608 0.60869944879442 180.948 > 65 78 Ta 0.89535221219552 0.55703566954392 0.10869944879442 180.948 > 66 79 Ta 0.89535221219552 0.44296433045608 0.89130055120558 180.948 > 67 80 Ta 0.60464778780448 0.55703566954392 0.39130055120558 180.948 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3310246 0.0000000 0.0000000 0.0000000 5.6997053 0.0000000 0.0000000 0.0000000 5.9971920 -------------------------- Born effective charges -------------------------- 1 Br -2.0635224 0.0000000 -1.3200180 0.0000000 -0.4789252 0.0000000 -1.3719370 0.0000000 -1.3435160 2 Br -2.0635224 0.0000000 1.3200180 0.0000000 -0.4789252 0.0000000 1.3719370 0.0000000 -1.3435160 3 Br -2.0635224 0.0000000 -1.3200180 0.0000000 -0.4789252 0.0000000 -1.3719370 0.0000000 -1.3435160 4 Br -2.0635224 0.0000000 1.3200180 0.0000000 -0.4789252 0.0000000 1.3719370 0.0000000 -1.3435160 5 Br -0.5050821 0.5537518 -0.2853554 0.4871658 -1.3037834 -0.0384413 -0.2892668 -0.0072836 -0.3514787 6 Br -0.5050821 0.5537518 0.2853554 0.4871658 -1.3037834 0.0384413 0.2892668 0.0072836 -0.3514787 7 Br -0.5050821 -0.5537518 -0.2853554 -0.4871658 -1.3037834 0.0384413 -0.2892668 0.0072836 -0.3514787 8 Br -0.5050821 -0.5537518 0.2853554 -0.4871658 -1.3037834 -0.0384413 0.2892668 -0.0072836 -0.3514787 9 Br -0.5050821 0.5537518 -0.2853554 0.4871658 -1.3037834 -0.0384413 -0.2892668 -0.0072836 -0.3514787 10 Br -0.5050821 0.5537518 0.2853554 0.4871658 -1.3037834 0.0384413 0.2892668 0.0072836 -0.3514787 11 Br -0.5050821 -0.5537518 -0.2853554 -0.4871658 -1.3037834 0.0384413 -0.2892668 0.0072836 -0.3514787 12 Br -0.5050821 -0.5537518 0.2853554 -0.4871658 -1.3037834 -0.0384413 0.2892668 -0.0072836 -0.3514787 13 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 1.0951993 0.0000000 0.8990715 -1.4324560 14 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 -1.0951993 0.0000000 -0.8990715 -1.4324560 15 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 -1.0951993 0.0000000 -0.8990715 -1.4324560 16 Br -0.4490950 0.0000000 0.0000000 0.0000000 -0.8714953 1.0951993 0.0000000 0.8990715 -1.4324560 17 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 0.1314596 0.0000000 0.1093309 -0.2785253 18 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 -0.1314596 0.0000000 -0.1093309 -0.2785253 19 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 0.1314596 0.0000000 0.1093309 -0.2785253 20 Br -1.6304288 0.0000000 0.0000000 0.0000000 -0.1077998 -0.1314596 0.0000000 -0.1093309 -0.2785253 21 Br -0.4839937 0.1319379 0.6210868 0.0787113 -0.5127662 -0.3901617 0.5184268 -0.4400639 -0.9708135 22 Br -0.4839937 0.1319379 -0.6210868 0.0787113 -0.5127662 0.3901617 -0.5184268 0.4400639 -0.9708135 23 Br -0.4839937 -0.1319379 0.6210868 -0.0787113 -0.5127662 0.3901617 0.5184268 0.4400639 -0.9708135 24 Br -0.4839937 -0.1319379 -0.6210868 -0.0787113 -0.5127662 -0.3901617 -0.5184268 -0.4400639 -0.9708135 25 Br -0.4839937 0.1319379 0.6210868 0.0787113 -0.5127662 -0.3901617 0.5184268 -0.4400639 -0.9708135 26 Br -0.4839937 0.1319379 -0.6210868 0.0787113 -0.5127662 0.3901617 -0.5184268 0.4400639 -0.9708135 27 Br -0.4839937 -0.1319379 0.6210868 -0.0787113 -0.5127662 0.3901617 0.5184268 0.4400639 -0.9708135 28 Br -0.4839937 -0.1319379 -0.6210868 -0.0787113 -0.5127662 -0.3901617 -0.5184268 -0.4400639 -0.9708135 29 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 0.5457996 0.0000000 0.6225027 1.8079175 30 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 -0.5457996 0.0000000 -0.6225027 1.8079175 31 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 -0.5457996 0.0000000 -0.6225027 1.8079175 32 Ta 1.4012100 0.0000000 0.0000000 0.0000000 2.1740665 0.5457996 0.0000000 0.6225027 1.8079175 33 Ta 2.3599939 -0.5512499 0.8063745 -0.0565284 1.4586265 -0.2380817 0.7479938 -0.2708986 1.9455821 34 Ta 2.3599939 -0.5512499 -0.8063745 -0.0565284 1.4586265 0.2380817 -0.7479938 0.2708986 1.9455821 35 Ta 2.3599939 0.5512499 0.8063745 0.0565284 1.4586265 0.2380817 0.7479938 0.2708986 1.9455821 36 Ta 2.3599939 0.5512499 -0.8063745 0.0565284 1.4586265 -0.2380817 -0.7479938 -0.2708986 1.9455821 37 Ta 2.3599939 -0.5512499 0.8063745 -0.0565284 1.4586265 -0.2380817 0.7479938 -0.2708986 1.9455821 38 Ta 2.3599939 -0.5512499 -0.8063745 -0.0565284 1.4586265 0.2380817 -0.7479938 0.2708986 1.9455821 39 Ta 2.3599939 0.5512499 0.8063745 0.0565284 1.4586265 0.2380817 0.7479938 0.2708986 1.9455821 40 Ta 2.3599939 0.5512499 -0.8063745 0.0565284 1.4586265 -0.2380817 -0.7479938 -0.2708986 1.9455821 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.40, Number of G-points: 293, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.725 ( 0.000 0.000 0.000) 0.000 0.846 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.953 ( 0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.462 ( 0.000 0.000 0.000) 0.000 4.499 ( 0.000 0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 4.735 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.212 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.396 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.650 ( 0.000 0.000 0.000) 0.000 5.664 ( 0.000 0.000 0.000) 0.000 5.684 ( 0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 5.980 ( 0.000 0.000 0.000) 0.000 6.098 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 6.684 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.802 ( 0.000 0.000 0.000) 0.000 6.807 ( 0.000 0.000 0.000) 0.000 6.814 ( 0.000 0.000 0.000) 0.000 6.823 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 6.945 ( 0.000 0.000 0.000) 0.000 7.062 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.175 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 0.000 0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 7.444 ( 0.000 0.000 0.000) 0.000 7.585 ( 0.000 0.000 0.000) 0.000 7.616 ( 0.000 0.000 0.000) 0.000 7.660 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( 9.311 -5.061 0.000) 10.597 0.317 ( 14.433 -6.858 0.000) 15.979 0.483 ( 24.685 -6.829 0.000) 25.612 0.774 ( -7.518 1.500 0.000) 7.666 0.801 ( 9.206 0.820 0.000) 9.243 1.019 ( 1.502 -0.181 0.000) 1.513 1.201 ( 1.080 2.091 0.000) 2.354 1.223 ( -0.079 0.443 0.000) 0.450 1.256 ( -4.080 0.541 0.000) 4.116 1.279 ( -2.960 -1.956 0.000) 3.547 1.413 ( -2.180 1.312 0.000) 2.544 1.591 ( -10.692 -0.168 0.000) 10.694 1.974 ( 2.474 -1.932 0.000) 3.139 2.156 ( -1.637 -0.009 0.000) 1.637 2.168 ( -1.310 0.030 0.000) 1.310 2.186 ( 0.547 0.069 0.000) 0.551 2.280 ( 1.803 -0.185 0.000) 1.813 2.314 ( 0.093 0.225 0.000) 0.243 2.376 ( 2.572 0.021 0.000) 2.572 2.479 ( -0.622 -0.355 0.000) 0.717 2.580 ( 0.022 -0.768 0.000) 0.769 2.598 ( 0.940 0.006 0.000) 0.940 2.608 ( -0.427 0.541 0.000) 0.690 2.662 ( -1.522 -0.229 0.000) 1.539 2.704 ( -1.123 0.065 0.000) 1.125 2.780 ( 1.298 0.105 0.000) 1.303 2.781 ( 0.106 0.750 0.000) 0.757 2.790 ( -2.220 0.541 0.000) 2.285 2.826 ( 2.869 -0.934 0.000) 3.017 2.834 ( -0.122 -0.136 0.000) 0.183 2.840 ( 1.211 0.174 0.000) 1.223 2.849 ( -0.845 -0.605 0.000) 1.039 2.856 ( 1.702 0.433 0.000) 1.756 2.912 ( 0.353 0.082 0.000) 0.362 2.914 ( 2.721 0.780 0.000) 2.831 2.918 ( -0.742 -0.663 0.000) 0.995 2.932 ( 2.191 -0.007 0.000) 2.191 2.936 ( -0.657 0.232 0.000) 0.697 2.974 ( 2.038 -0.523 0.000) 2.104 2.998 ( -0.634 0.216 0.000) 0.670 3.096 ( -1.779 0.356 0.000) 1.814 3.096 ( -2.654 0.430 0.000) 2.689 3.123 ( -1.732 0.693 0.000) 1.865 3.141 ( -3.071 0.116 0.000) 3.073 3.247 ( 1.190 -1.493 0.000) 1.909 3.274 ( 0.355 0.956 0.000) 1.020 3.284 ( -0.331 0.831 0.000) 0.895 3.326 ( -1.610 0.017 0.000) 1.610 3.380 ( 5.792 -0.044 0.000) 5.792 3.390 ( -4.440 -0.606 0.000) 4.481 3.409 ( -0.265 0.944 0.000) 0.980 3.477 ( 0.708 0.012 0.000) 0.708 3.504 ( -0.328 0.559 0.000) 0.648 3.539 ( 0.927 -0.417 0.000) 1.016 3.607 ( 5.042 -0.079 0.000) 5.043 3.628 ( -1.253 1.319 0.000) 1.820 3.656 ( -1.902 0.593 0.000) 1.992 3.735 ( -0.652 -0.076 0.000) 0.656 3.738 ( -0.737 0.279 0.000) 0.789 3.802 ( 1.823 -0.403 0.000) 1.867 3.812 ( -1.415 -0.009 0.000) 1.415 3.921 ( 0.887 0.993 0.000) 1.332 3.925 ( 1.729 1.980 0.000) 2.629 3.953 ( 4.654 3.542 0.000) 5.848 3.976 ( -0.916 0.780 0.000) 1.203 4.054 ( -5.352 -0.385 0.000) 5.366 4.204 ( 1.281 -1.497 0.000) 1.970 4.312 ( -2.123 -1.381 0.000) 2.533 4.426 ( -0.023 0.215 0.000) 0.216 4.440 ( -1.751 -0.415 0.000) 1.800 4.451 ( -0.431 -0.607 0.000) 0.744 4.459 ( -0.453 -0.586 0.000) 0.741 4.516 ( 1.052 -0.064 0.000) 1.054 4.571 ( -1.379 0.594 0.000) 1.501 4.595 ( 2.584 0.193 0.000) 2.591 4.661 ( 1.527 -0.456 0.000) 1.594 4.682 ( 1.635 -0.369 0.000) 1.676 4.727 ( -1.149 0.062 0.000) 1.151 4.747 ( -0.220 -0.065 0.000) 0.229 4.765 ( -1.548 0.238 0.000) 1.567 4.783 ( 5.708 -0.431 0.000) 5.725 5.039 ( -2.584 0.265 0.000) 2.598 5.164 ( -0.829 -1.623 0.000) 1.823 5.209 ( 1.122 1.487 0.000) 1.863 5.313 ( -0.286 -0.096 0.000) 0.302 5.314 ( 3.894 3.938 0.000) 5.538 5.359 ( -0.243 0.512 0.000) 0.566 5.398 ( -1.295 0.406 0.000) 1.357 5.475 ( 0.218 0.002 0.000) 0.218 5.479 ( 0.405 0.222 0.000) 0.462 5.489 ( -0.495 -0.170 0.000) 0.523 5.509 ( -0.538 0.368 0.000) 0.652 5.635 ( 0.667 -0.139 0.000) 0.681 5.660 ( -1.383 -1.038 0.000) 1.729 5.670 ( 0.766 -0.061 0.000) 0.769 5.688 ( 0.199 -0.191 0.000) 0.276 5.957 ( -0.165 0.009 0.000) 0.165 5.973 ( -0.537 0.370 0.000) 0.652 6.087 ( -1.935 -0.735 0.000) 2.070 6.102 ( 0.534 2.109 0.000) 2.176 6.322 ( 0.409 0.116 0.000) 0.425 6.370 ( -1.932 -0.845 0.000) 2.109 6.575 ( 1.021 -2.256 0.000) 2.476 6.687 ( 0.508 0.549 0.000) 0.748 6.775 ( -1.808 -3.169 0.000) 3.649 6.795 ( -0.054 -0.184 0.000) 0.192 6.816 ( 1.218 0.426 0.000) 1.291 6.832 ( 1.644 -0.205 0.000) 1.657 6.880 ( -0.876 0.283 0.000) 0.921 6.914 ( -1.482 0.244 0.000) 1.502 6.970 ( 2.182 -1.259 0.000) 2.519 7.062 ( -2.505 -1.311 0.000) 2.827 7.098 ( 2.753 4.222 0.000) 5.040 7.152 ( -1.208 1.174 0.000) 1.685 7.200 ( 1.062 -0.284 0.000) 1.099 7.205 ( 1.158 -0.435 0.000) 1.237 7.468 ( 1.219 -1.695 0.000) 2.088 7.575 ( -2.074 -0.944 0.000) 2.278 7.599 ( 0.169 2.266 0.000) 2.273 7.641 ( -1.049 1.334 0.000) 1.697 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 9.397 -4.846 0.000) 10.572 0.588 ( 2.094 -2.282 0.000) 3.097 0.631 ( 0.313 -0.489 0.000) 0.581 0.802 ( 0.131 4.175 0.000) 4.177 0.902 ( 16.324 -2.931 0.000) 16.585 1.105 ( 8.445 -1.766 0.000) 8.628 1.134 ( -9.683 -0.069 0.000) 9.683 1.217 ( -3.873 0.727 0.000) 3.940 1.219 ( 1.727 1.035 0.000) 2.014 1.239 ( 0.365 1.152 0.000) 1.208 1.359 ( -2.362 0.218 0.000) 2.372 1.419 ( -11.508 -0.095 0.000) 11.508 2.052 ( 3.448 -2.297 0.000) 4.143 2.121 ( -2.447 0.970 0.000) 2.632 2.161 ( 0.090 -0.420 0.000) 0.430 2.180 ( -0.737 0.776 0.000) 1.070 2.302 ( 1.037 0.101 0.000) 1.042 2.309 ( -0.495 -0.192 0.000) 0.531 2.421 ( 3.343 -0.077 0.000) 3.344 2.463 ( -2.338 -0.136 0.000) 2.342 2.585 ( -0.503 -0.518 0.000) 0.722 2.592 ( -0.214 0.724 0.000) 0.754 2.624 ( 2.351 -0.331 0.000) 2.374 2.670 ( -2.858 0.422 0.000) 2.889 2.678 ( 1.557 -1.890 0.000) 2.449 2.739 ( -2.554 1.644 0.000) 3.037 2.777 ( 0.806 0.454 0.000) 0.925 2.785 ( -0.820 -0.311 0.000) 0.877 2.833 ( -0.759 -0.663 0.000) 1.008 2.834 ( 0.320 0.429 0.000) 0.535 2.874 ( 1.301 -0.091 0.000) 1.304 2.881 ( 2.631 0.757 0.000) 2.738 2.889 ( 2.950 -0.548 0.000) 3.001 2.914 ( -0.401 -0.053 0.000) 0.405 2.918 ( 0.126 0.581 0.000) 0.594 2.919 ( -1.360 -1.336 0.000) 1.906 2.942 ( 2.679 0.739 0.000) 2.779 2.976 ( -2.055 0.140 0.000) 2.059 2.982 ( 4.222 -0.495 0.000) 4.251 3.016 ( 1.966 -0.914 0.000) 2.168 3.047 ( -3.589 0.109 0.000) 3.590 3.072 ( -3.668 1.329 0.000) 3.901 3.073 ( -0.768 -0.479 0.000) 0.905 3.093 ( -1.364 1.223 0.000) 1.832 3.256 ( -0.051 0.909 0.000) 0.910 3.256 ( -1.041 0.429 0.000) 1.126 3.296 ( 0.423 -2.279 0.000) 2.318 3.313 ( 0.550 0.892 0.000) 1.048 3.348 ( -2.181 -0.965 0.000) 2.385 3.369 ( -1.204 1.654 0.000) 2.046 3.459 ( 2.729 -0.449 0.000) 2.766 3.481 ( -0.143 0.183 0.000) 0.232 3.520 ( 2.693 -0.652 0.000) 2.771 3.566 ( 1.778 -0.753 0.000) 1.931 3.577 ( -2.654 1.402 0.000) 3.001 3.612 ( -2.405 1.050 0.000) 2.624 3.690 ( 5.862 0.004 0.000) 5.862 3.726 ( -0.568 0.061 0.000) 0.571 3.727 ( -0.083 0.088 0.000) 0.121 3.770 ( -4.205 0.144 0.000) 4.207 3.850 ( 3.827 -0.472 0.000) 3.856 3.906 ( -1.459 1.095 0.000) 1.824 3.930 ( 1.623 0.316 0.000) 1.653 3.962 ( -0.787 -0.560 0.000) 0.966 3.963 ( 1.598 1.217 0.000) 2.008 3.976 ( -5.132 -0.139 0.000) 5.134 4.247 ( 1.840 -1.131 0.000) 2.159 4.287 ( -2.039 0.469 0.000) 2.092 4.424 ( 0.709 0.447 0.000) 0.838 4.430 ( -1.295 -0.809 0.000) 1.527 4.459 ( -0.025 -0.544 0.000) 0.544 4.462 ( -0.144 -0.286 0.000) 0.320 4.526 ( 0.814 0.219 0.000) 0.843 4.542 ( -1.317 0.440 0.000) 1.388 4.643 ( 3.374 -0.469 0.000) 3.406 4.691 ( -0.508 0.120 0.000) 0.522 4.700 ( -0.118 -0.160 0.000) 0.199 4.714 ( 1.678 -0.388 0.000) 1.723 4.734 ( -1.858 0.382 0.000) 1.897 4.740 ( -0.947 0.041 0.000) 0.948 4.884 ( 6.702 -0.579 0.000) 6.727 4.978 ( -5.104 0.524 0.000) 5.130 5.180 ( -1.398 -2.572 0.000) 2.927 5.198 ( 1.584 2.510 0.000) 2.968 5.311 ( -0.546 -0.421 0.000) 0.689 5.311 ( 1.230 1.332 0.000) 1.813 5.353 ( 0.501 0.152 0.000) 0.524 5.370 ( -1.392 0.428 0.000) 1.456 5.481 ( 0.364 -0.173 0.000) 0.403 5.481 ( 0.568 0.397 0.000) 0.693 5.485 ( -0.488 -0.348 0.000) 0.599 5.494 ( -0.688 0.368 0.000) 0.781 5.646 ( 0.970 0.213 0.000) 0.993 5.655 ( -1.144 -0.685 0.000) 1.334 5.684 ( 0.825 -0.041 0.000) 0.826 5.691 ( -0.296 -0.179 0.000) 0.346 5.954 ( -0.036 0.074 0.000) 0.083 5.958 ( -0.525 0.309 0.000) 0.610 6.075 ( -2.210 -1.810 0.000) 2.856 6.081 ( 1.554 2.449 0.000) 2.901 6.331 ( 0.774 -0.275 0.000) 0.821 6.351 ( -1.121 0.398 0.000) 1.189 6.628 ( 0.820 -2.696 0.000) 2.818 6.671 ( -0.188 1.923 0.000) 1.932 6.801 ( -0.021 -1.703 0.000) 1.703 6.812 ( 1.286 -0.356 0.000) 1.335 6.821 ( 0.586 0.427 0.000) 0.725 6.853 ( -1.682 0.933 0.000) 1.923 6.861 ( 2.217 0.184 0.000) 2.224 6.887 ( -2.144 -0.316 0.000) 2.167 7.029 ( 1.637 -1.678 0.000) 2.344 7.064 ( -0.819 -3.099 0.000) 3.205 7.065 ( 0.382 2.818 0.000) 2.844 7.115 ( -0.815 2.255 0.000) 2.398 7.215 ( 0.848 0.064 0.000) 0.851 7.220 ( 0.022 -0.217 0.000) 0.218 7.518 ( 0.959 -2.525 0.000) 2.701 7.562 ( 0.611 3.168 0.000) 3.227 7.567 ( -1.852 -2.224 0.000) 2.894 7.598 ( -0.942 2.233 0.000) 2.424 ======================= Grid point 6 (4/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 12.738 0.000 0.000) 12.738 0.495 ( 14.577 0.000 0.000) 14.577 0.691 ( -5.341 -0.000 0.000) 5.341 0.817 ( 26.003 0.000 0.000) 26.003 0.925 ( 2.824 0.000 0.000) 2.824 1.042 ( 2.061 0.000 0.000) 2.061 1.128 ( -8.060 -0.000 0.000) 8.060 1.217 ( -2.946 -0.000 0.000) 2.946 1.237 ( 3.084 0.000 0.000) 3.084 1.255 ( -3.934 -0.000 0.000) 3.934 1.361 ( -4.969 -0.000 0.000) 4.969 1.421 ( -10.172 -0.000 0.000) 10.172 2.013 ( 4.785 0.000 0.000) 4.785 2.139 ( -0.800 -0.000 0.000) 0.800 2.155 ( -0.288 -0.000 0.000) 0.288 2.193 ( -0.066 -0.000 0.000) 0.066 2.305 ( 1.427 0.000 0.000) 1.427 2.306 ( -1.007 -0.000 0.000) 1.007 2.420 ( 3.385 0.000 0.000) 3.385 2.460 ( -1.949 -0.000 0.000) 1.949 2.574 ( -0.266 -0.000 0.000) 0.266 2.604 ( -0.480 -0.000 0.000) 0.480 2.617 ( 1.861 0.000 0.000) 1.861 2.643 ( 0.120 0.000 0.000) 0.120 2.676 ( -3.020 -0.000 0.000) 3.020 2.756 ( -2.770 -0.000 0.000) 2.770 2.780 ( -0.910 -0.000 0.000) 0.910 2.786 ( 0.212 0.000 0.000) 0.212 2.818 ( -1.386 -0.000 0.000) 1.386 2.836 ( 0.404 0.000 0.000) 0.404 2.880 ( 0.929 0.000 0.000) 0.929 2.889 ( 3.530 0.000 0.000) 3.530 2.890 ( 5.060 0.000 0.000) 5.060 2.899 ( -0.938 -0.000 0.000) 0.938 2.916 ( -0.034 -0.000 0.000) 0.034 2.923 ( -0.278 -0.000 0.000) 0.278 2.966 ( 2.680 0.000 0.000) 2.680 2.968 ( 3.216 0.000 0.000) 3.216 2.982 ( -2.367 -0.000 0.000) 2.367 3.002 ( 1.918 0.000 0.000) 1.918 3.046 ( -4.072 -0.000 0.000) 4.072 3.064 ( -2.442 -0.000 0.000) 2.442 3.094 ( -1.690 -0.000 0.000) 1.690 3.113 ( -2.730 -0.000 0.000) 2.730 3.257 ( 1.534 0.000 0.000) 1.534 3.290 ( 0.645 0.000 0.000) 0.645 3.299 ( -0.095 -0.000 0.000) 0.095 3.300 ( 0.252 0.000 0.000) 0.252 3.321 ( -3.495 -0.000 0.000) 3.495 3.406 ( -1.030 -0.000 0.000) 1.030 3.449 ( 2.583 0.000 0.000) 2.583 3.483 ( 0.054 0.000 0.000) 0.054 3.512 ( 1.842 0.000 0.000) 1.842 3.546 ( 0.889 0.000 0.000) 0.889 3.612 ( -2.705 -0.000 0.000) 2.705 3.619 ( -3.627 -0.000 0.000) 3.627 3.691 ( 5.745 0.000 0.000) 5.745 3.728 ( -0.268 -0.000 0.000) 0.268 3.730 ( -0.590 -0.000 0.000) 0.590 3.769 ( -4.524 -0.000 0.000) 4.524 3.840 ( 4.012 0.000 0.000) 4.012 3.928 ( -3.018 -0.000 0.000) 3.018 3.930 ( 0.468 0.000 0.000) 0.468 3.959 ( -2.165 -0.000 0.000) 2.165 3.972 ( -2.818 -0.000 0.000) 2.818 4.042 ( -0.628 -0.000 0.000) 0.628 4.223 ( 2.617 0.000 0.000) 2.617 4.270 ( -0.503 -0.000 0.000) 0.503 4.409 ( -1.803 -0.000 0.000) 1.803 4.431 ( 0.208 0.000 0.000) 0.208 4.444 ( 0.315 0.000 0.000) 0.315 4.450 ( 0.072 0.000 0.000) 0.072 4.539 ( 1.395 0.000 0.000) 1.395 4.554 ( -1.366 -0.000 0.000) 1.366 4.637 ( 3.064 0.000 0.000) 3.064 4.689 ( 2.492 0.000 0.000) 2.492 4.703 ( -2.439 -0.000 0.000) 2.439 4.708 ( 2.317 0.000 0.000) 2.317 4.741 ( -0.480 -0.000 0.000) 0.480 4.742 ( -1.909 -0.000 0.000) 1.909 4.872 ( 6.701 0.000 0.000) 6.701 4.987 ( -5.016 -0.000 0.000) 5.016 5.133 ( -1.581 -0.000 0.000) 1.581 5.241 ( 1.640 0.000 0.000) 1.640 5.307 ( -0.457 -0.000 0.000) 0.457 5.357 ( -0.356 -0.000 0.000) 0.356 5.366 ( -1.607 -0.000 0.000) 1.607 5.376 ( -1.561 -0.000 0.000) 1.561 5.477 ( -0.824 -0.000 0.000) 0.824 5.479 ( 0.290 0.000 0.000) 0.290 5.487 ( 0.487 0.000 0.000) 0.487 5.501 ( -0.956 -0.000 0.000) 0.956 5.634 ( -0.585 -0.000 0.000) 0.585 5.649 ( 1.291 0.000 0.000) 1.291 5.682 ( 0.906 0.000 0.000) 0.906 5.687 ( -0.119 -0.000 0.000) 0.119 5.955 ( -0.091 -0.000 0.000) 0.091 5.969 ( -0.663 -0.000 0.000) 0.663 6.042 ( -3.210 -0.000 0.000) 3.210 6.119 ( 0.167 0.000 0.000) 0.167 6.331 ( 0.664 0.000 0.000) 0.664 6.344 ( -0.336 -0.000 0.000) 0.336 6.585 ( 2.462 0.000 0.000) 2.462 6.707 ( 0.976 0.000 0.000) 0.976 6.759 ( 1.586 0.000 0.000) 1.586 6.792 ( 0.311 0.000 0.000) 0.311 6.845 ( 0.593 0.000 0.000) 0.593 6.854 ( 2.939 0.000 0.000) 2.939 6.856 ( -2.076 -0.000 0.000) 2.076 6.892 ( -2.097 -0.000 0.000) 2.097 7.003 ( 3.420 0.000 0.000) 3.420 7.015 ( -2.196 -0.000 0.000) 2.196 7.126 ( -2.267 -0.000 0.000) 2.267 7.167 ( 1.353 0.000 0.000) 1.353 7.218 ( 0.795 0.000 0.000) 0.795 7.222 ( 1.708 0.000 0.000) 1.708 7.466 ( 0.892 0.000 0.000) 0.892 7.522 ( -3.987 -0.000 0.000) 3.987 7.620 ( 0.404 0.000 0.000) 0.404 7.626 ( -2.181 -0.000 0.000) 2.181 ======================= Grid point 7 (5/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 11.882 -0.950 0.000) 11.920 0.588 ( -1.577 4.469 0.000) 4.739 0.696 ( 6.125 -1.867 0.000) 6.404 0.820 ( -6.928 6.453 0.000) 9.467 0.980 ( -11.795 1.431 0.000) 11.882 1.107 ( 3.769 -2.918 0.000) 4.766 1.116 ( -10.855 -0.329 0.000) 10.860 1.159 ( 16.907 -1.357 0.000) 16.962 1.189 ( -2.192 -0.925 0.000) 2.379 1.206 ( -8.061 -0.739 0.000) 8.095 1.346 ( -2.477 -0.454 0.000) 2.518 1.428 ( 13.239 0.348 0.000) 13.244 2.094 ( 5.137 -0.647 0.000) 5.177 2.121 ( -0.710 1.707 0.000) 1.848 2.161 ( 0.662 -0.354 0.000) 0.751 2.174 ( -1.564 0.284 0.000) 1.590 2.301 ( 0.179 0.037 0.000) 0.182 2.315 ( 0.156 0.156 0.000) 0.221 2.423 ( -2.950 0.052 0.000) 2.951 2.466 ( 2.698 0.023 0.000) 2.698 2.572 ( -0.255 -0.436 0.000) 0.505 2.599 ( 0.099 0.354 0.000) 0.368 2.627 ( -3.296 -0.141 0.000) 3.299 2.653 ( 2.492 -0.513 0.000) 2.544 2.676 ( 2.365 -1.709 0.000) 2.918 2.714 ( -2.961 0.233 0.000) 2.970 2.765 ( -1.348 -0.259 0.000) 1.372 2.793 ( 0.882 0.119 0.000) 0.890 2.808 ( -0.768 -0.774 0.000) 1.090 2.842 ( 0.256 0.077 0.000) 0.267 2.871 ( -1.546 0.155 0.000) 1.554 2.889 ( -1.137 0.410 0.000) 1.208 2.899 ( -0.584 0.087 0.000) 0.591 2.912 ( -0.198 -0.336 0.000) 0.390 2.928 ( 0.920 0.982 0.000) 1.345 2.934 ( -3.444 0.529 0.000) 3.484 2.957 ( 1.810 -0.065 0.000) 1.811 2.981 ( 1.130 1.217 0.000) 1.661 2.991 ( -3.666 0.105 0.000) 3.667 3.032 ( 4.447 -1.284 0.000) 4.628 3.038 ( 3.097 -0.651 0.000) 3.165 3.050 ( -2.582 1.184 0.000) 2.840 3.052 ( 0.756 -0.772 0.000) 1.081 3.077 ( -2.134 -0.406 0.000) 2.173 3.274 ( 0.164 1.866 0.000) 1.873 3.279 ( 0.830 1.327 0.000) 1.566 3.282 ( 1.196 -0.475 0.000) 1.286 3.324 ( 1.015 -1.449 0.000) 1.769 3.346 ( 3.662 -0.342 0.000) 3.678 3.377 ( -1.222 1.575 0.000) 1.993 3.467 ( 0.180 -0.748 0.000) 0.769 3.469 ( -2.432 0.202 0.000) 2.441 3.546 ( -4.230 0.923 0.000) 4.330 3.552 ( 1.902 -0.068 0.000) 1.903 3.571 ( -3.872 -0.446 0.000) 3.898 3.571 ( 2.189 -1.244 0.000) 2.517 3.692 ( -5.603 0.111 0.000) 5.604 3.726 ( 0.387 0.101 0.000) 0.400 3.728 ( 0.352 0.100 0.000) 0.366 3.757 ( 3.033 -0.515 0.000) 3.077 3.860 ( -4.134 0.211 0.000) 4.140 3.879 ( 0.014 -0.502 0.000) 0.502 3.925 ( -2.452 0.067 0.000) 2.453 3.964 ( 0.215 0.327 0.000) 0.392 3.978 ( 6.430 0.019 0.000) 6.430 4.009 ( -0.562 2.003 0.000) 2.080 4.263 ( -1.230 -0.162 0.000) 1.241 4.264 ( 2.209 -0.633 0.000) 2.298 4.399 ( -0.722 -0.928 0.000) 1.176 4.435 ( 0.289 -0.284 0.000) 0.405 4.455 ( 0.549 -0.239 0.000) 0.598 4.458 ( 0.721 -0.303 0.000) 0.782 4.539 ( -0.121 0.507 0.000) 0.521 4.550 ( 1.033 0.639 0.000) 1.215 4.658 ( -3.362 0.368 0.000) 3.382 4.684 ( 3.079 -0.160 0.000) 3.083 4.712 ( -1.791 0.324 0.000) 1.820 4.723 ( 1.629 0.132 0.000) 1.635 4.732 ( -0.238 0.142 0.000) 0.277 4.740 ( 1.888 0.029 0.000) 1.888 4.899 ( -6.858 0.330 0.000) 6.866 4.962 ( 5.167 -0.402 0.000) 5.183 5.123 ( -1.758 -1.811 0.000) 2.524 5.251 ( 1.371 1.597 0.000) 2.105 5.299 ( -0.625 0.074 0.000) 0.630 5.337 ( -0.600 1.000 0.000) 1.166 5.352 ( -1.450 0.109 0.000) 1.454 5.357 ( 0.276 -0.356 0.000) 0.451 5.468 ( -0.715 -0.343 0.000) 0.793 5.484 ( 0.337 -0.210 0.000) 0.397 5.486 ( -0.895 0.127 0.000) 0.904 5.492 ( 0.321 0.113 0.000) 0.341 5.634 ( -0.253 -0.494 0.000) 0.555 5.666 ( 1.229 0.150 0.000) 1.238 5.683 ( -0.560 -0.051 0.000) 0.563 5.694 ( 0.592 0.003 0.000) 0.592 5.954 ( 0.105 -0.003 0.000) 0.105 5.956 ( -0.496 0.290 0.000) 0.574 6.010 ( -2.733 -1.658 0.000) 3.196 6.117 ( 0.475 0.631 0.000) 0.790 6.340 ( -0.582 -0.018 0.000) 0.583 6.341 ( 0.749 -0.006 0.000) 0.749 6.628 ( 2.542 -0.571 0.000) 2.606 6.702 ( -0.095 1.559 0.000) 1.561 6.783 ( 0.167 -0.897 0.000) 0.912 6.810 ( 0.904 -1.221 0.000) 1.519 6.829 ( -1.869 -0.146 0.000) 1.875 6.840 ( 0.069 0.875 0.000) 0.877 6.860 ( -1.976 0.212 0.000) 1.988 6.899 ( 2.867 0.108 0.000) 2.869 7.004 ( -0.663 -1.131 0.000) 1.311 7.060 ( 3.049 -1.091 0.000) 3.239 7.088 ( -1.015 1.738 0.000) 2.013 7.170 ( 1.704 2.796 0.000) 3.274 7.221 ( -0.071 0.305 0.000) 0.313 7.234 ( 0.768 0.737 0.000) 1.064 7.471 ( -2.861 -1.877 0.000) 3.422 7.507 ( -0.309 -3.220 0.000) 3.235 7.582 ( -2.292 1.309 0.000) 2.639 7.620 ( 0.739 1.011 0.000) 1.252 ======================= Grid point 8 (6/27) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.743 9.465 0.000) 9.494 0.586 ( -6.844 9.285 0.000) 11.535 0.668 ( -12.145 2.795 0.000) 12.463 0.724 ( 9.880 -1.102 0.000) 9.941 0.792 ( -8.043 1.751 0.000) 8.231 1.028 ( -1.580 0.411 0.000) 1.632 1.103 ( -8.473 -3.209 0.000) 9.061 1.190 ( 1.548 -2.916 0.000) 3.302 1.208 ( 1.825 -2.367 0.000) 2.989 1.345 ( -1.328 -2.883 0.000) 3.174 1.345 ( 8.517 2.170 0.000) 8.790 1.604 ( 10.761 0.621 0.000) 10.778 2.062 ( -1.483 3.334 0.000) 3.649 2.155 ( 2.523 0.069 0.000) 2.524 2.165 ( 0.113 -0.266 0.000) 0.289 2.180 ( 0.840 -0.450 0.000) 0.953 2.295 ( -0.377 0.805 0.000) 0.889 2.308 ( -0.777 -0.087 0.000) 0.782 2.384 ( -2.011 0.311 0.000) 2.035 2.491 ( 1.094 0.243 0.000) 1.121 2.582 ( 0.107 -0.950 0.000) 0.956 2.584 ( -1.369 -0.293 0.000) 1.400 2.613 ( 0.626 0.336 0.000) 0.711 2.671 ( -1.979 0.208 0.000) 1.990 2.695 ( 1.826 -0.596 0.000) 1.921 2.741 ( 1.411 -2.077 0.000) 2.511 2.755 ( -0.529 -1.070 0.000) 1.194 2.799 ( -0.113 1.063 0.000) 1.069 2.815 ( -0.598 -1.167 0.000) 1.311 2.827 ( -1.861 -0.342 0.000) 1.892 2.851 ( -0.125 0.519 0.000) 0.534 2.868 ( -0.276 1.049 0.000) 1.085 2.873 ( -0.851 0.848 0.000) 1.202 2.889 ( -2.309 -0.798 0.000) 2.444 2.910 ( -1.218 0.077 0.000) 1.220 2.916 ( -1.509 -0.363 0.000) 1.552 2.948 ( -0.292 0.734 0.000) 0.790 2.954 ( -0.310 0.921 0.000) 0.972 2.987 ( 0.875 0.082 0.000) 0.879 3.004 ( -1.864 1.161 0.000) 2.196 3.074 ( -0.016 -1.232 0.000) 1.232 3.081 ( 1.419 -1.212 0.000) 1.867 3.093 ( 2.011 -0.643 0.000) 2.112 3.130 ( 6.183 -0.478 0.000) 6.201 3.254 ( -0.034 0.660 0.000) 0.661 3.282 ( 1.369 0.799 0.000) 1.585 3.308 ( 1.168 -0.773 0.000) 1.401 3.323 ( -1.022 2.803 0.000) 2.984 3.364 ( 0.507 -0.998 0.000) 1.119 3.397 ( -5.744 0.034 0.000) 5.744 3.406 ( 3.827 0.138 0.000) 3.830 3.473 ( -0.622 -0.337 0.000) 0.707 3.492 ( -1.982 -0.129 0.000) 1.986 3.535 ( -2.228 -0.702 0.000) 2.336 3.580 ( 0.722 -1.451 0.000) 1.621 3.618 ( -3.741 0.663 0.000) 3.799 3.626 ( 2.586 -0.944 0.000) 2.753 3.735 ( 0.701 -0.052 0.000) 0.703 3.735 ( 0.733 0.001 0.000) 0.733 3.799 ( 1.187 -0.968 0.000) 1.532 3.813 ( -2.123 0.337 0.000) 2.150 3.879 ( -1.338 -1.413 0.000) 1.945 3.891 ( -2.099 0.138 0.000) 2.103 3.958 ( -0.034 0.679 0.000) 0.680 3.977 ( -0.477 1.030 0.000) 1.135 4.066 ( 5.231 0.383 0.000) 5.245 4.245 ( -0.639 0.692 0.000) 0.942 4.301 ( 1.266 -0.903 0.000) 1.555 4.410 ( 0.242 -0.934 0.000) 0.964 4.446 ( 0.244 -0.572 0.000) 0.622 4.463 ( 0.243 0.003 0.000) 0.243 4.472 ( 1.092 0.537 0.000) 1.217 4.534 ( 0.958 0.946 0.000) 1.347 4.557 ( 0.907 0.097 0.000) 0.912 4.604 ( -2.974 0.554 0.000) 3.025 4.681 ( -1.149 0.647 0.000) 1.318 4.705 ( -1.035 0.981 0.000) 1.426 4.725 ( 1.895 -0.077 0.000) 1.897 4.753 ( 1.280 -0.254 0.000) 1.305 4.754 ( 0.520 0.390 0.000) 0.650 4.796 ( -6.072 0.309 0.000) 6.079 5.026 ( 2.689 -0.541 0.000) 2.743 5.137 ( -1.171 -2.767 0.000) 3.005 5.234 ( 0.685 2.472 0.000) 2.566 5.285 ( -0.963 0.306 0.000) 1.011 5.322 ( 0.022 0.534 0.000) 0.534 5.340 ( -0.577 -0.509 0.000) 0.770 5.376 ( 0.734 -0.919 0.000) 1.176 5.467 ( -0.412 -0.516 0.000) 0.660 5.475 ( -0.454 0.000 0.000) 0.454 5.494 ( 0.194 0.116 0.000) 0.226 5.494 ( 0.297 -0.494 0.000) 0.576 5.637 ( -0.026 -0.083 0.000) 0.087 5.673 ( -0.736 0.076 0.000) 0.740 5.678 ( 0.917 0.275 0.000) 0.957 5.696 ( 0.038 0.288 0.000) 0.291 5.952 ( -0.016 -0.177 0.000) 0.178 5.961 ( 0.479 -0.359 0.000) 0.599 6.013 ( -1.588 -2.891 0.000) 3.298 6.115 ( 0.680 0.757 0.000) 1.018 6.328 ( -0.422 0.443 0.000) 0.612 6.356 ( 0.681 -0.643 0.000) 0.937 6.663 ( -0.646 2.701 0.000) 2.777 6.667 ( 1.569 -0.502 0.000) 1.647 6.786 ( -1.022 -0.639 0.000) 1.205 6.809 ( -0.907 -0.099 0.000) 0.913 6.829 ( 0.716 1.001 0.000) 1.231 6.835 ( -1.222 0.066 0.000) 1.224 6.846 ( 0.637 -1.786 0.000) 1.897 6.926 ( 1.823 0.743 0.000) 1.968 7.019 ( -0.645 -1.637 0.000) 1.760 7.038 ( -1.267 2.895 0.000) 3.160 7.111 ( 1.525 -1.274 0.000) 1.987 7.140 ( 1.869 3.731 0.000) 4.173 7.211 ( -0.226 0.546 0.000) 0.591 7.226 ( -0.375 0.798 0.000) 0.882 7.488 ( -1.277 -4.396 0.000) 4.578 7.528 ( -1.732 1.867 0.000) 2.547 7.563 ( 0.383 -3.651 0.000) 3.671 7.615 ( 1.033 1.318 0.000) 1.675 ======================= Grid point 9 (7/27) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( -0.000 11.802 0.000) 11.802 0.370 ( -0.000 11.164 0.000) 11.164 0.380 ( -0.000 11.341 0.000) 11.341 0.717 ( 0.000 -0.263 0.000) 0.263 0.826 ( 0.000 -0.820 0.000) 0.820 1.015 ( -0.000 0.392 0.000) 0.392 1.096 ( 0.000 -5.182 0.000) 5.182 1.233 ( 0.000 -1.053 0.000) 1.053 1.270 ( 0.000 -2.238 0.000) 2.238 1.352 ( -0.000 3.712 0.000) 3.712 1.385 ( 0.000 -3.339 0.000) 3.339 1.679 ( -0.000 0.439 0.000) 0.439 1.998 ( -0.000 3.367 0.000) 3.367 2.174 ( 0.000 -0.313 0.000) 0.313 2.175 ( 0.000 -0.507 0.000) 0.507 2.182 ( -0.000 0.686 0.000) 0.686 2.275 ( -0.000 0.982 0.000) 0.982 2.304 ( 0.000 -0.392 0.000) 0.392 2.361 ( -0.000 0.540 0.000) 0.540 2.492 ( -0.000 0.554 0.000) 0.554 2.583 ( 0.000 -0.657 0.000) 0.657 2.599 ( 0.000 -1.017 0.000) 1.017 2.600 ( -0.000 1.513 0.000) 1.513 2.668 ( 0.000 -0.832 0.000) 0.832 2.712 ( 0.000 -0.004 0.000) 0.004 2.760 ( 0.000 -1.537 0.000) 1.537 2.768 ( -0.000 0.951 0.000) 0.951 2.796 ( 0.000 -1.619 0.000) 1.619 2.823 ( 0.000 -0.986 0.000) 0.986 2.824 ( -0.000 0.427 0.000) 0.427 2.835 ( -0.000 0.802 0.000) 0.802 2.850 ( -0.000 1.030 0.000) 1.030 2.871 ( 0.000 -0.224 0.000) 0.224 2.877 ( 0.000 -0.261 0.000) 0.261 2.904 ( 0.000 -0.716 0.000) 0.716 2.905 ( 0.000 -0.391 0.000) 0.391 2.937 ( -0.000 1.058 0.000) 1.058 2.949 ( -0.000 0.306 0.000) 0.306 2.966 ( -0.000 1.163 0.000) 1.163 2.998 ( 0.000 -0.563 0.000) 0.563 3.096 ( 0.000 -1.142 0.000) 1.142 3.108 ( -0.000 0.003 0.000) 0.003 3.113 ( 0.000 -1.287 0.000) 1.287 3.191 ( -0.000 0.523 0.000) 0.523 3.256 ( 0.000 -0.827 0.000) 0.827 3.271 ( -0.000 2.750 0.000) 2.750 3.286 ( -0.000 0.243 0.000) 0.243 3.316 ( 0.000 -0.263 0.000) 0.263 3.332 ( 0.000 -0.848 0.000) 0.848 3.400 ( 0.000 -0.884 0.000) 0.884 3.438 ( -0.000 0.520 0.000) 0.520 3.466 ( 0.000 -0.177 0.000) 0.177 3.492 ( 0.000 -1.217 0.000) 1.217 3.528 ( 0.000 -0.473 0.000) 0.473 3.577 ( -0.000 0.827 0.000) 0.827 3.611 ( 0.000 -1.867 0.000) 1.867 3.659 ( 0.000 -0.808 0.000) 0.808 3.742 ( 0.000 -0.003 0.000) 0.003 3.744 ( 0.000 -0.132 0.000) 0.132 3.791 ( -0.000 0.339 0.000) 0.339 3.816 ( 0.000 -0.433 0.000) 0.433 3.864 ( -0.000 0.769 0.000) 0.769 3.893 ( 0.000 -1.677 0.000) 1.677 3.946 ( -0.000 0.775 0.000) 0.775 3.970 ( 0.000 -0.413 0.000) 0.413 4.100 ( -0.000 0.345 0.000) 0.345 4.223 ( -0.000 1.688 0.000) 1.688 4.324 ( 0.000 -0.887 0.000) 0.887 4.425 ( 0.000 -0.361 0.000) 0.361 4.457 ( 0.000 -0.503 0.000) 0.503 4.461 ( -0.000 0.244 0.000) 0.244 4.468 ( -0.000 0.965 0.000) 0.965 4.527 ( -0.000 1.440 0.000) 1.440 4.570 ( 0.000 -0.735 0.000) 0.735 4.572 ( -0.000 0.117 0.000) 0.117 4.661 ( -0.000 0.796 0.000) 0.796 4.679 ( -0.000 1.019 0.000) 1.019 4.734 ( -0.000 0.331 0.000) 0.331 4.746 ( 0.000 -0.126 0.000) 0.126 4.751 ( -0.000 0.602 0.000) 0.602 4.769 ( 0.000 -0.643 0.000) 0.643 5.052 ( 0.000 -0.437 0.000) 0.437 5.169 ( 0.000 -2.548 0.000) 2.548 5.201 ( -0.000 2.425 0.000) 2.425 5.266 ( -0.000 0.674 0.000) 0.674 5.317 ( -0.000 0.253 0.000) 0.253 5.348 ( 0.000 -0.911 0.000) 0.911 5.397 ( 0.000 -0.926 0.000) 0.926 5.471 ( 0.000 -0.423 0.000) 0.423 5.473 ( 0.000 -0.068 0.000) 0.068 5.494 ( -0.000 0.113 0.000) 0.113 5.506 ( 0.000 -0.603 0.000) 0.603 5.634 ( -0.000 0.305 0.000) 0.305 5.665 ( -0.000 0.085 0.000) 0.085 5.685 ( -0.000 0.052 0.000) 0.052 5.686 ( -0.000 0.790 0.000) 0.790 5.956 ( 0.000 -0.234 0.000) 0.234 5.972 ( 0.000 -0.426 0.000) 0.426 6.051 ( 0.000 -3.432 0.000) 3.432 6.111 ( -0.000 0.673 0.000) 0.673 6.320 ( -0.000 0.220 0.000) 0.220 6.377 ( 0.000 -1.235 0.000) 1.235 6.611 ( -0.000 3.250 0.000) 3.250 6.682 ( 0.000 -0.132 0.000) 0.132 6.786 ( 0.000 -0.641 0.000) 0.641 6.807 ( 0.000 -0.335 0.000) 0.335 6.822 ( -0.000 0.412 0.000) 0.412 6.830 ( -0.000 0.413 0.000) 0.413 6.870 ( 0.000 -0.770 0.000) 0.770 6.930 ( -0.000 0.431 0.000) 0.431 6.983 ( -0.000 2.567 0.000) 2.567 7.033 ( 0.000 -1.459 0.000) 1.459 7.111 ( -0.000 2.508 0.000) 2.508 7.142 ( 0.000 -1.356 0.000) 1.356 7.201 ( -0.000 0.564 0.000) 0.564 7.206 ( -0.000 0.946 0.000) 0.946 7.484 ( -0.000 2.090 0.000) 2.090 7.548 ( 0.000 -4.157 0.000) 4.157 7.606 ( -0.000 1.161 0.000) 1.161 7.616 ( 0.000 -2.827 0.000) 2.827 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 0.730 0.000 0.000) 0.730 0.681 ( -4.860 -0.000 0.000) 4.860 0.688 ( 9.118 0.000 0.000) 9.118 0.795 ( -3.452 -0.000 0.000) 3.452 0.848 ( -8.204 -0.000 0.000) 8.204 1.042 ( 1.141 0.000 0.000) 1.141 1.051 ( -10.806 -0.000 0.000) 10.806 1.098 ( 1.333 0.000 0.000) 1.333 1.156 ( -1.146 -0.000 0.000) 1.146 1.285 ( -4.224 -0.000 0.000) 4.224 1.383 ( 11.638 0.000 0.000) 11.638 1.616 ( 10.749 0.000 0.000) 10.749 2.137 ( 0.180 0.000 0.000) 0.180 2.143 ( -1.962 -0.000 0.000) 1.962 2.161 ( 4.113 0.000 0.000) 4.113 2.167 ( 0.507 0.000 0.000) 0.507 2.308 ( -1.173 -0.000 0.000) 1.173 2.313 ( 0.727 0.000 0.000) 0.727 2.389 ( -1.781 -0.000 0.000) 1.781 2.493 ( 1.157 0.000 0.000) 1.157 2.565 ( -0.144 -0.000 0.000) 0.144 2.579 ( -2.461 -0.000 0.000) 2.461 2.612 ( 1.173 0.000 0.000) 1.173 2.671 ( -2.921 -0.000 0.000) 2.921 2.681 ( 2.093 0.000 0.000) 2.093 2.697 ( 2.119 0.000 0.000) 2.119 2.739 ( -1.929 -0.000 0.000) 1.929 2.795 ( -0.166 -0.000 0.000) 0.166 2.804 ( 0.616 0.000 0.000) 0.616 2.848 ( -1.230 0.000 0.000) 1.230 2.848 ( -0.127 0.000 0.000) 0.127 2.873 ( -2.374 -0.000 0.000) 2.374 2.883 ( 0.011 0.000 0.000) 0.011 2.902 ( -0.454 -0.000 0.000) 0.454 2.905 ( -1.791 -0.000 0.000) 1.791 2.931 ( -1.998 -0.000 0.000) 1.998 2.939 ( -1.258 -0.000 0.000) 1.258 2.966 ( -0.416 -0.000 0.000) 0.416 3.025 ( 0.780 0.000 0.000) 0.780 3.029 ( -2.295 -0.000 0.000) 2.295 3.031 ( 1.535 0.000 0.000) 1.535 3.035 ( -1.329 -0.000 0.000) 1.329 3.088 ( 2.928 0.000 0.000) 2.928 3.122 ( 7.352 0.000 0.000) 7.352 3.285 ( -0.470 -0.000 0.000) 0.470 3.295 ( 0.963 0.000 0.000) 0.963 3.308 ( 0.480 0.000 0.000) 0.480 3.341 ( 3.037 0.000 0.000) 3.037 3.376 ( -0.784 -0.000 0.000) 0.784 3.397 ( -7.609 -0.000 0.000) 7.609 3.402 ( 3.444 0.000 0.000) 3.444 3.461 ( 0.307 0.000 0.000) 0.307 3.502 ( -2.526 -0.000 0.000) 2.526 3.508 ( -3.373 -0.000 0.000) 3.373 3.555 ( -0.116 -0.000 0.000) 0.116 3.614 ( 3.853 0.000 0.000) 3.853 3.632 ( -2.963 -0.000 0.000) 2.963 3.733 ( 0.433 0.000 0.000) 0.433 3.737 ( 0.600 0.000 0.000) 0.600 3.777 ( 0.567 0.000 0.000) 0.567 3.819 ( -1.911 -0.000 0.000) 1.911 3.856 ( -1.814 -0.000 0.000) 1.814 3.895 ( -1.654 -0.000 0.000) 1.654 3.970 ( 0.109 0.000 0.000) 0.109 4.003 ( -1.442 -0.000 0.000) 1.442 4.073 ( 5.498 0.000 0.000) 5.498 4.249 ( -0.732 -0.000 0.000) 0.732 4.285 ( 1.224 0.000 0.000) 1.224 4.388 ( 0.001 0.000 0.000) 0.001 4.431 ( -0.167 -0.000 0.000) 0.167 4.464 ( 0.595 0.000 0.000) 0.595 4.480 ( 2.521 0.000 0.000) 2.521 4.550 ( 1.063 0.000 0.000) 1.063 4.566 ( 0.536 0.000 0.000) 0.536 4.614 ( -2.975 -0.000 0.000) 2.975 4.692 ( -1.149 -0.000 0.000) 1.149 4.723 ( 2.285 0.000 0.000) 2.285 4.724 ( -0.571 -0.000 0.000) 0.571 4.751 ( 1.357 0.000 0.000) 1.357 4.762 ( 0.943 0.000 0.000) 0.943 4.800 ( -6.650 -0.000 0.000) 6.650 5.016 ( 2.722 0.000 0.000) 2.722 5.086 ( -1.240 -0.000 0.000) 1.240 5.280 ( 0.844 0.000 0.000) 0.844 5.293 ( -0.354 -0.000 0.000) 0.354 5.329 ( -0.737 -0.000 0.000) 0.737 5.338 ( -0.831 -0.000 0.000) 0.831 5.355 ( 0.159 0.000 0.000) 0.159 5.457 ( -0.430 -0.000 0.000) 0.430 5.475 ( -0.621 -0.000 0.000) 0.621 5.486 ( 0.174 0.000 0.000) 0.174 5.495 ( 0.052 0.000 0.000) 0.052 5.633 ( 0.429 0.000 0.000) 0.429 5.674 ( -0.632 -0.000 0.000) 0.632 5.681 ( 0.659 0.000 0.000) 0.659 5.700 ( 0.332 0.000 0.000) 0.332 5.951 ( -0.415 -0.000 0.000) 0.415 5.957 ( 0.156 0.000 0.000) 0.156 5.963 ( -1.676 -0.000 0.000) 1.676 6.125 ( 0.182 0.000 0.000) 0.182 6.335 ( -0.205 -0.000 0.000) 0.205 6.350 ( 0.439 0.000 0.000) 0.439 6.662 ( 2.147 0.000 0.000) 2.147 6.706 ( -0.754 -0.000 0.000) 0.754 6.776 ( -0.274 -0.000 0.000) 0.274 6.806 ( -1.021 -0.000 0.000) 1.021 6.810 ( 0.520 0.000 0.000) 0.520 6.836 ( -1.396 -0.000 0.000) 1.396 6.847 ( 0.089 0.000 0.000) 0.089 6.940 ( 2.242 0.000 0.000) 2.242 6.993 ( 0.068 0.000 0.000) 0.068 7.090 ( 1.948 0.000 0.000) 1.948 7.099 ( 0.176 0.000 0.000) 0.176 7.217 ( 1.757 0.000 0.000) 1.757 7.223 ( -0.154 -0.000 0.000) 0.154 7.249 ( -0.064 -0.000 0.000) 0.064 7.404 ( -3.110 -0.000 0.000) 3.110 7.477 ( 0.018 0.000 0.000) 0.018 7.559 ( -1.868 -0.000 0.000) 1.868 7.637 ( 0.538 0.000 0.000) 0.538 ======================= Grid point 13 (9/27) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -0.000 2.580 0.000) 2.580 0.630 ( -0.000 4.602 0.000) 4.602 0.671 ( -0.000 7.341 0.000) 7.341 0.756 ( -0.000 3.135 0.000) 3.135 0.820 ( -0.000 0.545 0.000) 0.545 0.959 ( 0.000 -2.965 0.000) 2.965 1.046 ( -0.000 1.850 0.000) 1.850 1.145 ( 0.000 -3.979 0.000) 3.979 1.180 ( 0.000 -3.306 0.000) 3.306 1.273 ( 0.000 -3.199 0.000) 3.199 1.451 ( -0.000 2.158 0.000) 2.158 1.696 ( -0.000 0.460 0.000) 0.460 2.099 ( -0.000 2.784 0.000) 2.784 2.155 ( 0.000 -0.996 0.000) 0.996 2.170 ( -0.000 0.000 0.000) 0.000 2.192 ( -0.000 0.038 0.000) 0.038 2.296 ( 0.000 -0.111 0.000) 0.111 2.310 ( -0.000 1.005 0.000) 1.005 2.374 ( -0.000 0.239 0.000) 0.239 2.501 ( -0.000 0.063 0.000) 0.063 2.564 ( 0.000 -0.442 0.000) 0.442 2.569 ( 0.000 -0.658 0.000) 0.658 2.632 ( -0.000 0.366 0.000) 0.366 2.641 ( 0.000 -0.681 0.000) 0.681 2.710 ( -0.000 0.001 0.000) 0.001 2.715 ( 0.000 -1.046 0.000) 1.046 2.732 ( 0.000 -1.868 0.000) 1.868 2.798 ( 0.000 -0.439 0.000) 0.439 2.812 ( 0.000 -0.325 0.000) 0.325 2.817 ( -0.000 1.717 0.000) 1.717 2.857 ( 0.000 -0.422 0.000) 0.422 2.858 ( 0.000 -0.260 0.000) 0.260 2.887 ( -0.000 1.089 0.000) 1.089 2.890 ( 0.000 -0.442 0.000) 0.442 2.892 ( 0.000 -0.129 0.000) 0.129 2.893 ( -0.000 1.703 0.000) 1.703 2.942 ( 0.000 -1.025 0.000) 1.025 2.962 ( -0.000 0.457 0.000) 0.457 3.004 ( -0.000 0.900 0.000) 0.900 3.011 ( -0.000 1.489 0.000) 1.489 3.044 ( 0.000 -1.979 0.000) 1.979 3.065 ( 0.000 -1.799 0.000) 1.799 3.110 ( -0.000 0.108 0.000) 0.108 3.203 ( -0.000 0.332 0.000) 0.332 3.271 ( -0.000 1.274 0.000) 1.274 3.306 ( 0.000 -0.300 0.000) 0.300 3.306 ( -0.000 0.662 0.000) 0.662 3.307 ( 0.000 -0.546 0.000) 0.546 3.353 ( -0.000 2.083 0.000) 2.083 3.376 ( 0.000 -0.537 0.000) 0.537 3.434 ( 0.000 -0.727 0.000) 0.727 3.463 ( -0.000 0.131 0.000) 0.131 3.472 ( -0.000 0.172 0.000) 0.172 3.500 ( 0.000 -1.267 0.000) 1.267 3.563 ( 0.000 -1.097 0.000) 1.097 3.605 ( -0.000 0.720 0.000) 0.720 3.648 ( -0.000 0.078 0.000) 0.078 3.738 ( 0.000 -0.176 0.000) 0.176 3.742 ( -0.000 0.004 0.000) 0.004 3.785 ( 0.000 -1.166 0.000) 1.166 3.803 ( -0.000 0.344 0.000) 0.344 3.848 ( 0.000 -0.953 0.000) 0.953 3.881 ( -0.000 0.292 0.000) 0.292 3.967 ( -0.000 0.448 0.000) 0.448 3.985 ( -0.000 0.839 0.000) 0.839 4.112 ( -0.000 0.351 0.000) 0.351 4.244 ( 0.000 -0.049 0.000) 0.049 4.298 ( 0.000 -0.586 0.000) 0.586 4.397 ( 0.000 -1.031 0.000) 1.031 4.435 ( 0.000 -0.666 0.000) 0.666 4.467 ( -0.000 0.100 0.000) 0.100 4.501 ( -0.000 0.823 0.000) 0.823 4.561 ( -0.000 0.575 0.000) 0.575 4.567 ( -0.000 0.319 0.000) 0.319 4.583 ( -0.000 0.355 0.000) 0.355 4.681 ( -0.000 0.398 0.000) 0.398 4.712 ( -0.000 0.843 0.000) 0.843 4.742 ( 0.000 -0.108 0.000) 0.108 4.742 ( -0.000 0.137 0.000) 0.137 4.760 ( 0.000 -0.009 0.000) 0.009 4.765 ( -0.000 0.309 0.000) 0.309 5.038 ( 0.000 -0.375 0.000) 0.375 5.092 ( 0.000 -1.882 0.000) 1.882 5.271 ( -0.000 1.788 0.000) 1.788 5.287 ( -0.000 0.496 0.000) 0.496 5.327 ( 0.000 -0.388 0.000) 0.388 5.329 ( -0.000 0.351 0.000) 0.351 5.365 ( 0.000 -0.959 0.000) 0.959 5.457 ( 0.000 -0.375 0.000) 0.375 5.471 ( 0.000 -0.039 0.000) 0.039 5.490 ( 0.000 -0.324 0.000) 0.324 5.495 ( 0.000 -0.005 0.000) 0.005 5.638 ( 0.000 -0.047 0.000) 0.047 5.668 ( -0.000 0.062 0.000) 0.062 5.686 ( 0.000 -0.003 0.000) 0.003 5.701 ( -0.000 0.212 0.000) 0.212 5.949 ( 0.000 -0.110 0.000) 0.110 5.960 ( 0.000 -0.288 0.000) 0.288 5.964 ( 0.000 -1.751 0.000) 1.751 6.125 ( -0.000 0.174 0.000) 0.174 6.331 ( -0.000 0.291 0.000) 0.291 6.354 ( 0.000 -0.190 0.000) 0.190 6.679 ( 0.000 -0.039 0.000) 0.039 6.688 ( -0.000 1.437 0.000) 1.437 6.774 ( 0.000 -0.105 0.000) 0.105 6.800 ( 0.000 -0.126 0.000) 0.126 6.825 ( 0.000 -1.419 0.000) 1.419 6.826 ( 0.000 -0.061 0.000) 0.061 6.844 ( -0.000 0.415 0.000) 0.415 6.952 ( -0.000 0.615 0.000) 0.615 6.999 ( 0.000 -0.648 0.000) 0.648 7.077 ( -0.000 2.862 0.000) 2.862 7.109 ( 0.000 -0.661 0.000) 0.661 7.213 ( -0.000 3.443 0.000) 3.443 7.218 ( -0.000 0.427 0.000) 0.427 7.232 ( -0.000 0.507 0.000) 0.507 7.412 ( 0.000 -3.750 0.000) 3.750 7.508 ( 0.000 -3.539 0.000) 3.539 7.536 ( -0.000 1.056 0.000) 1.056 7.636 ( -0.000 0.630 0.000) 0.630 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 0.000 0.000 11.875) 11.875 0.386 ( 0.000 0.000 16.749) 16.749 0.494 ( 0.000 0.000 18.890) 18.890 0.744 ( 0.000 0.000 -5.919) 5.919 0.789 ( 0.000 0.000 2.731) 2.731 1.135 ( 0.000 0.000 -7.080) 7.080 1.160 ( 0.000 0.000 9.208) 9.208 1.237 ( 0.000 0.000 -1.013) 1.013 1.238 ( 0.000 0.000 3.299) 3.299 1.348 ( 0.000 0.000 1.897) 1.897 1.426 ( 0.000 0.000 -1.869) 1.869 1.572 ( 0.000 0.000 -8.119) 8.119 1.998 ( 0.000 0.000 4.146) 4.146 2.137 ( 0.000 0.000 -1.890) 1.890 2.171 ( 0.000 0.000 -0.750) 0.750 2.206 ( 0.000 0.000 1.222) 1.222 2.224 ( 0.000 0.000 -2.690) 2.690 2.296 ( 0.000 0.000 -3.554) 3.554 2.329 ( 0.000 0.000 1.420) 1.420 2.443 ( 0.000 0.000 -2.917) 2.917 2.599 ( 0.000 0.000 2.103) 2.103 2.609 ( 0.000 0.000 0.386) 0.386 2.632 ( 0.000 0.000 1.102) 1.102 2.639 ( 0.000 0.000 -2.520) 2.520 2.717 ( 0.000 0.000 0.697) 0.697 2.753 ( 0.000 0.000 -2.269) 2.269 2.760 ( 0.000 0.000 -1.803) 1.803 2.768 ( 0.000 0.000 -1.462) 1.462 2.814 ( 0.000 0.000 1.725) 1.725 2.823 ( 0.000 0.000 -0.201) 0.201 2.843 ( 0.000 0.000 0.155) 0.155 2.855 ( 0.000 0.000 0.096) 0.096 2.870 ( 0.000 0.000 0.075) 0.075 2.906 ( 0.000 0.000 1.488) 1.488 2.925 ( 0.000 0.000 -1.347) 1.347 2.927 ( 0.000 0.000 1.552) 1.552 2.940 ( 0.000 0.000 -0.360) 0.360 2.954 ( 0.000 0.000 2.371) 2.371 2.974 ( 0.000 0.000 3.607) 3.607 3.020 ( 0.000 0.000 0.932) 0.932 3.067 ( 0.000 0.000 -2.631) 2.631 3.098 ( 0.000 0.000 -0.800) 0.800 3.124 ( 0.000 0.000 -0.867) 0.867 3.194 ( 0.000 0.000 2.128) 2.128 3.202 ( 0.000 0.000 -2.436) 2.436 3.270 ( 0.000 0.000 -1.413) 1.413 3.282 ( 0.000 0.000 0.288) 0.288 3.339 ( 0.000 0.000 0.433) 0.433 3.388 ( 0.000 0.000 -1.321) 1.321 3.413 ( 0.000 0.000 -4.259) 4.259 3.415 ( 0.000 0.000 6.963) 6.963 3.482 ( 0.000 0.000 2.978) 2.978 3.517 ( 0.000 0.000 0.161) 0.161 3.533 ( 0.000 0.000 -0.005) 0.005 3.551 ( 0.000 0.000 -0.725) 0.725 3.657 ( 0.000 0.000 -1.761) 1.761 3.664 ( 0.000 0.000 1.548) 1.548 3.734 ( 0.000 0.000 -1.067) 1.067 3.742 ( 0.000 0.000 0.253) 0.253 3.816 ( 0.000 0.000 -2.719) 2.719 3.822 ( 0.000 0.000 2.769) 2.769 3.916 ( 0.000 0.000 -0.656) 0.656 3.929 ( 0.000 0.000 -0.172) 0.172 3.961 ( 0.000 0.000 -1.840) 1.840 3.971 ( 0.000 0.000 -1.442) 1.442 4.036 ( 0.000 0.000 -4.635) 4.635 4.237 ( 0.000 0.000 3.230) 3.230 4.303 ( 0.000 0.000 1.432) 1.432 4.416 ( 0.000 0.000 -1.309) 1.309 4.436 ( 0.000 0.000 0.796) 0.796 4.436 ( 0.000 0.000 -1.174) 1.174 4.462 ( 0.000 0.000 -0.072) 0.072 4.554 ( 0.000 0.000 -0.889) 0.889 4.573 ( 0.000 0.000 4.354) 4.354 4.576 ( 0.000 0.000 -0.986) 0.986 4.669 ( 0.000 0.000 1.084) 1.084 4.700 ( 0.000 0.000 1.277) 1.277 4.720 ( 0.000 0.000 -2.185) 2.185 4.726 ( 0.000 0.000 -0.818) 0.818 4.767 ( 0.000 0.000 -0.903) 0.903 4.817 ( 0.000 0.000 5.700) 5.700 5.028 ( 0.000 0.000 -2.854) 2.854 5.153 ( 0.000 0.000 -0.211) 0.211 5.191 ( 0.000 0.000 -1.585) 1.585 5.264 ( 0.000 0.000 0.726) 0.726 5.305 ( 0.000 0.000 -0.814) 0.814 5.402 ( 0.000 0.000 0.592) 0.592 5.444 ( 0.000 0.000 -0.831) 0.831 5.479 ( 0.000 0.000 0.138) 0.138 5.481 ( 0.000 0.000 0.621) 0.621 5.489 ( 0.000 0.000 -0.213) 0.213 5.511 ( 0.000 0.000 -0.496) 0.496 5.649 ( 0.000 0.000 0.256) 0.256 5.651 ( 0.000 0.000 0.110) 0.110 5.667 ( 0.000 0.000 0.294) 0.294 5.682 ( 0.000 0.000 -0.219) 0.219 5.973 ( 0.000 0.000 1.187) 1.187 5.989 ( 0.000 0.000 0.598) 0.598 6.099 ( 0.000 0.000 0.143) 0.143 6.113 ( 0.000 0.000 -0.318) 0.318 6.347 ( 0.000 0.000 -0.135) 0.135 6.361 ( 0.000 0.000 -0.674) 0.674 6.569 ( 0.000 0.000 1.839) 1.839 6.666 ( 0.000 0.000 -1.642) 1.642 6.733 ( 0.000 0.000 0.720) 0.720 6.793 ( 0.000 0.000 -1.390) 1.390 6.820 ( 0.000 0.000 1.457) 1.457 6.821 ( 0.000 0.000 0.534) 0.534 6.826 ( 0.000 0.000 0.233) 0.233 6.902 ( 0.000 0.000 -1.937) 1.937 7.054 ( 0.000 0.000 -0.584) 0.584 7.058 ( 0.000 0.000 -1.079) 1.079 7.075 ( 0.000 0.000 1.202) 1.202 7.130 ( 0.000 0.000 -2.050) 2.050 7.195 ( 0.000 0.000 1.109) 1.109 7.223 ( 0.000 0.000 1.000) 1.000 7.485 ( 0.000 0.000 3.289) 3.289 7.589 ( 0.000 0.000 0.320) 0.320 7.609 ( 0.000 0.000 -0.514) 0.514 7.634 ( 0.000 0.000 -2.311) 2.311 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 6.252 -2.471 9.462) 11.607 0.454 ( 7.084 -5.490 11.819) 14.833 0.672 ( 7.650 -2.110 3.565) 8.700 0.755 ( 6.932 -0.983 6.109) 9.292 0.872 ( 9.799 -0.834 2.533) 10.156 1.045 ( -6.718 2.040 -0.443) 7.035 1.109 ( -6.407 -1.673 -0.476) 6.638 1.245 ( -0.977 -0.084 0.014) 0.980 1.272 ( 0.956 2.785 2.622) 3.943 1.343 ( 2.087 -0.837 -0.207) 2.258 1.402 ( -1.583 1.658 1.347) 2.659 1.518 ( -7.798 -0.284 -6.266) 10.007 2.010 ( 0.582 -1.355 2.847) 3.206 2.122 ( -1.865 -0.193 -2.052) 2.779 2.174 ( 0.478 0.343 -0.226) 0.630 2.195 ( -0.754 -0.361 0.728) 1.108 2.252 ( 2.384 -0.076 -1.949) 3.080 2.314 ( 1.593 -0.349 -3.628) 3.977 2.330 ( 0.228 0.137 0.985) 1.020 2.441 ( -0.796 -0.197 -3.041) 3.150 2.588 ( -1.340 -0.206 0.467) 1.433 2.601 ( -0.648 0.450 -0.057) 0.791 2.637 ( 1.034 0.043 1.459) 1.789 2.646 ( 0.644 -0.376 -0.298) 0.803 2.718 ( -0.267 -0.139 0.960) 1.006 2.745 ( -0.440 0.697 -2.269) 2.414 2.763 ( 0.791 0.288 -1.700) 1.897 2.786 ( 0.251 -0.650 -1.007) 1.225 2.806 ( 0.293 -0.429 -0.264) 0.582 2.829 ( 0.550 0.721 0.425) 1.001 2.852 ( 1.142 -0.350 0.885) 1.487 2.858 ( 0.767 0.144 -0.461) 0.906 2.872 ( -0.240 -0.367 1.025) 1.115 2.896 ( 0.293 0.619 -0.077) 0.689 2.916 ( -0.929 -0.028 -1.202) 1.520 2.937 ( 0.359 0.079 1.012) 1.077 2.951 ( 1.335 -0.409 0.932) 1.678 2.965 ( 1.434 -0.026 1.104) 1.810 2.988 ( 1.619 0.670 2.989) 3.464 3.019 ( -0.148 0.086 1.069) 1.083 3.062 ( -0.943 0.538 -1.935) 2.219 3.081 ( -1.219 0.193 -0.356) 1.284 3.115 ( -1.006 0.237 -0.920) 1.384 3.165 ( -3.392 -0.152 2.211) 4.051 3.230 ( 1.626 -1.129 -1.739) 2.635 3.266 ( -0.584 -0.316 -0.212) 0.697 3.278 ( -0.171 -0.128 -0.343) 0.405 3.344 ( 0.275 0.589 0.663) 0.929 3.382 ( -0.655 0.302 -1.258) 1.450 3.404 ( -0.106 0.580 0.184) 0.618 3.422 ( 0.315 -0.457 0.133) 0.571 3.456 ( -2.519 0.242 1.553) 2.969 3.520 ( 0.446 0.099 1.638) 1.701 3.544 ( 1.377 -0.286 0.464) 1.481 3.591 ( 4.502 0.001 -1.020) 4.616 3.639 ( -1.839 1.046 -0.290) 2.135 3.653 ( -0.846 0.469 0.475) 1.078 3.717 ( -0.618 0.561 -1.365) 1.600 3.739 ( -0.336 0.035 0.346) 0.484 3.829 ( 0.970 -0.071 2.087) 2.302 3.843 ( 2.441 0.449 -3.765) 4.510 3.859 ( -4.653 0.936 1.337) 4.931 3.915 ( -0.978 0.322 -1.189) 1.573 3.933 ( -0.558 0.222 -1.416) 1.538 3.976 ( -0.310 -0.574 -0.879) 1.095 4.045 ( 0.119 0.878 -1.448) 1.698 4.233 ( 1.413 0.874 2.547) 3.041 4.304 ( -0.450 0.411 -0.392) 0.724 4.420 ( -0.620 -0.144 -0.078) 0.641 4.438 ( -0.270 -0.187 -0.632) 0.712 4.446 ( 0.776 -0.945 0.060) 1.225 4.464 ( 0.477 -0.015 -0.310) 0.568 4.555 ( -1.797 0.023 3.178) 3.651 4.562 ( 0.234 0.019 -0.503) 0.555 4.576 ( 0.423 -0.499 -0.876) 1.093 4.661 ( -0.383 -0.190 0.630) 0.761 4.697 ( -2.295 -0.205 -2.215) 3.197 4.715 ( 2.028 0.054 1.909) 2.786 4.733 ( -0.327 -0.071 -1.217) 1.262 4.766 ( 0.085 0.169 -0.118) 0.223 4.852 ( 4.148 -0.186 4.729) 6.293 5.018 ( -1.372 0.138 -2.011) 2.438 5.160 ( -0.408 -1.276 -0.206) 1.355 5.192 ( 0.938 0.881 -1.347) 1.863 5.284 ( 1.854 0.277 -0.566) 1.959 5.303 ( -0.222 -0.041 -0.733) 0.767 5.389 ( -0.648 0.927 0.922) 1.459 5.409 ( -0.943 1.857 0.421) 2.125 5.475 ( -0.092 0.154 0.061) 0.190 5.485 ( -0.399 0.006 -0.175) 0.435 5.486 ( 0.334 0.073 0.394) 0.521 5.506 ( -0.213 0.324 -0.299) 0.489 5.642 ( 0.225 0.047 0.530) 0.577 5.657 ( -0.736 -0.698 -0.071) 1.017 5.672 ( 0.476 -0.003 0.040) 0.477 5.684 ( 0.132 -0.082 -0.355) 0.387 5.971 ( -0.473 0.033 0.970) 1.080 5.982 ( -0.419 0.470 0.684) 0.929 6.092 ( -1.217 -0.278 0.260) 1.275 6.102 ( 0.303 1.324 -0.055) 1.360 6.340 ( 0.010 0.553 0.812) 0.982 6.355 ( -0.636 -0.334 -0.804) 1.078 6.588 ( 0.600 -1.489 1.228) 2.021 6.669 ( 0.320 0.423 -1.616) 1.701 6.771 ( 0.038 -2.827 -0.072) 2.828 6.800 ( 0.972 0.047 -0.495) 1.092 6.809 ( -0.154 -0.269 0.342) 0.462 6.836 ( 1.119 0.128 0.350) 1.179 6.843 ( 1.233 -0.541 -0.933) 1.638 6.892 ( -0.649 0.748 -1.488) 1.787 7.023 ( -1.341 -0.267 1.637) 2.133 7.046 ( -1.834 -0.756 -0.747) 2.119 7.108 ( 3.176 1.035 0.532) 3.382 7.140 ( 1.144 0.495 -0.982) 1.586 7.201 ( 0.299 -0.156 0.573) 0.665 7.218 ( -0.949 -0.540 0.635) 1.263 7.492 ( 0.156 -0.702 2.133) 2.251 7.570 ( -2.219 0.028 -0.428) 2.261 7.594 ( 0.099 1.772 -0.295) 1.799 7.624 ( -0.258 0.875 -1.446) 1.710 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 7.686 -2.962 5.798) 10.073 0.629 ( -5.391 2.319 0.740) 5.915 0.686 ( 10.932 -5.528 6.205) 13.732 0.900 ( -8.447 3.461 3.625) 9.822 0.977 ( 11.036 -1.423 5.459) 12.394 1.036 ( 2.394 -1.905 -1.760) 3.529 1.075 ( 5.662 0.056 -0.350) 5.673 1.166 ( -5.565 -0.315 -3.645) 6.660 1.282 ( 2.016 1.354 3.829) 4.535 1.337 ( -4.873 0.607 3.844) 6.236 1.368 ( -0.502 -0.052 0.088) 0.512 1.389 ( -6.627 0.508 -2.590) 7.133 2.052 ( 1.767 -1.581 0.096) 2.373 2.095 ( -1.899 0.450 -1.780) 2.641 2.176 ( 0.584 -0.093 1.100) 1.249 2.191 ( -0.532 0.268 0.846) 1.034 2.284 ( 2.082 0.074 -1.250) 2.429 2.309 ( -1.741 -0.144 -0.050) 1.748 2.365 ( 3.582 -0.265 -3.573) 5.067 2.417 ( -2.847 0.064 -3.452) 4.475 2.577 ( -0.670 -0.401 -0.416) 0.885 2.583 ( -0.478 0.546 -0.475) 0.867 2.664 ( 2.374 -0.463 1.494) 2.843 2.671 ( 1.519 -0.769 0.481) 1.769 2.706 ( -1.882 -0.085 2.379) 3.034 2.714 ( -1.602 1.261 -1.379) 2.461 2.770 ( -0.163 -0.455 -0.988) 1.100 2.779 ( -0.212 0.678 0.224) 0.744 2.824 ( 0.233 -0.456 -0.502) 0.717 2.831 ( 0.513 0.505 -1.125) 1.335 2.867 ( 0.722 -0.411 0.216) 0.858 2.872 ( 0.748 -0.070 -0.588) 0.954 2.898 ( 2.585 -0.048 -0.565) 2.647 2.899 ( 0.077 0.104 -0.716) 0.727 2.902 ( -0.105 -0.225 -0.566) 0.618 2.944 ( -0.372 0.570 1.584) 1.724 2.968 ( 0.540 -0.830 -2.513) 2.701 2.979 ( 1.623 -0.028 1.846) 2.458 3.002 ( -0.498 0.704 2.578) 2.719 3.012 ( -0.708 0.077 -0.227) 0.747 3.028 ( -0.089 0.009 -0.493) 0.501 3.078 ( -2.996 0.987 -0.479) 3.191 3.086 ( 1.334 -0.589 2.027) 2.497 3.120 ( -1.960 0.626 3.026) 3.660 3.255 ( -0.064 -1.039 0.152) 1.052 3.270 ( 0.248 0.539 0.229) 0.636 3.292 ( 1.153 -1.310 -0.833) 1.933 3.325 ( -0.316 1.462 0.406) 1.550 3.363 ( -0.608 0.243 0.697) 0.956 3.379 ( -2.902 -0.055 1.508) 3.271 3.430 ( 0.975 -0.396 -1.572) 1.891 3.445 ( 0.154 0.255 -2.396) 2.414 3.536 ( 1.807 -0.472 1.335) 2.296 3.574 ( 0.398 -0.027 0.294) 0.496 3.591 ( -0.995 0.504 0.891) 1.428 3.621 ( -1.398 0.884 0.687) 1.791 3.660 ( 4.247 0.201 -2.121) 4.752 3.701 ( -1.534 -0.009 -1.882) 2.428 3.737 ( 0.723 0.168 0.661) 0.993 3.771 ( -4.326 0.163 0.028) 4.329 3.862 ( 2.025 -0.203 0.253) 2.050 3.876 ( 1.271 -0.116 -2.198) 2.542 3.899 ( -0.002 0.589 -0.985) 1.148 3.916 ( -2.209 -0.393 -2.114) 3.082 3.989 ( 1.206 -0.396 1.494) 1.960 4.019 ( -1.542 0.800 1.257) 2.144 4.251 ( 1.376 -0.407 0.505) 1.522 4.280 ( -0.950 1.112 -0.648) 1.600 4.417 ( -0.018 -0.261 -0.282) 0.384 4.427 ( -0.520 0.518 -0.379) 0.826 4.462 ( 0.862 -0.020 0.282) 0.907 4.473 ( -0.820 -0.585 0.863) 1.326 4.542 ( -0.124 -0.408 1.482) 1.542 4.553 ( -0.684 0.247 0.771) 1.060 4.612 ( 2.835 -0.493 -2.233) 3.642 4.657 ( -2.524 0.053 -2.721) 3.712 4.678 ( 0.803 -0.640 -0.418) 1.109 4.709 ( -1.660 0.561 -1.333) 2.202 4.748 ( 1.662 -0.202 1.764) 2.431 4.765 ( -0.404 0.027 1.146) 1.215 4.921 ( 4.592 -0.286 2.575) 5.273 4.982 ( -3.181 0.286 0.072) 3.194 5.176 ( -0.895 -1.945 -0.287) 2.161 5.189 ( 1.259 1.729 -0.740) 2.263 5.296 ( 0.884 0.463 -0.735) 1.240 5.300 ( -0.435 -0.185 -0.692) 0.838 5.371 ( -0.045 0.374 0.999) 1.067 5.379 ( -0.739 0.683 0.567) 1.156 5.474 ( 0.273 0.197 -0.248) 0.418 5.478 ( -0.594 -0.112 -0.387) 0.718 5.491 ( 0.434 0.032 0.395) 0.588 5.498 ( -0.346 0.198 0.121) 0.417 5.649 ( 0.569 0.010 0.212) 0.607 5.655 ( -0.702 -0.391 0.041) 0.805 5.679 ( 0.487 -0.016 -0.313) 0.579 5.685 ( -0.196 -0.041 -0.501) 0.539 5.963 ( -0.369 -0.001 0.664) 0.760 5.967 ( -0.331 0.564 0.585) 0.878 6.083 ( -1.083 -0.905 0.547) 1.514 6.088 ( 0.666 1.350 0.480) 1.580 6.340 ( 0.414 -0.085 0.559) 0.701 6.349 ( -0.595 0.049 -0.092) 0.604 6.622 ( 0.562 -1.818 -0.310) 1.928 6.654 ( -0.351 1.434 -1.366) 2.011 6.800 ( -0.023 -1.425 -0.005) 1.425 6.813 ( 0.485 0.578 -0.276) 0.804 6.821 ( 1.082 -0.614 0.460) 1.326 6.849 ( -0.954 0.600 -0.178) 1.141 6.854 ( 1.378 -0.147 -0.486) 1.469 6.871 ( -0.820 0.052 -1.265) 1.508 7.030 ( 0.709 -0.522 0.484) 1.005 7.039 ( -0.782 -0.655 -0.206) 1.040 7.129 ( 1.204 0.260 2.773) 3.035 7.140 ( 0.130 0.512 1.521) 1.610 7.206 ( 0.299 -0.119 -0.560) 0.646 7.214 ( -0.581 -0.122 -0.467) 0.755 7.505 ( 0.104 -0.865 -0.771) 1.164 7.531 ( -1.684 0.984 -1.743) 2.616 7.583 ( 0.666 0.056 0.805) 1.046 7.603 ( -0.641 1.030 0.114) 1.219 ======================= Grid point 31 (13/27) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 10.012 0.000 7.729) 12.648 0.584 ( 14.659 0.000 6.964) 16.229 0.685 ( -2.619 -0.000 -0.689) 2.708 0.937 ( 15.205 0.000 8.184) 17.267 0.955 ( -6.808 -0.000 -6.977) 9.748 1.031 ( 9.972 0.000 4.643) 11.000 1.047 ( 0.951 0.000 1.427) 1.715 1.154 ( -8.117 -0.000 -4.157) 9.120 1.311 ( -5.783 -0.000 4.245) 7.174 1.334 ( 0.423 0.000 0.218) 0.476 1.377 ( -3.190 -0.000 3.254) 4.557 1.393 ( -6.133 -0.000 -2.566) 6.648 2.027 ( 3.160 0.000 1.179) 3.372 2.103 ( -0.582 -0.000 -2.111) 2.189 2.180 ( -0.323 -0.000 1.192) 1.235 2.195 ( 1.074 0.000 0.161) 1.086 2.285 ( 2.082 0.000 -1.373) 2.494 2.306 ( -1.857 -0.000 -0.075) 1.858 2.361 ( 3.433 0.000 -3.641) 5.004 2.417 ( -2.581 -0.000 -3.336) 4.218 2.570 ( -0.687 -0.000 -0.023) 0.687 2.594 ( -0.649 -0.000 -0.576) 0.868 2.649 ( 0.705 0.000 0.653) 0.961 2.661 ( 2.250 0.000 2.415) 3.301 2.703 ( -1.959 -0.000 1.853) 2.696 2.735 ( -1.833 -0.000 -1.463) 2.345 2.765 ( -0.441 -0.000 -1.196) 1.275 2.782 ( -0.122 -0.000 0.044) 0.130 2.822 ( 1.893 0.000 -1.705) 2.548 2.846 ( -0.134 -0.000 0.836) 0.847 2.855 ( 0.015 0.000 -0.880) 0.880 2.862 ( 0.223 0.000 0.684) 0.720 2.880 ( 1.362 0.000 -0.797) 1.578 2.903 ( -0.864 -0.000 -0.824) 1.194 2.928 ( 2.673 0.000 -0.465) 2.713 2.928 ( 0.664 0.000 -0.090) 0.670 2.981 ( 1.044 0.000 1.263) 1.638 2.983 ( 0.315 0.000 0.588) 0.667 3.005 ( -0.717 -0.000 0.806) 1.079 3.012 ( 0.380 0.000 1.091) 1.156 3.045 ( -2.945 -0.000 -0.271) 2.958 3.061 ( 0.443 0.000 1.979) 2.028 3.098 ( -1.619 -0.000 -0.872) 1.839 3.130 ( -1.929 -0.000 2.700) 3.318 3.251 ( 2.090 0.000 -1.171) 2.395 3.266 ( -0.145 -0.000 0.072) 0.162 3.267 ( 0.312 0.000 -1.799) 1.826 3.359 ( 1.479 0.000 2.925) 3.277 3.363 ( -2.462 -0.000 1.867) 3.090 3.385 ( -2.298 -0.000 -1.592) 2.796 3.421 ( 0.567 0.000 -1.477) 1.583 3.448 ( 0.347 0.000 -2.011) 2.041 3.533 ( 1.389 0.000 1.525) 2.062 3.557 ( 1.235 0.000 0.580) 1.364 3.616 ( -2.712 -0.000 -0.570) 2.771 3.627 ( -2.878 -0.000 0.873) 3.007 3.664 ( 4.587 0.000 -1.852) 4.947 3.703 ( -2.212 -0.000 -2.179) 3.105 3.740 ( 0.847 0.000 0.973) 1.290 3.779 ( -5.561 -0.000 0.188) 5.564 3.848 ( 1.549 0.000 0.045) 1.550 3.888 ( -1.776 -0.000 -1.704) 2.461 3.893 ( 2.345 0.000 -4.060) 4.688 3.917 ( -1.154 -0.000 -1.006) 1.531 3.984 ( 1.392 0.000 1.693) 2.192 4.042 ( -1.692 -0.000 -0.300) 1.718 4.269 ( 1.114 0.000 2.356) 2.606 4.289 ( -1.078 -0.000 1.109) 1.546 4.413 ( -0.425 -0.000 0.306) 0.523 4.436 ( -0.067 -0.000 -0.297) 0.304 4.448 ( 0.840 0.000 0.532) 0.995 4.458 ( -0.818 -0.000 0.914) 1.226 4.546 ( 0.360 0.000 1.006) 1.068 4.552 ( -0.782 -0.000 -0.075) 0.786 4.601 ( 3.051 0.000 -2.469) 3.925 4.659 ( -2.733 -0.000 -2.880) 3.971 4.666 ( 1.141 0.000 -0.457) 1.229 4.718 ( -1.531 -0.000 -1.758) 2.331 4.743 ( 1.860 0.000 1.751) 2.555 4.766 ( -0.371 -0.000 0.879) 0.954 4.917 ( 4.652 0.000 3.074) 5.576 4.988 ( -3.090 -0.000 -0.090) 3.091 5.142 ( -0.696 -0.000 0.845) 1.094 5.217 ( 1.501 0.000 -1.915) 2.433 5.299 ( -0.365 -0.000 -0.528) 0.642 5.309 ( 0.958 0.000 -1.759) 2.003 5.379 ( -1.318 -0.000 0.942) 1.620 5.402 ( -1.975 -0.000 0.492) 2.035 5.476 ( -0.737 -0.000 -0.125) 0.748 5.477 ( 0.163 0.000 -0.122) 0.204 5.492 ( 0.288 0.000 0.328) 0.437 5.502 ( -0.615 -0.000 -0.002) 0.615 5.640 ( -0.400 -0.000 0.501) 0.641 5.652 ( 0.757 0.000 0.233) 0.792 5.680 ( 0.483 0.000 -0.303) 0.570 5.683 ( -0.107 -0.000 -0.335) 0.352 5.969 ( -0.144 -0.000 1.078) 1.087 5.980 ( -0.486 -0.000 0.757) 0.899 6.058 ( -2.641 -0.000 1.168) 2.888 6.109 ( -0.247 -0.000 -0.841) 0.876 6.343 ( -0.267 -0.000 -0.059) 0.273 6.344 ( -0.186 -0.000 0.447) 0.484 6.599 ( 2.020 0.000 1.276) 2.389 6.685 ( 0.766 0.000 -1.850) 2.003 6.758 ( 0.955 0.000 0.312) 1.005 6.813 ( 1.115 0.000 1.375) 1.771 6.821 ( 1.180 0.000 -2.098) 2.408 6.847 ( 0.174 0.000 0.292) 0.340 6.852 ( 0.725 0.000 -0.635) 0.964 6.882 ( -1.369 -0.000 -0.843) 1.607 7.018 ( 1.237 0.000 1.018) 1.602 7.019 ( -0.812 -0.000 0.444) 0.925 7.140 ( -1.659 -0.000 0.891) 1.884 7.160 ( 2.528 0.000 -0.447) 2.567 7.207 ( 0.407 0.000 -0.736) 0.841 7.212 ( 0.873 0.000 -0.759) 1.157 7.490 ( 0.180 0.000 1.881) 1.889 7.526 ( -3.523 -0.000 0.404) 3.546 7.609 ( 0.021 0.000 -0.864) 0.864 7.615 ( -1.601 -0.000 -1.043) 1.910 ======================= Grid point 32 (14/27) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 8.550 -0.010 3.878) 9.389 0.616 ( -2.640 3.718 1.972) 4.968 0.800 ( 10.825 -2.057 6.902) 13.001 0.837 ( -6.182 3.121 1.777) 7.150 1.013 ( -2.769 0.863 -1.923) 3.480 1.044 ( -7.641 -1.218 -3.564) 8.519 1.085 ( -0.506 1.336 3.757) 4.019 1.147 ( 0.549 -1.740 1.408) 2.305 1.244 ( 4.081 -0.855 4.336) 6.016 1.321 ( -3.964 -0.063 3.329) 5.177 1.347 ( -2.519 -1.080 0.286) 2.756 1.390 ( 8.351 0.253 -3.525) 9.068 2.085 ( 4.108 -0.082 -0.605) 4.153 2.100 ( 0.802 1.026 -1.362) 1.885 2.179 ( -0.067 0.071 1.451) 1.454 2.194 ( -0.434 0.329 1.618) 1.707 2.283 ( -1.126 0.088 -1.301) 1.723 2.309 ( 1.270 -0.137 -0.358) 1.326 2.371 ( -3.341 0.097 -3.697) 4.984 2.411 ( 3.112 -0.210 -3.861) 4.963 2.570 ( 0.291 -0.237 0.034) 0.377 2.589 ( 0.450 0.278 -0.670) 0.853 2.663 ( -3.160 -0.166 2.469) 4.014 2.671 ( 1.128 -0.878 0.054) 1.430 2.693 ( 0.180 -0.097 0.290) 0.355 2.706 ( -0.056 0.058 1.732) 1.734 2.761 ( -0.267 -0.207 -0.249) 0.420 2.787 ( 0.566 0.124 -0.380) 0.693 2.824 ( -0.230 0.446 0.071) 0.507 2.837 ( -0.415 0.291 -0.210) 0.549 2.854 ( -1.347 -0.664 0.206) 1.516 2.876 ( -0.296 -0.165 -1.335) 1.378 2.882 ( -0.262 -0.540 -2.034) 2.121 2.891 ( -0.587 0.028 -0.427) 0.727 2.934 ( -0.537 1.102 -0.745) 1.434 2.951 ( -0.092 0.919 0.558) 1.079 2.974 ( -0.553 -0.770 0.472) 1.059 2.983 ( 0.490 -0.732 0.229) 0.910 2.996 ( -1.139 0.468 -1.927) 2.287 3.011 ( 0.822 0.910 1.970) 2.320 3.044 ( 1.051 -0.790 0.347) 1.360 3.049 ( -1.056 0.516 -0.056) 1.177 3.096 ( -0.416 -0.149 3.224) 3.254 3.100 ( 0.488 -0.384 2.699) 2.770 3.254 ( 0.556 0.502 -0.606) 0.964 3.281 ( 0.611 -0.160 -0.694) 0.938 3.290 ( 1.086 -0.720 -0.025) 1.303 3.333 ( -1.400 0.052 0.367) 1.448 3.356 ( 0.268 0.998 -0.643) 1.217 3.395 ( 3.426 0.458 2.691) 4.381 3.428 ( -0.229 -0.370 -2.575) 2.612 3.445 ( -0.862 0.102 -1.353) 1.607 3.554 ( -1.975 0.420 0.648) 2.120 3.558 ( 0.136 0.004 0.310) 0.338 3.587 ( -2.263 -0.495 0.534) 2.377 3.588 ( 0.116 -0.922 1.769) 1.998 3.655 ( -3.755 -0.124 -2.646) 4.595 3.704 ( 1.233 0.096 -1.883) 2.253 3.734 ( -0.888 0.023 0.379) 0.966 3.770 ( 3.066 -0.024 0.674) 3.140 3.854 ( -1.576 -0.427 -2.998) 3.413 3.880 ( -2.172 0.036 0.795) 2.313 3.885 ( 0.822 -0.199 0.293) 0.895 3.931 ( 1.881 0.418 -2.604) 3.239 4.009 ( -0.209 0.487 0.525) 0.746 4.010 ( 0.723 0.241 0.786) 1.095 4.264 ( -0.326 0.421 0.423) 0.680 4.278 ( -0.667 0.399 0.415) 0.881 4.405 ( -0.515 -0.185 0.570) 0.790 4.434 ( 0.022 0.101 -0.307) 0.324 4.453 ( -0.243 -0.155 0.343) 0.448 4.470 ( 0.866 -0.814 0.663) 1.361 4.544 ( 0.815 0.453 0.779) 1.216 4.559 ( 0.713 -0.033 0.639) 0.958 4.620 ( -2.563 0.084 -2.538) 3.608 4.652 ( 3.454 -0.287 -2.705) 4.397 4.687 ( 0.264 -0.015 -1.470) 1.494 4.696 ( 0.037 -0.161 -1.376) 1.386 4.754 ( -1.329 0.138 1.519) 2.023 4.765 ( 0.884 -0.017 1.028) 1.356 4.930 ( -4.524 0.232 2.290) 5.076 4.975 ( 3.249 -0.129 0.754) 3.338 5.139 ( -0.894 -1.065 1.459) 2.015 5.230 ( 1.268 1.125 -1.815) 2.483 5.293 ( -0.457 0.083 -0.371) 0.595 5.312 ( 0.148 0.421 -1.512) 1.577 5.361 ( -1.088 -0.093 1.026) 1.499 5.376 ( -0.879 0.172 0.648) 1.105 5.468 ( -0.448 -0.131 0.048) 0.469 5.480 ( 0.346 0.044 -0.306) 0.464 5.491 ( -0.695 0.050 0.307) 0.761 5.494 ( 0.043 -0.041 0.133) 0.145 5.640 ( -0.085 -0.343 0.558) 0.660 5.664 ( 0.931 0.125 -0.205) 0.962 5.680 ( -0.394 -0.005 -0.253) 0.468 5.685 ( 0.275 0.008 -0.641) 0.697 5.963 ( -0.025 0.402 0.863) 0.952 5.972 ( -0.087 0.272 0.885) 0.930 6.032 ( -2.342 -1.425 1.735) 3.245 6.105 ( -0.114 0.085 -1.088) 1.097 6.340 ( -0.360 -0.103 0.073) 0.381 6.345 ( 0.307 -0.088 0.167) 0.360 6.631 ( 2.365 0.017 0.390) 2.397 6.681 ( 0.393 1.436 -1.543) 2.144 6.779 ( 0.218 -1.298 0.065) 1.318 6.821 ( -0.440 0.121 -0.837) 0.954 6.831 ( 0.812 -0.078 1.397) 1.617 6.839 ( -0.792 0.449 0.002) 0.911 6.853 ( -1.163 -0.071 -0.740) 1.380 6.880 ( 1.637 0.129 -1.075) 1.963 7.020 ( 0.153 -0.497 1.343) 1.440 7.051 ( 2.255 -0.356 -0.228) 2.295 7.109 ( -1.745 0.332 1.664) 2.434 7.181 ( 1.067 1.190 -0.080) 1.600 7.213 ( 0.381 0.189 -0.595) 0.732 7.221 ( 0.958 0.334 -0.901) 1.357 7.475 ( -1.887 -0.550 0.741) 2.100 7.514 ( -0.243 -1.898 0.345) 1.944 7.579 ( -1.870 0.789 -0.211) 2.041 7.608 ( -0.090 0.333 -0.996) 1.054 ======================= Grid point 33 (15/27) ======================= q-point: (-0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -0.756 6.962 3.434) 7.800 0.663 ( -2.278 5.649 4.933) 7.838 0.701 ( 2.235 2.025 -0.029) 3.016 0.837 ( -8.280 1.223 10.752) 13.626 0.909 ( -9.825 1.837 8.228) 12.946 0.997 ( 4.973 -0.505 -0.261) 5.006 1.105 ( 3.219 -2.245 -1.353) 4.151 1.199 ( 1.920 -1.881 0.571) 2.748 1.237 ( -1.811 -0.409 2.199) 2.878 1.324 ( -3.156 -2.177 -1.401) 4.082 1.362 ( 2.496 -0.180 0.825) 2.635 1.521 ( 7.950 -0.074 -7.200) 10.726 2.077 ( 0.166 2.634 1.131) 2.871 2.132 ( 2.521 0.448 -1.433) 2.934 2.171 ( -0.186 0.062 0.712) 0.739 2.199 ( 0.629 -0.153 1.366) 1.512 2.262 ( -1.154 0.700 -2.311) 2.676 2.323 ( 0.054 -0.303 1.172) 1.212 2.329 ( -1.766 0.465 -3.805) 4.220 2.446 ( 1.301 0.002 -3.479) 3.714 2.583 ( 0.647 -0.562 0.343) 0.923 2.598 ( 1.216 0.336 -0.134) 1.268 2.629 ( -1.755 -0.534 1.860) 2.612 2.658 ( -1.932 0.316 -0.563) 2.037 2.715 ( 1.277 -1.307 -1.377) 2.288 2.722 ( 0.420 0.037 1.139) 1.214 2.770 ( 0.232 -0.758 1.197) 1.436 2.778 ( -0.499 1.050 -1.066) 1.578 2.818 ( -0.997 0.194 -1.705) 1.985 2.829 ( -0.106 0.120 0.662) 0.682 2.835 ( -0.828 -0.593 0.043) 1.020 2.860 ( -1.874 -0.071 -0.171) 1.883 2.880 ( -0.890 -0.164 -0.263) 0.943 2.885 ( 0.435 0.036 0.339) 0.553 2.924 ( 1.484 0.669 -1.608) 2.288 2.928 ( -1.796 0.050 1.420) 2.290 2.966 ( -0.679 -0.212 0.379) 0.806 2.973 ( -0.679 0.152 1.047) 1.257 2.985 ( -2.279 0.762 1.319) 2.741 3.012 ( -0.119 -0.038 0.732) 0.743 3.039 ( 1.655 -0.761 -2.214) 2.867 3.066 ( -0.633 -0.664 0.757) 1.189 3.101 ( 0.996 -0.681 0.240) 1.230 3.164 ( 5.360 -0.140 2.640) 5.977 3.261 ( 0.157 -0.383 -0.014) 0.414 3.275 ( -0.291 1.120 -0.942) 1.492 3.296 ( -0.413 0.878 -0.925) 1.341 3.325 ( 0.937 -0.406 -0.040) 1.022 3.369 ( 0.451 -0.349 -0.484) 0.748 3.399 ( -1.147 0.455 -0.583) 1.365 3.427 ( -1.774 -0.154 0.016) 1.780 3.452 ( 3.461 0.078 2.225) 4.115 3.513 ( -1.763 -0.369 1.357) 2.255 3.539 ( -3.059 -0.721 0.640) 3.207 3.594 ( -1.673 0.061 -0.668) 1.803 3.605 ( 1.572 -0.777 0.685) 1.883 3.630 ( 0.429 -0.737 -0.091) 0.857 3.710 ( -0.033 0.054 -1.822) 1.823 3.735 ( 0.381 -0.184 0.102) 0.435 3.816 ( 2.142 -0.695 -0.863) 2.412 3.833 ( -1.233 0.161 0.535) 1.354 3.855 ( -1.130 -0.266 1.452) 1.859 3.894 ( -0.268 -0.489 0.210) 0.596 3.944 ( 0.714 0.465 -1.368) 1.612 3.984 ( -0.688 0.307 -0.026) 0.754 4.037 ( 1.562 0.225 -2.230) 2.732 4.245 ( -0.744 0.743 0.039) 1.052 4.275 ( 0.241 -0.432 -1.674) 1.746 4.408 ( -0.071 -0.689 -0.042) 0.694 4.435 ( 0.260 -0.106 -0.894) 0.937 4.451 ( -0.253 0.011 -0.061) 0.261 4.484 ( 0.133 0.187 -0.134) 0.266 4.560 ( 1.516 -0.024 1.601) 2.205 4.567 ( 0.941 0.433 1.430) 1.765 4.587 ( -1.570 0.249 -1.084) 1.924 4.673 ( 0.219 0.428 -0.325) 0.581 4.701 ( 2.150 -0.246 -1.963) 2.922 4.721 ( -0.818 0.249 0.734) 1.126 4.727 ( 0.249 -0.300 -0.483) 0.621 4.765 ( -0.560 0.214 0.151) 0.618 4.862 ( -4.013 0.375 4.430) 5.989 5.012 ( 1.481 -0.214 -1.497) 2.117 5.147 ( -0.765 -1.593 1.009) 2.035 5.218 ( 0.589 2.058 -1.384) 2.549 5.283 ( -0.586 0.241 -0.051) 0.635 5.308 ( 0.074 0.253 -1.081) 1.113 5.355 ( -0.525 -0.765 1.076) 1.421 5.377 ( 0.178 -0.679 0.053) 0.704 5.468 ( -0.021 -0.284 0.182) 0.338 5.482 ( -0.501 -0.102 0.444) 0.678 5.486 ( 0.407 -0.009 -0.426) 0.589 5.496 ( -0.111 -0.221 -0.080) 0.259 5.643 ( 0.004 -0.043 0.529) 0.531 5.672 ( 0.064 0.220 -0.219) 0.317 5.674 ( 0.269 0.129 -0.272) 0.404 5.686 ( -0.093 0.074 -0.688) 0.698 5.965 ( 0.401 -0.279 0.908) 1.031 5.973 ( 0.472 0.058 0.758) 0.895 6.033 ( -1.493 -2.402 1.614) 3.256 6.104 ( 0.093 0.108 -1.046) 1.056 6.336 ( -0.251 0.058 0.588) 0.643 6.353 ( 0.370 -0.332 -0.187) 0.531 6.656 ( 0.495 1.984 -0.399) 2.083 6.662 ( 1.496 0.563 -0.449) 1.660 6.791 ( -0.965 -0.743 0.349) 1.267 6.814 ( -0.353 -0.047 0.184) 0.401 6.819 ( -0.328 0.508 -0.278) 0.666 6.837 ( -0.557 0.146 0.015) 0.576 6.850 ( 0.355 -0.727 -0.066) 0.811 6.888 ( 0.450 1.142 -2.368) 2.667 7.029 ( 0.245 -0.218 1.317) 1.357 7.069 ( 0.660 1.018 0.546) 1.330 7.093 ( -0.410 -0.509 0.528) 0.840 7.151 ( -1.170 2.008 -0.570) 2.393 7.212 ( 0.259 0.389 0.266) 0.537 7.235 ( 1.172 0.403 0.472) 1.326 7.488 ( 0.318 -2.466 0.430) 2.523 7.540 ( -0.842 0.424 0.344) 1.004 7.554 ( -0.246 -2.383 -0.377) 2.425 7.601 ( -0.041 0.365 -1.109) 1.168 ======================= Grid point 34 (16/27) ======================= q-point: (-0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( -0.000 7.616 5.651) 9.484 0.536 ( -0.000 7.723 12.065) 14.325 0.652 ( -0.000 7.268 12.510) 14.468 0.729 ( -0.000 0.158 -3.042) 3.046 0.810 ( -0.000 0.974 5.621) 5.705 1.098 ( 0.000 -1.221 2.440) 2.729 1.130 ( 0.000 -4.358 2.823) 5.192 1.214 ( -0.000 1.751 0.593) 1.849 1.290 ( -0.000 0.490 -2.312) 2.363 1.302 ( 0.000 -3.111 1.404) 3.413 1.381 ( 0.000 -1.456 -2.036) 2.503 1.581 ( -0.000 0.149 -8.135) 8.137 2.038 ( -0.000 2.482 2.970) 3.871 2.146 ( -0.000 0.396 -1.690) 1.736 2.169 ( -0.000 0.037 -0.193) 0.196 2.206 ( 0.000 -0.028 1.247) 1.248 2.238 ( -0.000 0.845 -2.681) 2.811 2.308 ( -0.000 0.654 -3.526) 3.587 2.325 ( 0.000 -0.243 1.659) 1.677 2.451 ( -0.000 0.329 -3.220) 3.237 2.598 ( 0.000 -0.519 0.530) 0.742 2.604 ( -0.000 0.182 1.030) 1.046 2.629 ( 0.000 -0.073 1.378) 1.380 2.639 ( 0.000 -0.235 -1.663) 1.680 2.721 ( -0.000 0.162 0.710) 0.728 2.739 ( 0.000 -0.380 -2.323) 2.354 2.754 ( -0.000 0.151 -1.785) 1.791 2.793 ( 0.000 -1.247 2.458) 2.756 2.797 ( -0.000 0.878 -1.767) 1.973 2.832 ( -0.000 0.497 -0.922) 1.048 2.840 ( 0.000 -0.224 1.214) 1.234 2.847 ( 0.000 -0.722 -0.483) 0.868 2.872 ( 0.000 -0.008 -0.011) 0.014 2.899 ( 0.000 -0.052 1.480) 1.480 2.913 ( 0.000 -0.635 0.924) 1.121 2.935 ( -0.000 0.585 -2.493) 2.560 2.946 ( -0.000 0.347 -0.211) 0.406 2.963 ( -0.000 0.615 1.750) 1.855 2.966 ( 0.000 -0.365 4.751) 4.765 3.016 ( 0.000 -0.381 0.718) 0.813 3.060 ( 0.000 -0.393 -3.001) 3.027 3.077 ( 0.000 -1.166 -0.187) 1.180 3.118 ( 0.000 -0.481 -0.259) 0.546 3.209 ( -0.000 0.572 1.748) 1.839 3.238 ( -0.000 1.892 -3.405) 3.895 3.273 ( 0.000 -0.645 0.820) 1.044 3.286 ( -0.000 1.045 0.220) 1.067 3.331 ( 0.000 -0.245 0.451) 0.513 3.372 ( 0.000 -1.087 -0.297) 1.127 3.401 ( 0.000 -0.578 -4.224) 4.264 3.415 ( 0.000 -0.041 5.953) 5.954 3.484 ( -0.000 0.149 2.909) 2.912 3.508 ( 0.000 -0.610 0.182) 0.637 3.523 ( 0.000 -0.764 -0.295) 0.819 3.567 ( -0.000 0.880 -0.685) 1.115 3.635 ( 0.000 -1.482 1.877) 2.392 3.648 ( 0.000 -0.480 -1.207) 1.299 3.710 ( 0.000 -0.510 -1.586) 1.666 3.741 ( 0.000 -0.113 0.084) 0.141 3.814 ( -0.000 0.232 -0.679) 0.717 3.835 ( -0.000 0.233 0.333) 0.406 3.875 ( 0.000 -1.939 2.984) 3.559 3.898 ( 0.000 -0.839 0.109) 0.846 3.939 ( -0.000 0.587 -0.488) 0.763 3.982 ( 0.000 -0.437 -0.075) 0.443 4.043 ( -0.000 0.405 -4.549) 4.567 4.226 ( -0.000 0.915 0.486) 1.036 4.291 ( 0.000 -1.254 -1.817) 2.208 4.419 ( 0.000 -0.719 -0.187) 0.743 4.445 ( -0.000 0.317 -0.477) 0.573 4.447 ( 0.000 -0.906 -0.903) 1.279 4.467 ( -0.000 1.761 -0.693) 1.893 4.561 ( -0.000 0.584 0.115) 0.595 4.576 ( -0.000 0.292 3.598) 3.609 4.578 ( 0.000 -0.227 -0.158) 0.277 4.680 ( -0.000 0.667 1.065) 1.256 4.686 ( 0.000 -0.044 1.646) 1.647 4.723 ( -0.000 0.000 -1.751) 1.751 4.736 ( -0.000 0.625 -0.757) 0.982 4.761 ( 0.000 -0.553 -0.829) 0.997 4.822 ( -0.000 0.389 5.477) 5.491 5.025 ( 0.000 -0.183 -2.587) 2.593 5.165 ( 0.000 -1.503 -0.232) 1.521 5.190 ( -0.000 2.043 -0.929) 2.244 5.271 ( -0.000 0.444 0.450) 0.632 5.306 ( -0.000 0.108 -0.887) 0.893 5.370 ( 0.000 -1.580 1.274) 2.030 5.393 ( 0.000 -1.146 -0.203) 1.164 5.473 ( 0.000 -0.326 0.242) 0.406 5.479 ( 0.000 -0.135 0.499) 0.517 5.490 ( -0.000 0.068 -0.334) 0.341 5.500 ( 0.000 -0.500 -0.391) 0.635 5.642 ( -0.000 0.171 0.558) 0.584 5.668 ( -0.000 0.046 0.254) 0.258 5.675 ( -0.000 0.563 -0.812) 0.988 5.682 ( -0.000 0.032 -0.247) 0.249 5.975 ( 0.000 -0.302 1.127) 1.167 5.979 ( 0.000 -0.362 0.562) 0.668 6.062 ( 0.000 -2.747 0.904) 2.892 6.104 ( -0.000 0.126 -0.666) 0.678 6.334 ( 0.000 -0.086 0.947) 0.951 6.361 ( 0.000 -0.199 -0.884) 0.906 6.619 ( -0.000 2.718 0.741) 2.817 6.669 ( -0.000 0.290 -1.083) 1.121 6.786 ( 0.000 -0.018 0.101) 0.103 6.812 ( -0.000 0.526 -0.890) 1.034 6.815 ( 0.000 -0.323 0.595) 0.677 6.831 ( -0.000 0.255 0.035) 0.257 6.843 ( -0.000 2.111 -0.978) 2.326 6.882 ( 0.000 -0.783 -1.976) 2.126 7.042 ( 0.000 -0.587 0.749) 0.951 7.056 ( -0.000 0.030 2.746) 2.746 7.096 ( -0.000 2.290 -1.268) 2.618 7.114 ( 0.000 -0.847 -1.515) 1.736 7.207 ( -0.000 0.583 1.020) 1.175 7.236 ( -0.000 0.615 1.128) 1.285 7.505 ( -0.000 1.124 1.828) 2.146 7.551 ( 0.000 -3.454 0.386) 3.476 7.591 ( -0.000 0.505 -1.076) 1.189 7.598 ( 0.000 -2.285 -1.596) 2.787 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.750 0.000 0.281) 0.801 0.699 ( 5.283 0.000 -0.926) 5.364 0.817 ( -0.875 -0.000 4.153) 4.244 0.825 ( -6.122 -0.000 10.710) 12.336 0.922 ( -6.923 -0.000 3.075) 7.575 1.024 ( 5.819 0.000 -1.912) 6.125 1.056 ( -3.562 -0.000 5.461) 6.520 1.139 ( 2.400 0.000 2.415) 3.405 1.255 ( -4.205 -0.000 4.595) 6.229 1.265 ( -5.447 -0.000 -0.884) 5.518 1.362 ( 7.043 0.000 -1.802) 7.270 1.519 ( 7.578 0.000 -8.349) 11.275 2.130 ( 1.690 0.000 -0.474) 1.755 2.137 ( 1.630 0.000 -0.464) 1.694 2.180 ( -0.277 -0.000 1.341) 1.369 2.185 ( 0.715 0.000 2.162) 2.277 2.282 ( -0.070 -0.000 -2.511) 2.512 2.314 ( -0.284 -0.000 0.891) 0.935 2.337 ( -1.411 -0.000 -3.861) 4.111 2.444 ( 1.617 0.000 -3.794) 4.124 2.574 ( 0.469 0.000 0.722) 0.861 2.604 ( 1.358 0.000 -0.562) 1.470 2.616 ( -2.604 -0.000 2.743) 3.782 2.664 ( -2.463 -0.000 -0.474) 2.508 2.686 ( 1.359 0.000 -0.625) 1.496 2.721 ( 0.911 0.000 2.296) 2.470 2.755 ( -0.373 -0.000 1.852) 1.889 2.798 ( 0.833 0.000 -0.521) 0.982 2.824 ( -1.245 -0.000 -2.115) 2.454 2.827 ( 0.075 0.000 1.879) 1.880 2.843 ( -0.312 -0.000 0.219) 0.381 2.855 ( -1.633 -0.000 -2.603) 3.072 2.869 ( -0.976 -0.000 -0.685) 1.192 2.887 ( -0.099 -0.000 -0.005) 0.099 2.944 ( -1.343 -0.000 1.041) 1.699 2.947 ( 0.447 0.000 -1.430) 1.499 2.952 ( -1.095 -0.000 2.002) 2.282 2.958 ( -0.677 -0.000 1.095) 1.287 3.003 ( -1.227 -0.000 -0.856) 1.496 3.009 ( -2.857 -0.000 -1.328) 3.151 3.027 ( 1.476 0.000 -1.557) 2.145 3.063 ( 0.722 0.000 1.820) 1.958 3.081 ( 0.096 0.000 1.604) 1.607 3.161 ( 6.468 0.000 2.841) 7.065 3.270 ( -0.056 -0.000 -1.031) 1.032 3.281 ( 0.587 0.000 -1.692) 1.791 3.304 ( 1.137 0.000 0.776) 1.377 3.314 ( -1.593 -0.000 -2.882) 3.293 3.374 ( 0.299 0.000 -0.543) 0.620 3.416 ( -2.083 -0.000 2.496) 3.251 3.421 ( -0.394 -0.000 -3.168) 3.193 3.454 ( 3.137 0.000 2.986) 4.331 3.503 ( -3.758 -0.000 1.163) 3.934 3.523 ( -2.768 -0.000 0.921) 2.917 3.585 ( 0.442 0.000 1.874) 1.926 3.606 ( 2.973 0.000 -0.919) 3.112 3.615 ( -1.878 -0.000 -1.202) 2.230 3.712 ( -0.027 -0.000 -2.096) 2.096 3.732 ( 0.274 0.000 0.080) 0.286 3.804 ( 1.758 0.000 0.333) 1.789 3.832 ( -0.783 -0.000 -0.704) 1.053 3.851 ( -1.600 -0.000 2.526) 2.990 3.888 ( -0.443 -0.000 0.332) 0.554 3.952 ( 0.826 0.000 -1.582) 1.785 3.993 ( -1.383 -0.000 -0.878) 1.639 4.043 ( 1.988 0.000 -2.553) 3.236 4.253 ( -0.929 -0.000 0.374) 1.001 4.278 ( 0.024 0.000 -0.590) 0.591 4.399 ( -0.215 -0.000 0.873) 0.899 4.430 ( -0.297 -0.000 -0.154) 0.334 4.458 ( 0.369 0.000 -0.259) 0.451 4.476 ( 0.994 0.000 -0.437) 1.085 4.565 ( 0.414 0.000 -0.110) 0.429 4.573 ( 1.793 0.000 1.819) 2.554 4.589 ( -1.739 -0.000 -1.619) 2.376 4.680 ( -0.209 -0.000 -0.813) 0.840 4.689 ( 1.711 0.000 -2.696) 3.193 4.719 ( 2.565 0.000 -1.869) 3.173 4.730 ( -2.177 -0.000 1.343) 2.558 4.770 ( -0.337 -0.000 -0.102) 0.352 4.869 ( -3.860 -0.000 4.503) 5.931 5.008 ( 1.461 0.000 -0.978) 1.758 5.121 ( -0.547 -0.000 2.842) 2.895 5.254 ( 0.769 0.000 -2.223) 2.352 5.289 ( -0.237 -0.000 -0.275) 0.363 5.313 ( -0.256 -0.000 -1.565) 1.586 5.345 ( -0.772 -0.000 1.112) 1.353 5.365 ( -0.476 -0.000 0.451) 0.656 5.463 ( -0.112 -0.000 0.497) 0.510 5.481 ( -0.619 -0.000 0.468) 0.776 5.485 ( 0.284 0.000 -0.172) 0.332 5.493 ( -0.126 -0.000 -0.157) 0.202 5.641 ( 0.348 0.000 0.653) 0.740 5.674 ( -0.443 -0.000 -0.008) 0.443 5.677 ( 0.694 0.000 -0.462) 0.834 5.687 ( 0.011 0.000 -0.896) 0.896 5.969 ( -0.145 -0.000 1.266) 1.274 5.971 ( 0.189 0.000 1.058) 1.075 5.991 ( -1.528 -0.000 2.251) 2.721 6.101 ( -0.207 -0.000 -1.989) 1.999 6.336 ( -0.161 -0.000 0.089) 0.184 6.347 ( 0.183 0.000 -0.256) 0.315 6.668 ( 2.102 0.000 0.492) 2.159 6.698 ( 0.406 0.000 -0.659) 0.774 6.768 ( -0.422 -0.000 -0.012) 0.422 6.810 ( -0.661 -0.000 0.193) 0.688 6.829 ( -1.314 -0.000 -0.810) 1.544 6.840 ( 0.298 0.000 1.848) 1.872 6.841 ( -0.136 -0.000 -0.457) 0.477 6.907 ( 1.454 0.000 -2.184) 2.623 7.021 ( 0.264 0.000 2.497) 2.511 7.078 ( 1.669 0.000 -0.290) 1.694 7.101 ( -0.221 -0.000 0.195) 0.294 7.199 ( 0.145 0.000 -2.891) 2.895 7.219 ( 0.118 0.000 -0.222) 0.252 7.236 ( 0.742 0.000 -0.487) 0.887 7.443 ( -1.516 -0.000 3.328) 3.658 7.493 ( 0.015 0.000 1.213) 1.213 7.556 ( -1.836 -0.000 -0.329) 1.865 7.611 ( 0.100 0.000 -2.268) 2.270 ======================= Grid point 38 (18/27) ======================= q-point: (-0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -0.000 5.233 -0.051) 5.233 0.730 ( -0.000 3.949 9.424) 10.218 0.736 ( -0.000 0.624 -5.379) 5.415 0.824 ( 0.000 -0.209 5.730) 5.734 0.835 ( -0.000 3.324 10.966) 11.458 1.033 ( 0.000 -1.116 6.251) 6.349 1.085 ( -0.000 0.107 1.529) 1.533 1.186 ( 0.000 -2.722 3.376) 4.337 1.231 ( 0.000 -2.681 -2.813) 3.886 1.231 ( 0.000 -0.949 2.850) 3.003 1.402 ( -0.000 1.322 -4.206) 4.409 1.578 ( 0.000 -0.161 -9.782) 9.783 2.117 ( -0.000 2.226 1.366) 2.612 2.152 ( 0.000 -0.153 -0.259) 0.301 2.174 ( -0.000 0.168 0.549) 0.574 2.203 ( 0.000 -0.144 1.160) 1.169 2.270 ( -0.000 1.080 -2.847) 3.045 2.314 ( 0.000 -0.426 1.475) 1.536 2.325 ( -0.000 0.343 -3.533) 3.549 2.455 ( -0.000 0.016 -3.596) 3.596 2.583 ( 0.000 -0.392 1.085) 1.154 2.598 ( 0.000 -0.350 2.257) 2.284 2.626 ( 0.000 -0.398 -1.016) 1.091 2.634 ( -0.000 0.294 0.224) 0.370 2.706 ( 0.000 -1.137 -1.290) 1.720 2.726 ( -0.000 0.134 0.918) 0.927 2.758 ( 0.000 -0.808 3.589) 3.679 2.797 ( -0.000 1.333 -1.981) 2.388 2.811 ( -0.000 0.418 -1.106) 1.182 2.828 ( -0.000 0.117 -1.785) 1.789 2.832 ( 0.000 -0.126 2.695) 2.698 2.844 ( 0.000 -0.017 -1.844) 1.844 2.864 ( 0.000 -0.326 0.287) 0.434 2.892 ( 0.000 -0.617 0.288) 0.681 2.916 ( -0.000 1.032 1.222) 1.600 2.954 ( -0.000 0.028 3.402) 3.403 2.955 ( 0.000 -0.367 -0.309) 0.480 2.964 ( 0.000 -0.061 1.062) 1.064 2.970 ( -0.000 0.931 -1.734) 1.968 2.997 ( 0.000 -1.242 -1.298) 1.796 3.046 ( 0.000 -0.444 -3.743) 3.770 3.060 ( -0.000 0.539 2.262) 2.326 3.094 ( 0.000 -0.975 0.991) 1.390 3.229 ( -0.000 0.638 2.146) 2.239 3.265 ( -0.000 0.376 0.155) 0.407 3.278 ( -0.000 0.740 -4.601) 4.660 3.294 ( 0.000 -0.746 -1.074) 1.307 3.323 ( 0.000 -1.062 0.276) 1.097 3.351 ( -0.000 0.455 0.860) 0.972 3.407 ( -0.000 0.989 -3.321) 3.466 3.416 ( -0.000 0.153 5.127) 5.130 3.481 ( 0.000 -1.101 -0.434) 1.184 3.484 ( 0.000 -0.242 3.489) 3.497 3.500 ( 0.000 -0.414 0.154) 0.442 3.592 ( -0.000 0.661 -1.186) 1.358 3.598 ( 0.000 -0.745 2.533) 2.640 3.636 ( 0.000 -0.303 -1.421) 1.453 3.708 ( -0.000 0.090 -2.265) 2.267 3.736 ( 0.000 -0.129 0.057) 0.141 3.818 ( 0.000 -0.219 -2.778) 2.786 3.836 ( 0.000 -0.757 3.902) 3.975 3.837 ( -0.000 0.277 2.640) 2.654 3.882 ( 0.000 -0.261 0.568) 0.625 3.956 ( -0.000 0.389 -0.890) 0.971 3.979 ( -0.000 0.182 -0.860) 0.879 4.056 ( -0.000 0.309 -4.484) 4.495 4.246 ( -0.000 0.069 0.029) 0.075 4.277 ( -0.000 0.223 -1.707) 1.722 4.399 ( 0.000 -0.335 0.351) 0.485 4.431 ( 0.000 -0.344 -0.506) 0.612 4.456 ( -0.000 0.481 -0.363) 0.602 4.488 ( 0.000 -0.176 -1.094) 1.108 4.566 ( 0.000 -0.006 -0.103) 0.104 4.574 ( 0.000 -0.124 -0.519) 0.534 4.589 ( -0.000 0.420 2.212) 2.251 4.687 ( 0.000 -0.021 0.541) 0.542 4.700 ( -0.000 0.449 0.874) 0.982 4.707 ( 0.000 -0.806 -2.383) 2.516 4.750 ( 0.000 -0.122 -1.289) 1.295 4.755 ( -0.000 0.453 -0.811) 0.929 4.836 ( -0.000 0.356 5.463) 5.474 5.019 ( 0.000 -0.152 -1.923) 1.929 5.123 ( 0.000 -0.854 2.648) 2.782 5.249 ( -0.000 1.313 -1.999) 2.392 5.284 ( -0.000 0.329 -0.125) 0.352 5.310 ( -0.000 0.108 -1.324) 1.328 5.342 ( 0.000 -0.317 1.084) 1.130 5.367 ( 0.000 -0.580 0.074) 0.584 5.464 ( 0.000 -0.218 0.610) 0.648 5.476 ( 0.000 -0.005 0.435) 0.435 5.489 ( 0.000 -0.214 -0.080) 0.228 5.492 ( -0.000 0.020 -0.368) 0.369 5.644 ( 0.000 -0.014 0.541) 0.541 5.669 ( -0.000 0.031 0.163) 0.166 5.683 ( 0.000 -0.006 -0.282) 0.282 5.685 ( -0.000 0.147 -1.194) 1.203 5.967 ( -0.000 0.088 1.253) 1.256 5.975 ( 0.000 -0.178 1.048) 1.063 5.990 ( 0.000 -1.487 2.176) 2.636 6.101 ( 0.000 -0.184 -2.007) 2.016 6.335 ( -0.000 0.005 0.280) 0.280 6.351 ( 0.000 -0.273 -0.273) 0.385 6.681 ( -0.000 0.519 0.211) 0.561 6.691 ( -0.000 1.324 0.050) 1.325 6.771 ( 0.000 -0.840 -0.022) 0.841 6.807 ( 0.000 -0.166 0.603) 0.625 6.818 ( -0.000 0.140 -0.611) 0.627 6.839 ( -0.000 0.215 -0.511) 0.555 6.843 ( 0.000 -0.332 0.996) 1.050 6.911 ( -0.000 0.941 -2.715) 2.873 7.025 ( 0.000 -0.349 2.466) 2.490 7.085 ( -0.000 1.178 0.527) 1.291 7.095 ( 0.000 -0.092 -0.468) 0.477 7.178 ( -0.000 2.473 -2.960) 3.857 7.218 ( -0.000 0.172 0.145) 0.225 7.245 ( 0.000 -0.204 0.091) 0.223 7.451 ( 0.000 -2.299 3.418) 4.119 7.512 ( 0.000 -2.226 0.499) 2.282 7.538 ( -0.000 0.368 -0.075) 0.376 7.609 ( -0.000 0.417 -2.441) 2.477 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 0.000 -9.663) 9.663 0.506 ( 0.000 0.000 9.663) 9.663 0.698 ( 0.000 0.000 -10.881) 10.881 0.698 ( 0.000 0.000 10.881) 10.881 0.917 ( 0.000 0.000 -13.275) 13.275 0.917 ( 0.000 0.000 13.275) 13.275 1.301 ( 0.000 0.000 -1.277) 1.277 1.301 ( 0.000 0.000 1.277) 1.277 1.324 ( 0.000 0.000 -4.658) 4.658 1.324 ( 0.000 0.000 4.658) 4.658 1.393 ( 0.000 0.000 -3.738) 3.738 1.393 ( 0.000 0.000 3.738) 3.738 2.083 ( 0.000 0.000 -3.273) 3.273 2.083 ( 0.000 0.000 3.273) 3.273 2.173 ( 0.000 0.000 -1.394) 1.394 2.173 ( 0.000 0.000 1.394) 1.394 2.236 ( 0.000 0.000 -1.822) 1.822 2.236 ( 0.000 0.000 1.822) 1.822 2.376 ( 0.000 0.000 -2.828) 2.828 2.376 ( 0.000 0.000 2.828) 2.828 2.608 ( 0.000 0.000 -0.217) 0.217 2.608 ( 0.000 0.000 0.217) 0.217 2.638 ( 0.000 0.000 -0.947) 0.947 2.638 ( 0.000 0.000 0.947) 0.947 2.727 ( 0.000 0.000 -0.438) 0.438 2.727 ( 0.000 0.000 0.438) 0.438 2.740 ( 0.000 0.000 -1.261) 1.261 2.740 ( 0.000 0.000 1.261) 1.261 2.839 ( 0.000 0.000 -1.242) 1.242 2.839 ( 0.000 0.000 1.242) 1.242 2.841 ( 0.000 0.000 -0.544) 0.544 2.841 ( 0.000 0.000 0.544) 0.544 2.886 ( 0.000 0.000 -1.601) 1.601 2.886 ( 0.000 0.000 1.601) 1.601 2.931 ( 0.000 0.000 -0.663) 0.663 2.931 ( 0.000 0.000 0.663) 0.663 2.976 ( 0.000 0.000 -2.686) 2.686 2.976 ( 0.000 0.000 2.686) 2.686 3.003 ( 0.000 0.000 -1.980) 1.980 3.003 ( 0.000 0.000 1.980) 1.980 3.105 ( 0.000 0.000 -0.867) 0.867 3.105 ( 0.000 0.000 0.867) 0.867 3.112 ( 0.000 0.000 -5.270) 5.270 3.112 ( 0.000 0.000 5.270) 5.270 3.239 ( 0.000 0.000 -1.520) 1.520 3.239 ( 0.000 0.000 1.520) 1.520 3.318 ( 0.000 0.000 -3.626) 3.626 3.318 ( 0.000 0.000 3.626) 3.626 3.359 ( 0.000 0.000 -1.281) 1.281 3.359 ( 0.000 0.000 1.281) 1.281 3.523 ( 0.000 0.000 -0.228) 0.228 3.523 ( 0.000 0.000 0.228) 0.228 3.525 ( 0.000 0.000 -0.553) 0.553 3.525 ( 0.000 0.000 0.553) 0.553 3.585 ( 0.000 0.000 -5.113) 5.113 3.585 ( 0.000 0.000 5.113) 5.113 3.703 ( 0.000 0.000 -1.765) 1.765 3.703 ( 0.000 0.000 1.765) 1.765 3.757 ( 0.000 0.000 -1.692) 1.692 3.757 ( 0.000 0.000 1.692) 1.692 3.887 ( 0.000 0.000 -2.505) 2.505 3.887 ( 0.000 0.000 2.505) 2.505 3.944 ( 0.000 0.000 -2.459) 2.459 3.944 ( 0.000 0.000 2.459) 2.459 3.945 ( 0.000 0.000 -0.513) 0.513 3.945 ( 0.000 0.000 0.513) 0.513 4.301 ( 0.000 0.000 -1.886) 1.886 4.301 ( 0.000 0.000 1.886) 1.886 4.412 ( 0.000 0.000 -0.738) 0.738 4.412 ( 0.000 0.000 0.738) 0.738 4.454 ( 0.000 0.000 -0.700) 0.700 4.454 ( 0.000 0.000 0.700) 0.700 4.554 ( 0.000 0.000 -0.798) 0.798 4.554 ( 0.000 0.000 0.798) 0.798 4.660 ( 0.000 0.000 -3.398) 3.398 4.660 ( 0.000 0.000 3.398) 3.398 4.700 ( 0.000 0.000 -1.472) 1.472 4.700 ( 0.000 0.000 1.472) 1.472 4.735 ( 0.000 0.000 -1.781) 1.781 4.735 ( 0.000 0.000 1.781) 1.781 4.939 ( 0.000 0.000 -5.145) 5.145 4.939 ( 0.000 0.000 5.145) 5.145 5.160 ( 0.000 0.000 -0.967) 0.967 5.160 ( 0.000 0.000 0.967) 0.967 5.284 ( 0.000 0.000 -1.033) 1.033 5.284 ( 0.000 0.000 1.033) 1.033 5.421 ( 0.000 0.000 -1.092) 1.092 5.421 ( 0.000 0.000 1.092) 1.092 5.483 ( 0.000 0.000 -0.256) 0.256 5.483 ( 0.000 0.000 0.256) 0.256 5.497 ( 0.000 0.000 -0.749) 0.749 5.497 ( 0.000 0.000 0.749) 0.749 5.652 ( 0.000 0.000 -0.060) 0.060 5.652 ( 0.000 0.000 0.060) 0.060 5.675 ( 0.000 0.000 -0.371) 0.371 5.675 ( 0.000 0.000 0.371) 0.371 5.994 ( 0.000 0.000 -0.373) 0.373 5.994 ( 0.000 0.000 0.373) 0.373 6.105 ( 0.000 0.000 -0.345) 0.345 6.105 ( 0.000 0.000 0.345) 0.345 6.348 ( 0.000 0.000 -0.322) 0.322 6.348 ( 0.000 0.000 0.322) 0.322 6.619 ( 0.000 0.000 -2.481) 2.481 6.619 ( 0.000 0.000 2.481) 2.481 6.759 ( 0.000 0.000 -1.526) 1.526 6.759 ( 0.000 0.000 1.526) 1.526 6.829 ( 0.000 0.000 -0.090) 0.090 6.829 ( 0.000 0.000 0.090) 0.090 6.858 ( 0.000 0.000 -1.970) 1.970 6.858 ( 0.000 0.000 1.970) 1.970 7.045 ( 0.000 0.000 -0.033) 0.033 7.045 ( 0.000 0.000 0.033) 0.033 7.097 ( 0.000 0.000 -1.055) 1.055 7.097 ( 0.000 0.000 1.055) 1.055 7.222 ( 0.000 0.000 -0.973) 0.973 7.222 ( 0.000 0.000 0.973) 0.973 7.566 ( 0.000 0.000 -3.728) 3.728 7.566 ( 0.000 0.000 3.728) 3.728 7.598 ( 0.000 0.000 -0.503) 0.503 7.598 ( 0.000 0.000 0.503) 0.503 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 4.189 -0.519 -8.502) 9.492 0.547 ( 4.189 -0.519 8.502) 9.492 0.729 ( 1.503 -2.970 -11.775) 12.237 0.729 ( 1.503 -2.970 11.775) 12.237 0.999 ( 7.323 -2.548 -7.779) 10.984 0.999 ( 7.323 -2.548 7.779) 10.984 1.196 ( -8.423 1.996 -5.829) 10.436 1.196 ( -8.423 1.996 5.829) 10.436 1.321 ( -0.167 0.628 -5.914) 5.950 1.321 ( -0.167 0.628 5.914) 5.950 1.416 ( 0.914 0.760 -1.291) 1.755 1.416 ( 0.914 0.760 1.291) 1.755 2.073 ( -1.534 -0.510 -2.583) 3.047 2.073 ( -1.534 -0.510 2.583) 3.047 2.184 ( 0.864 -0.348 -1.341) 1.633 2.184 ( 0.864 -0.348 1.341) 1.633 2.246 ( 1.435 -0.114 -1.899) 2.383 2.246 ( 1.435 -0.114 1.899) 2.383 2.374 ( -0.726 -0.014 -2.735) 2.829 2.374 ( -0.726 -0.014 2.735) 2.829 2.595 ( -1.465 0.107 -0.336) 1.507 2.595 ( -1.465 0.107 0.336) 1.507 2.651 ( 1.583 -0.005 -0.649) 1.711 2.651 ( 1.583 -0.005 0.649) 1.711 2.724 ( 0.593 0.511 -0.994) 1.265 2.724 ( 0.593 0.511 0.994) 1.265 2.749 ( 0.128 -0.809 -1.449) 1.664 2.749 ( 0.128 -0.809 1.449) 1.664 2.827 ( -0.578 -0.099 -1.454) 1.567 2.827 ( -0.578 -0.099 1.454) 1.567 2.858 ( 1.452 0.261 -0.951) 1.755 2.858 ( 1.452 0.261 0.951) 1.755 2.884 ( 0.178 0.207 -0.936) 0.975 2.884 ( 0.178 0.207 0.936) 0.975 2.920 ( -1.132 0.419 -1.682) 2.070 2.920 ( -1.132 0.419 1.682) 2.070 2.985 ( 1.425 0.525 -1.829) 2.377 2.985 ( 1.425 0.525 1.829) 2.377 3.002 ( -0.088 -0.194 -1.727) 1.740 3.002 ( -0.088 -0.194 1.727) 1.740 3.092 ( -1.531 0.250 -1.347) 2.054 3.092 ( -1.531 0.250 1.347) 2.054 3.129 ( 1.446 -0.504 -4.834) 5.071 3.129 ( 1.446 -0.504 4.834) 5.071 3.243 ( -0.117 -0.975 -1.974) 2.205 3.243 ( -0.117 -0.975 1.974) 2.205 3.308 ( -0.971 0.442 -3.255) 3.425 3.308 ( -0.971 0.442 3.255) 3.425 3.368 ( 1.382 0.104 -1.075) 1.754 3.368 ( 1.382 0.104 1.075) 1.754 3.468 ( -3.764 0.242 -1.252) 3.975 3.468 ( -3.764 0.242 1.252) 3.975 3.558 ( 1.056 -0.158 -0.830) 1.353 3.558 ( 1.056 -0.158 0.830) 1.353 3.598 ( 1.607 0.160 -2.835) 3.263 3.598 ( 1.607 0.160 2.835) 3.263 3.681 ( -1.564 0.712 -1.692) 2.412 3.681 ( -1.564 0.712 1.692) 2.412 3.763 ( 0.537 0.246 -2.321) 2.395 3.763 ( 0.537 0.246 2.321) 2.395 3.880 ( -3.256 -0.391 -1.847) 3.763 3.880 ( -3.256 -0.391 1.847) 3.763 3.891 ( -0.658 0.001 -0.635) 0.915 3.891 ( -0.658 0.001 0.635) 0.915 3.996 ( 2.811 0.177 -2.315) 3.645 3.996 ( 2.811 0.177 2.315) 3.645 4.285 ( 0.241 1.855 -1.663) 2.503 4.285 ( 0.241 1.855 1.663) 2.503 4.424 ( -0.184 -0.669 -0.404) 0.803 4.424 ( -0.184 -0.669 0.404) 0.803 4.452 ( 0.985 0.287 -0.523) 1.151 4.452 ( 0.985 0.287 0.523) 1.151 4.560 ( -0.058 -0.711 -0.464) 0.850 4.560 ( -0.058 -0.711 0.464) 0.850 4.634 ( -2.815 0.033 -3.307) 4.343 4.634 ( -2.815 0.033 3.307) 4.343 4.694 ( -1.008 -0.197 -1.820) 2.090 4.694 ( -1.008 -0.197 1.820) 2.090 4.752 ( 1.657 -0.203 -1.211) 2.062 4.752 ( 1.657 -0.203 1.211) 2.062 4.951 ( 1.439 0.038 -4.014) 4.264 4.951 ( 1.439 0.038 4.014) 4.264 5.165 ( 0.407 -0.268 -0.818) 0.952 5.165 ( 0.407 -0.268 0.818) 0.952 5.287 ( 0.332 -0.010 -0.625) 0.708 5.287 ( 0.332 -0.010 0.625) 0.708 5.406 ( -0.592 1.105 -0.623) 1.400 5.406 ( -0.592 1.105 0.623) 1.400 5.479 ( -0.426 0.119 -0.263) 0.514 5.479 ( -0.426 0.119 0.263) 0.514 5.497 ( 0.193 0.171 -0.496) 0.559 5.497 ( 0.193 0.171 0.496) 0.559 5.653 ( -0.074 -0.142 -0.398) 0.429 5.653 ( -0.074 -0.142 0.398) 0.429 5.675 ( 0.033 -0.006 -0.316) 0.317 5.675 ( 0.033 -0.006 0.316) 0.317 5.988 ( -0.466 0.392 -0.341) 0.698 5.988 ( -0.466 0.392 0.341) 0.698 6.098 ( -0.296 0.326 -0.270) 0.517 6.098 ( -0.296 0.326 0.270) 0.517 6.347 ( -0.111 -0.051 -0.087) 0.150 6.347 ( -0.111 -0.051 0.087) 0.150 6.626 ( 0.188 -0.240 -2.095) 2.117 6.626 ( 0.188 -0.240 2.095) 2.117 6.780 ( 0.806 -1.485 -0.857) 1.895 6.780 ( 0.806 -1.485 0.857) 1.895 6.826 ( 0.197 -0.104 -0.674) 0.710 6.826 ( 0.197 -0.104 0.674) 0.710 6.858 ( 0.241 0.601 -1.358) 1.505 6.858 ( 0.241 0.601 1.358) 1.505 7.038 ( -0.968 -0.537 -0.201) 1.125 7.038 ( -0.968 -0.537 0.201) 1.125 7.120 ( 2.675 0.095 -0.674) 2.761 7.120 ( 2.675 0.095 0.674) 2.761 7.219 ( -1.101 -0.516 -0.654) 1.381 7.219 ( -1.101 -0.516 0.654) 1.381 7.544 ( -1.916 0.962 -2.130) 3.022 7.544 ( -1.916 0.962 2.130) 3.022 7.596 ( 0.547 0.460 -0.687) 0.992 7.596 ( 0.547 0.460 0.687) 0.992 ======================= Grid point 54 (21/27) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 2.357 -0.184 -3.708) 4.398 0.605 ( 2.357 -0.184 3.708) 4.398 0.821 ( 3.680 -2.920 -6.012) 7.630 0.821 ( 3.680 -2.920 6.012) 7.630 1.044 ( -6.568 1.711 -2.036) 7.086 1.044 ( -6.568 1.711 2.036) 7.086 1.155 ( 7.297 -1.736 -0.600) 7.525 1.155 ( 7.297 -1.736 0.600) 7.525 1.294 ( -2.635 0.628 -1.060) 2.908 1.294 ( -2.635 0.628 1.060) 2.908 1.390 ( -1.251 1.034 -0.701) 1.768 1.390 ( -1.251 1.034 0.701) 1.768 2.062 ( -0.734 -0.346 -0.970) 1.264 2.062 ( -0.734 -0.346 0.970) 1.264 2.200 ( 0.486 -0.247 -0.588) 0.802 2.200 ( 0.486 -0.247 0.588) 0.802 2.278 ( 2.174 -0.129 -1.574) 2.687 2.278 ( 2.174 -0.129 1.574) 2.687 2.351 ( -1.891 0.120 -2.024) 2.772 2.351 ( -1.891 0.120 2.024) 2.772 2.575 ( -0.778 0.130 -0.212) 0.817 2.575 ( -0.778 0.130 0.212) 0.817 2.670 ( 0.660 -0.045 -0.686) 0.953 2.670 ( 0.660 -0.045 0.686) 0.953 2.731 ( 0.665 0.141 -0.843) 1.083 2.731 ( 0.665 0.141 0.843) 1.083 2.767 ( 1.063 -0.660 -1.572) 2.010 2.767 ( 1.063 -0.660 1.572) 2.010 2.816 ( -1.193 0.230 -0.815) 1.463 2.816 ( -1.193 0.230 0.815) 1.463 2.864 ( 0.256 0.271 -0.911) 0.984 2.864 ( 0.256 0.271 0.911) 0.984 2.892 ( -0.355 0.516 -0.631) 0.889 2.892 ( -0.355 0.516 0.631) 0.889 2.908 ( 1.463 -0.662 -1.641) 2.296 2.908 ( 1.463 -0.662 1.641) 2.296 2.981 ( -0.832 0.512 -1.483) 1.776 2.981 ( -0.832 0.512 1.483) 1.776 3.016 ( 1.993 0.004 -0.971) 2.217 3.016 ( 1.993 0.004 0.971) 2.217 3.055 ( -2.753 0.361 -1.718) 3.265 3.055 ( -2.753 0.361 1.718) 3.265 3.154 ( 0.705 -0.317 -2.136) 2.272 3.154 ( 0.705 -0.317 2.136) 2.272 3.264 ( 0.453 -1.135 -1.411) 1.867 3.264 ( 0.453 -1.135 1.411) 1.867 3.286 ( -0.454 0.816 -1.915) 2.131 3.286 ( -0.454 0.816 1.915) 2.131 3.388 ( 1.298 0.141 -0.754) 1.508 3.388 ( 1.298 0.141 0.754) 1.508 3.421 ( -2.160 0.040 -0.084) 2.162 3.421 ( -2.160 0.040 0.084) 2.162 3.570 ( 0.362 -0.345 -1.066) 1.178 3.570 ( 0.362 -0.345 1.066) 1.178 3.606 ( -0.005 0.477 -1.496) 1.570 3.606 ( -0.005 0.477 1.496) 1.570 3.657 ( -0.469 0.206 -1.888) 1.956 3.657 ( -0.469 0.206 1.888) 1.956 3.759 ( -0.193 0.302 -1.198) 1.250 3.759 ( -0.193 0.302 1.198) 1.250 3.852 ( -1.234 -0.478 -0.966) 1.638 3.852 ( -1.234 -0.478 0.966) 1.638 3.891 ( 0.118 0.018 -0.548) 0.561 3.891 ( 0.118 0.018 0.548) 0.561 4.019 ( 0.947 0.152 -1.043) 1.417 4.019 ( 0.947 0.152 1.043) 1.417 4.265 ( 0.154 0.922 -0.680) 1.156 4.265 ( 0.154 0.922 0.680) 1.156 4.418 ( -0.222 0.336 -0.336) 0.524 4.418 ( -0.222 0.336 0.336) 0.524 4.476 ( 1.083 -0.435 -0.674) 1.348 4.476 ( 1.083 -0.435 0.674) 1.348 4.570 ( 0.365 -0.369 -1.029) 1.152 4.570 ( 0.365 -0.369 1.029) 1.152 4.595 ( -2.233 0.040 -2.771) 3.560 4.595 ( -2.233 0.040 2.771) 3.560 4.684 ( -0.533 -0.125 -0.827) 0.992 4.684 ( -0.533 -0.125 0.827) 0.992 4.775 ( 0.785 -0.159 -0.414) 0.901 4.775 ( 0.785 -0.159 0.414) 0.901 4.968 ( 0.774 0.068 -1.474) 1.666 4.968 ( 0.774 0.068 1.474) 1.666 5.175 ( 0.299 -0.203 -0.322) 0.484 5.175 ( 0.299 -0.203 0.322) 0.484 5.290 ( 0.080 0.060 -0.145) 0.176 5.290 ( 0.080 0.060 0.145) 0.176 5.385 ( -0.294 0.546 -0.184) 0.647 5.385 ( -0.294 0.546 0.184) 0.647 5.472 ( -0.216 0.094 -0.103) 0.257 5.472 ( -0.216 0.094 0.103) 0.257 5.497 ( 0.082 0.081 -0.162) 0.199 5.497 ( 0.082 0.081 0.162) 0.199 5.654 ( -0.023 -0.099 -0.194) 0.219 5.654 ( -0.023 -0.099 0.194) 0.219 5.676 ( 0.009 0.004 -0.140) 0.141 5.676 ( 0.009 0.004 0.140) 0.141 5.973 ( -0.403 0.373 -0.129) 0.563 5.973 ( -0.403 0.373 0.129) 0.563 6.092 ( -0.069 0.086 -0.174) 0.206 6.092 ( -0.069 0.086 0.174) 0.206 6.348 ( -0.038 -0.116 -0.138) 0.184 6.348 ( -0.038 -0.116 0.138) 0.184 6.627 ( -0.111 -0.003 -0.849) 0.857 6.627 ( -0.111 -0.003 0.849) 0.857 6.804 ( 0.048 -0.864 -0.387) 0.948 6.804 ( 0.048 -0.864 0.387) 0.948 6.840 ( 0.757 0.616 -1.081) 1.457 6.840 ( 0.757 0.616 1.081) 1.457 6.849 ( -0.064 -0.211 -0.249) 0.333 6.849 ( -0.064 -0.211 0.249) 0.333 7.040 ( -0.012 -0.445 -0.123) 0.462 7.040 ( -0.012 -0.445 0.123) 0.462 7.158 ( 2.220 -0.191 -0.153) 2.234 7.158 ( 2.220 -0.191 0.153) 2.234 7.205 ( -1.539 -0.190 -0.395) 1.600 7.205 ( -1.539 -0.190 0.395) 1.600 7.502 ( -1.232 0.845 -0.686) 1.644 7.502 ( -1.232 0.845 0.686) 1.644 7.598 ( 0.246 0.125 -0.509) 0.579 7.598 ( 0.246 0.125 0.509) 0.579 ======================= Grid point 62 (22/27) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 4.646 0.000 -5.728) 7.375 0.619 ( 4.646 0.000 5.728) 7.375 0.762 ( 6.289 0.000 -8.901) 10.898 0.762 ( 6.289 0.000 8.901) 10.898 1.052 ( -3.289 -0.000 -3.876) 5.083 1.052 ( -3.289 -0.000 3.876) 5.083 1.139 ( 4.219 0.000 -1.782) 4.580 1.139 ( 4.219 0.000 1.782) 4.580 1.305 ( -2.700 -0.000 -1.564) 3.121 1.305 ( -2.700 -0.000 1.564) 3.121 1.407 ( -2.854 -0.000 -1.815) 3.382 1.407 ( -2.854 -0.000 1.815) 3.382 2.059 ( 0.429 0.000 -1.765) 1.816 2.059 ( 0.429 0.000 1.765) 1.816 2.198 ( 1.408 0.000 -0.186) 1.420 2.198 ( 1.408 0.000 0.186) 1.420 2.275 ( 2.084 0.000 -1.268) 2.439 2.275 ( 2.084 0.000 1.268) 2.439 2.351 ( -2.190 -0.000 -2.149) 3.069 2.351 ( -2.190 -0.000 2.149) 3.069 2.579 ( -0.802 -0.000 -0.683) 1.053 2.579 ( -0.802 -0.000 0.683) 1.053 2.670 ( 0.882 0.000 -1.180) 1.473 2.670 ( 0.882 0.000 1.180) 1.473 2.735 ( -0.508 -0.000 -0.724) 0.885 2.735 ( -0.508 -0.000 0.724) 0.885 2.751 ( 1.930 0.000 -2.055) 2.819 2.751 ( 1.930 0.000 2.055) 2.819 2.818 ( -0.450 -0.000 -1.972) 2.023 2.818 ( -0.450 -0.000 1.972) 2.023 2.874 ( -0.339 -0.000 -1.543) 1.580 2.874 ( -0.339 -0.000 1.543) 1.580 2.893 ( 1.511 0.000 -1.438) 2.085 2.893 ( 1.511 0.000 1.438) 2.085 2.905 ( -1.467 -0.000 -1.567) 2.147 2.905 ( -1.467 -0.000 1.567) 2.147 2.989 ( -0.858 -0.000 -0.089) 0.862 2.989 ( -0.858 -0.000 0.089) 0.862 3.019 ( 2.145 0.000 -0.438) 2.189 3.019 ( 2.145 0.000 0.438) 2.189 3.063 ( -2.673 -0.000 -1.140) 2.906 3.063 ( -2.673 -0.000 1.140) 2.906 3.144 ( 0.989 0.000 -2.921) 3.084 3.144 ( 0.989 0.000 2.921) 3.084 3.239 ( 0.665 0.000 -0.875) 1.099 3.239 ( 0.665 0.000 0.875) 1.099 3.301 ( -0.568 -0.000 -3.534) 3.580 3.301 ( -0.568 -0.000 3.534) 3.580 3.387 ( 0.675 0.000 -0.352) 0.762 3.387 ( 0.675 0.000 0.352) 0.762 3.430 ( -1.340 -0.000 -1.017) 1.683 3.430 ( -1.340 -0.000 1.017) 1.683 3.562 ( 0.098 0.000 -0.681) 0.688 3.562 ( 0.098 0.000 0.681) 0.688 3.612 ( -0.214 -0.000 -1.214) 1.233 3.612 ( -0.214 -0.000 1.214) 1.233 3.660 ( -1.588 -0.000 -1.379) 2.103 3.660 ( -1.588 -0.000 1.379) 2.103 3.765 ( -1.199 -0.000 -1.142) 1.656 3.765 ( -1.199 -0.000 1.142) 1.656 3.842 ( -0.052 -0.000 -0.680) 0.682 3.842 ( -0.052 -0.000 0.680) 0.682 3.892 ( 0.151 0.000 -1.103) 1.114 3.892 ( 0.151 0.000 1.103) 1.114 4.023 ( 0.690 0.000 -1.517) 1.667 4.023 ( 0.690 0.000 1.517) 1.667 4.299 ( -0.570 -0.000 -0.374) 0.681 4.299 ( -0.570 -0.000 0.374) 0.681 4.423 ( 0.473 0.000 -0.586) 0.753 4.423 ( 0.473 0.000 0.586) 0.753 4.464 ( 0.434 0.000 -0.464) 0.635 4.464 ( 0.434 0.000 0.464) 0.635 4.559 ( 1.021 0.000 -0.983) 1.417 4.559 ( 1.021 0.000 0.983) 1.417 4.594 ( -2.468 -0.000 -2.947) 3.844 4.594 ( -2.468 -0.000 2.947) 3.844 4.678 ( -0.888 -0.000 -1.471) 1.718 4.678 ( -0.888 -0.000 1.471) 1.718 4.770 ( 0.937 0.000 -0.575) 1.100 4.770 ( 0.937 0.000 0.575) 1.100 4.972 ( 0.987 0.000 -1.620) 1.897 4.972 ( 0.987 0.000 1.620) 1.897 5.172 ( 0.769 0.000 -1.902) 2.051 5.172 ( 0.769 0.000 1.902) 2.051 5.292 ( 0.156 0.000 -0.039) 0.161 5.292 ( 0.156 0.000 0.039) 0.161 5.399 ( -1.341 -0.000 -0.681) 1.504 5.399 ( -1.341 -0.000 0.681) 1.504 5.474 ( -0.259 -0.000 -0.051) 0.264 5.474 ( -0.259 -0.000 0.051) 0.264 5.499 ( -0.112 -0.000 -0.277) 0.299 5.499 ( -0.112 -0.000 0.277) 0.299 5.652 ( 0.107 0.000 -0.406) 0.420 5.652 ( 0.107 0.000 0.406) 0.420 5.676 ( 0.020 0.000 -0.173) 0.174 5.676 ( 0.020 0.000 0.173) 0.174 5.987 ( -0.275 -0.000 -0.329) 0.428 5.987 ( -0.275 -0.000 0.329) 0.428 6.085 ( -1.292 -0.000 -1.260) 1.805 6.085 ( -1.292 -0.000 1.260) 1.805 6.344 ( -0.207 -0.000 -0.170) 0.268 6.344 ( -0.207 -0.000 0.170) 0.268 6.638 ( 1.118 0.000 -2.183) 2.453 6.638 ( 1.118 0.000 2.183) 2.453 6.779 ( 0.733 0.000 -1.551) 1.715 6.779 ( 0.733 0.000 1.551) 1.715 6.837 ( 1.336 0.000 -0.776) 1.545 6.837 ( 1.336 0.000 0.776) 1.545 6.861 ( -0.511 -0.000 -0.955) 1.083 6.861 ( -0.511 -0.000 0.955) 1.083 7.029 ( 0.454 0.000 -0.149) 0.478 7.029 ( 0.454 0.000 0.149) 0.478 7.153 ( 1.302 0.000 -0.288) 1.334 7.153 ( 1.302 0.000 0.288) 1.334 7.200 ( -0.547 -0.000 -0.211) 0.586 7.200 ( -0.547 -0.000 0.211) 0.586 7.527 ( -1.722 -0.000 -0.917) 1.951 7.527 ( -1.722 -0.000 0.917) 1.951 7.596 ( -0.690 -0.000 -0.143) 0.704 7.596 ( -0.690 -0.000 0.143) 0.704 ======================= Grid point 64 (23/27) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 0.789 1.651 -0.091) 1.832 0.646 ( 0.789 1.651 0.091) 1.832 0.869 ( 5.095 0.060 -0.869) 5.169 0.869 ( 5.095 0.060 0.869) 5.169 0.992 ( -0.884 -0.891 -0.247) 1.279 0.992 ( -0.884 -0.891 0.247) 1.279 1.198 ( -2.153 0.655 -1.757) 2.856 1.198 ( -2.153 0.655 1.757) 2.856 1.279 ( 2.055 -0.292 -1.590) 2.614 1.279 ( 2.055 -0.292 1.590) 2.614 1.362 ( -2.634 -0.518 -1.446) 3.049 1.362 ( -2.634 -0.518 1.446) 3.049 2.079 ( 2.519 0.538 -0.312) 2.594 2.079 ( 2.519 0.538 0.312) 2.594 2.214 ( 0.919 0.495 -1.003) 1.448 2.214 ( 0.919 0.495 1.003) 1.448 2.279 ( -2.100 -0.041 -1.962) 2.874 2.279 ( -2.100 -0.041 1.962) 2.874 2.341 ( 1.268 -0.384 -1.771) 2.212 2.341 ( 1.268 -0.384 1.771) 2.212 2.576 ( 0.575 0.117 -0.465) 0.749 2.576 ( 0.575 0.117 0.465) 0.749 2.672 ( -0.459 0.093 -0.659) 0.808 2.672 ( -0.459 0.093 0.659) 0.808 2.725 ( -1.099 -0.267 -1.800) 2.125 2.725 ( -1.099 -0.267 1.800) 2.125 2.776 ( 0.468 0.006 -1.071) 1.169 2.776 ( 0.468 0.006 1.071) 1.169 2.816 ( 0.779 0.155 -0.978) 1.260 2.816 ( 0.779 0.155 0.978) 1.260 2.863 ( -0.833 0.181 -0.748) 1.134 2.863 ( -0.833 0.181 0.748) 1.134 2.885 ( -0.549 0.026 -0.883) 1.040 2.885 ( -0.549 0.026 0.883) 1.040 2.911 ( -0.316 -0.438 -1.579) 1.669 2.911 ( -0.316 -0.438 1.579) 1.669 2.978 ( -0.337 0.219 -0.150) 0.429 2.978 ( -0.337 0.219 0.150) 0.429 3.020 ( -2.712 0.196 -1.413) 3.065 3.020 ( -2.712 0.196 1.413) 3.065 3.051 ( 2.521 0.067 -0.882) 2.672 3.051 ( 2.521 0.067 0.882) 2.672 3.153 ( -0.157 -0.219 -0.578) 0.638 3.153 ( -0.157 -0.219 0.578) 0.638 3.255 ( 0.492 -0.841 -1.044) 1.428 3.255 ( 0.492 -0.841 1.044) 1.428 3.292 ( -0.093 0.500 -1.141) 1.249 3.292 ( -0.093 0.500 1.141) 1.249 3.380 ( -1.101 -0.157 -1.283) 1.698 3.380 ( -1.101 -0.157 1.283) 1.698 3.435 ( 1.967 0.584 -0.635) 2.148 3.435 ( 1.967 0.584 0.635) 2.148 3.566 ( 0.040 -0.483 -0.122) 0.499 3.566 ( 0.040 -0.483 0.122) 0.499 3.596 ( -1.733 -0.036 -1.548) 2.324 3.596 ( -1.733 -0.036 1.548) 2.324 3.649 ( -0.215 -0.319 -2.902) 2.928 3.649 ( -0.215 -0.319 2.902) 2.928 3.750 ( -0.547 -0.228 -1.336) 1.461 3.750 ( -0.547 -0.228 1.336) 1.461 3.862 ( 2.218 0.167 -2.854) 3.619 3.862 ( 2.218 0.167 2.854) 3.619 3.893 ( 0.023 0.091 -0.181) 0.204 3.893 ( 0.023 0.091 0.181) 0.204 4.017 ( -1.337 -0.008 -0.341) 1.380 4.017 ( -1.337 -0.008 0.341) 1.380 4.275 ( -1.063 1.059 -0.507) 1.584 4.275 ( -1.063 1.059 0.507) 1.584 4.421 ( -0.195 0.438 -0.782) 0.917 4.421 ( -0.195 0.438 0.782) 0.917 4.470 ( -0.438 -0.651 -0.778) 1.105 4.470 ( -0.438 -0.651 0.778) 1.105 4.570 ( -0.435 -0.083 -1.605) 1.665 4.570 ( -0.435 -0.083 1.605) 1.665 4.590 ( 2.410 -0.259 -2.406) 3.416 4.590 ( 2.410 -0.259 2.406) 3.416 4.675 ( 0.095 -0.514 -0.345) 0.626 4.675 ( 0.095 -0.514 0.345) 0.626 4.775 ( -0.496 -0.062 -0.257) 0.562 4.775 ( -0.496 -0.062 0.257) 0.562 4.973 ( -0.587 0.240 -1.205) 1.362 4.973 ( -0.587 0.240 1.205) 1.362 5.182 ( 0.580 0.167 -2.302) 2.380 5.182 ( 0.580 0.167 2.302) 2.380 5.291 ( -0.125 0.083 -0.371) 0.401 5.291 ( -0.125 0.083 0.371) 0.401 5.379 ( -1.009 0.066 -0.443) 1.104 5.379 ( -1.009 0.066 0.443) 1.104 5.472 ( 0.088 0.088 -0.347) 0.369 5.472 ( 0.088 0.088 0.347) 0.369 5.496 ( -0.319 -0.022 -0.067) 0.327 5.496 ( -0.319 -0.022 0.067) 0.327 5.655 ( 0.250 -0.023 -0.668) 0.714 5.655 ( 0.250 -0.023 0.668) 0.714 5.676 ( -0.016 0.005 -0.041) 0.044 5.676 ( -0.016 0.005 0.041) 0.044 5.980 ( 0.082 0.568 -0.327) 0.661 5.980 ( 0.082 0.568 0.327) 0.661 6.073 ( -1.298 -0.850 -1.825) 2.396 6.073 ( -1.298 -0.850 1.825) 2.396 6.344 ( -0.080 -0.265 -0.213) 0.349 6.344 ( -0.080 -0.265 0.213) 0.349 6.649 ( 1.533 0.984 -1.233) 2.200 6.649 ( 1.533 0.984 1.233) 2.200 6.793 ( 0.241 -0.761 -1.233) 1.469 6.793 ( 0.241 -0.761 1.233) 1.469 6.841 ( -0.988 0.172 -0.272) 1.039 6.841 ( -0.988 0.172 0.272) 1.039 6.860 ( 0.892 0.369 -1.085) 1.452 6.860 ( 0.892 0.369 1.085) 1.452 7.046 ( 1.393 0.009 -0.642) 1.534 7.046 ( 1.393 0.009 0.642) 1.534 7.152 ( -1.666 -0.528 -2.071) 2.710 7.152 ( -1.666 -0.528 2.071) 2.710 7.207 ( 1.334 0.083 -0.258) 1.361 7.207 ( 1.334 0.083 0.258) 1.361 7.503 ( -0.308 0.622 -1.398) 1.561 7.503 ( -0.308 0.622 1.398) 1.561 7.585 ( -1.340 -0.569 -0.874) 1.698 7.585 ( -1.340 -0.569 0.874) 1.698 ======================= Grid point 66 (24/27) ======================= q-point: (-0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -1.298 2.944 -4.830) 5.803 0.603 ( -1.298 2.944 4.830) 5.803 0.848 ( -0.552 3.697 -7.512) 8.391 0.848 ( -0.552 3.697 7.512) 8.391 1.058 ( -1.986 -1.025 -3.869) 4.468 1.058 ( -1.986 -1.025 3.869) 4.468 1.143 ( 3.916 0.480 -4.788) 6.204 1.143 ( 3.916 0.480 4.788) 6.204 1.291 ( -1.787 -0.896 -3.443) 3.981 1.291 ( -1.787 -0.896 3.443) 3.981 1.376 ( 0.429 -1.669 -2.173) 2.773 1.376 ( 0.429 -1.669 2.173) 2.773 2.103 ( 2.338 1.300 -1.233) 2.946 2.103 ( 2.338 1.300 1.233) 2.946 2.205 ( -0.671 0.914 -2.070) 2.360 2.205 ( -0.671 0.914 2.070) 2.360 2.250 ( -1.076 0.076 -2.856) 3.053 2.250 ( -1.076 0.076 2.856) 3.053 2.369 ( 0.982 -0.380 -3.051) 3.228 2.369 ( 0.982 -0.380 3.051) 3.228 2.591 ( 1.519 -0.086 -0.371) 1.566 2.591 ( 1.519 -0.086 0.371) 1.566 2.653 ( -1.845 0.127 -0.327) 1.878 2.653 ( -1.845 0.127 0.327) 1.878 2.716 ( -0.564 -0.178 -1.758) 1.854 2.716 ( -0.564 -0.178 1.758) 1.854 2.769 ( -0.123 0.489 -1.735) 1.807 2.769 ( -0.123 0.489 1.735) 1.807 2.825 ( -0.260 -0.081 -0.613) 0.670 2.825 ( -0.260 -0.081 0.613) 0.670 2.854 ( 0.018 -0.119 -2.842) 2.844 2.854 ( 0.018 -0.119 2.842) 2.844 2.876 ( -0.956 0.058 -0.828) 1.266 2.876 ( -0.956 0.058 0.828) 1.266 2.916 ( 1.222 -0.053 -2.488) 2.772 2.916 ( 1.222 -0.053 2.488) 2.772 2.967 ( -1.614 -0.451 -1.825) 2.478 2.967 ( -1.614 -0.451 1.825) 2.478 2.998 ( -0.601 -0.462 -0.662) 1.007 2.998 ( -0.601 -0.462 0.662) 1.007 3.084 ( 1.731 -0.129 -1.630) 2.382 3.084 ( 1.731 -0.129 1.630) 2.382 3.143 ( -1.104 0.227 -5.121) 5.244 3.143 ( -1.104 0.227 5.121) 5.244 3.268 ( -0.284 -0.093 -1.447) 1.478 3.268 ( -0.284 -0.093 1.447) 1.478 3.295 ( 1.832 0.140 -1.813) 2.582 3.295 ( 1.832 0.140 1.813) 2.582 3.364 ( -1.606 -0.114 -0.584) 1.712 3.364 ( -1.606 -0.114 0.584) 1.712 3.465 ( 3.095 0.077 -1.280) 3.350 3.465 ( 3.095 0.077 1.280) 3.350 3.563 ( -1.742 0.075 -1.832) 2.529 3.563 ( -1.742 0.075 1.832) 2.529 3.581 ( -0.861 -0.900 -3.236) 3.467 3.581 ( -0.861 -0.900 3.236) 3.467 3.658 ( 0.507 -0.556 -2.586) 2.693 3.658 ( 0.507 -0.556 2.586) 2.693 3.755 ( 0.265 -0.325 -2.044) 2.087 3.755 ( 0.265 -0.325 2.044) 2.087 3.888 ( 0.385 0.152 -2.033) 2.075 3.888 ( 0.385 0.152 2.033) 2.075 3.898 ( 2.590 0.304 -1.333) 2.929 3.898 ( 2.590 0.304 1.333) 2.929 3.989 ( -2.579 -0.139 -1.551) 3.013 3.989 ( -2.579 -0.139 1.551) 3.013 4.251 ( -0.839 0.090 -0.589) 1.029 4.251 ( -0.839 0.090 0.589) 1.029 4.416 ( -0.064 -0.177 -0.741) 0.764 4.416 ( -0.064 -0.177 0.741) 0.764 4.465 ( -0.687 0.212 -1.178) 1.381 4.465 ( -0.687 0.212 1.178) 1.381 4.572 ( 0.077 -0.135 -0.367) 0.398 4.572 ( 0.077 -0.135 0.367) 0.398 4.631 ( 2.504 -0.183 -3.240) 4.099 4.631 ( 2.504 -0.183 3.240) 4.099 4.695 ( 1.464 -0.380 -1.154) 1.902 4.695 ( 1.464 -0.380 1.154) 1.902 4.756 ( -1.952 0.056 -1.036) 2.211 4.756 ( -1.952 0.056 1.036) 2.211 4.954 ( -1.176 0.257 -3.712) 3.902 4.954 ( -1.176 0.257 3.712) 3.902 5.180 ( 0.043 0.632 -1.869) 1.974 5.180 ( 0.043 0.632 1.869) 1.974 5.288 ( -0.113 0.042 -0.588) 0.600 5.288 ( -0.113 0.042 0.588) 0.600 5.373 ( -0.343 -0.672 -0.483) 0.896 5.373 ( -0.343 -0.672 0.483) 0.896 5.475 ( 0.402 -0.034 -0.485) 0.631 5.475 ( 0.402 -0.034 0.485) 0.631 5.491 ( -0.415 -0.141 -0.323) 0.545 5.491 ( -0.415 -0.141 0.323) 0.545 5.658 ( 0.169 0.114 -0.759) 0.786 5.658 ( 0.169 0.114 0.759) 0.786 5.675 ( -0.018 -0.002 -0.284) 0.285 5.675 ( -0.018 -0.002 0.284) 0.285 5.980 ( 0.621 0.068 -0.257) 0.675 5.980 ( 0.621 0.068 0.257) 0.675 6.072 ( -0.940 -1.222 -1.757) 2.337 6.072 ( -0.940 -1.222 1.757) 2.337 6.348 ( 0.015 -0.208 -0.384) 0.437 6.348 ( 0.015 -0.208 0.384) 0.437 6.653 ( 1.465 1.430 -0.201) 2.057 6.653 ( 1.465 1.430 0.201) 2.057 6.804 ( -0.534 -0.670 -0.808) 1.177 6.804 ( -0.534 -0.670 0.808) 1.177 6.827 ( -0.354 0.097 -0.660) 0.756 6.827 ( -0.354 0.097 0.660) 0.756 6.855 ( -0.124 0.863 -0.778) 1.168 6.855 ( -0.124 0.863 0.778) 1.168 7.059 ( 1.413 0.725 -1.011) 1.882 7.059 ( 1.413 0.725 1.011) 1.882 7.122 ( -2.678 0.212 -1.532) 3.092 7.122 ( -2.678 0.212 1.532) 3.092 7.228 ( 1.176 -0.140 -0.962) 1.526 7.228 ( 1.176 -0.140 0.962) 1.526 7.514 ( 1.828 -0.608 -1.678) 2.555 7.514 ( 1.828 -0.608 1.678) 2.555 7.574 ( -1.798 -0.910 -1.324) 2.412 7.574 ( -1.798 -0.910 1.324) 2.412 ======================= Grid point 68 (25/27) ======================= q-point: (-0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -0.000 2.825 -7.848) 8.340 0.544 ( -0.000 2.825 7.848) 8.340 0.783 ( -0.000 4.455 -8.582) 9.669 0.783 ( -0.000 4.455 8.582) 9.669 0.987 ( -0.000 3.358 -11.013) 11.513 0.987 ( -0.000 3.358 11.013) 11.513 1.239 ( 0.000 -2.848 -6.024) 6.664 1.239 ( 0.000 -2.848 6.024) 6.664 1.289 ( 0.000 -1.943 -3.078) 3.640 1.289 ( 0.000 -1.943 3.078) 3.640 1.391 ( 0.000 -0.663 -6.789) 6.822 1.391 ( 0.000 -0.663 6.789) 6.822 2.101 ( -0.000 1.224 -2.516) 2.798 2.101 ( -0.000 1.224 2.516) 2.798 2.184 ( -0.000 0.669 -1.784) 1.906 2.184 ( -0.000 0.669 1.784) 1.906 2.242 ( -0.000 0.311 -2.328) 2.349 2.242 ( -0.000 0.311 2.328) 2.349 2.377 ( 0.000 -0.044 -3.109) 3.109 2.377 ( 0.000 -0.044 3.109) 3.109 2.610 ( 0.000 -0.007 -0.949) 0.949 2.610 ( 0.000 -0.007 0.949) 0.949 2.632 ( 0.000 -0.149 -1.115) 1.124 2.632 ( 0.000 -0.149 1.115) 1.124 2.714 ( 0.000 -0.246 -0.671) 0.714 2.714 ( 0.000 -0.246 0.671) 0.714 2.760 ( -0.000 0.709 -1.774) 1.910 2.760 ( -0.000 0.709 1.774) 1.910 2.826 ( 0.000 -0.612 -0.646) 0.890 2.826 ( 0.000 -0.612 0.646) 0.890 2.850 ( -0.000 0.561 -1.607) 1.703 2.850 ( -0.000 0.561 1.607) 1.703 2.874 ( 0.000 -0.622 -1.296) 1.437 2.874 ( 0.000 -0.622 1.296) 1.437 2.929 ( -0.000 0.150 -1.205) 1.215 2.929 ( -0.000 0.150 1.205) 1.215 2.961 ( 0.000 -0.875 -3.006) 3.131 2.961 ( 0.000 -0.875 3.006) 3.131 3.002 ( 0.000 -0.320 -1.591) 1.622 3.002 ( 0.000 -0.320 1.591) 1.622 3.100 ( 0.000 -0.225 -1.340) 1.359 3.100 ( 0.000 -0.225 1.340) 1.359 3.126 ( -0.000 0.616 -6.372) 6.402 3.126 ( -0.000 0.616 6.372) 6.402 3.259 ( -0.000 0.806 -2.074) 2.225 3.259 ( -0.000 0.806 2.074) 2.225 3.316 ( 0.000 -0.008 -2.746) 2.746 3.316 ( 0.000 -0.008 2.746) 2.746 3.349 ( 0.000 -0.456 -1.104) 1.194 3.349 ( 0.000 -0.456 1.104) 1.194 3.513 ( 0.000 -0.790 -0.466) 0.917 3.513 ( 0.000 -0.790 0.466) 0.917 3.528 ( -0.000 0.359 -0.561) 0.667 3.528 ( -0.000 0.359 0.561) 0.667 3.583 ( 0.000 -0.251 -4.548) 4.555 3.583 ( 0.000 -0.251 4.548) 4.555 3.677 ( 0.000 -1.138 -1.703) 2.048 3.677 ( 0.000 -1.138 1.703) 2.048 3.759 ( 0.000 -0.011 -1.923) 1.923 3.759 ( 0.000 -0.011 1.923) 1.923 3.886 ( -0.000 0.027 -1.782) 1.782 3.886 ( -0.000 0.027 1.782) 1.782 3.940 ( 0.000 -0.332 -3.058) 3.076 3.940 ( 0.000 -0.332 3.058) 3.076 3.950 ( -0.000 0.373 -2.626) 2.652 3.950 ( -0.000 0.373 2.626) 2.652 4.255 ( 0.000 -1.411 -1.743) 2.242 4.255 ( 0.000 -1.411 1.743) 2.242 4.426 ( 0.000 -1.083 -0.809) 1.352 4.426 ( 0.000 -1.083 0.809) 1.352 4.448 ( -0.000 1.185 -0.736) 1.395 4.448 ( -0.000 1.185 0.736) 1.395 4.570 ( -0.000 0.454 -0.512) 0.685 4.570 ( -0.000 0.454 0.512) 0.685 4.656 ( 0.000 -0.277 -3.386) 3.397 4.656 ( 0.000 -0.277 3.386) 3.397 4.711 ( -0.000 0.650 -1.425) 1.566 4.711 ( -0.000 0.650 1.425) 1.566 4.734 ( 0.000 -0.307 -1.600) 1.629 4.734 ( 0.000 -0.307 1.600) 1.629 4.941 ( -0.000 0.172 -4.963) 4.966 4.941 ( -0.000 0.172 4.963) 4.966 5.169 ( -0.000 0.645 -0.711) 0.960 5.169 ( -0.000 0.645 0.711) 0.960 5.286 ( -0.000 0.103 -0.868) 0.874 5.286 ( -0.000 0.103 0.868) 0.874 5.388 ( 0.000 -1.418 -0.413) 1.477 5.388 ( 0.000 -1.418 0.413) 1.477 5.481 ( 0.000 -0.101 -0.436) 0.448 5.481 ( 0.000 -0.101 0.436) 0.448 5.490 ( 0.000 -0.307 -0.506) 0.592 5.490 ( 0.000 -0.307 0.506) 0.592 5.656 ( -0.000 0.198 -0.798) 0.822 5.656 ( -0.000 0.198 0.798) 0.822 5.675 ( -0.000 0.009 -0.372) 0.372 5.675 ( -0.000 0.009 0.372) 0.372 5.988 ( 0.000 -0.281 -0.082) 0.293 5.988 ( 0.000 -0.281 0.082) 0.293 6.084 ( 0.000 -1.244 -1.042) 1.622 6.084 ( 0.000 -1.244 1.042) 1.622 6.349 ( -0.000 0.057 -0.435) 0.438 6.349 ( -0.000 0.057 0.435) 0.438 6.642 ( -0.000 1.450 -1.264) 1.923 6.642 ( -0.000 1.450 1.264) 1.923 6.794 ( -0.000 1.119 -0.604) 1.272 6.794 ( -0.000 1.119 0.604) 1.272 6.827 ( 0.000 -0.120 -0.415) 0.432 6.827 ( 0.000 -0.120 0.415) 0.432 6.846 ( 0.000 -0.220 -1.104) 1.126 6.846 ( 0.000 -0.220 1.104) 1.126 7.065 ( -0.000 1.175 -1.359) 1.796 7.065 ( -0.000 1.175 1.359) 1.796 7.089 ( 0.000 -0.243 -0.894) 0.926 7.089 ( 0.000 -0.243 0.894) 0.926 7.235 ( -0.000 0.403 -1.071) 1.145 7.235 ( -0.000 0.403 1.071) 1.145 7.553 ( 0.000 -0.778 -2.354) 2.479 7.553 ( 0.000 -0.778 2.354) 2.479 7.567 ( 0.000 -1.474 -1.022) 1.794 7.567 ( 0.000 -1.474 1.022) 1.794 ======================= Grid point 74 (26/27) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -0.348 -0.000 -1.825) 1.858 0.661 ( -0.348 -0.000 1.825) 1.858 0.907 ( -0.940 -0.000 -3.882) 3.994 0.907 ( -0.940 -0.000 3.882) 3.994 1.013 ( 4.133 0.000 -2.213) 4.688 1.013 ( 4.133 0.000 2.213) 4.688 1.168 ( -0.782 -0.000 -0.591) 0.980 1.168 ( -0.782 -0.000 0.591) 0.980 1.281 ( -2.814 -0.000 -2.213) 3.580 1.281 ( -2.814 -0.000 2.213) 3.580 1.344 ( 1.332 0.000 -2.968) 3.253 1.344 ( 1.332 0.000 2.968) 3.253 2.127 ( 2.811 0.000 -0.298) 2.826 2.127 ( 2.811 0.000 0.298) 2.826 2.224 ( -0.892 -0.000 -2.507) 2.661 2.224 ( -0.892 -0.000 2.507) 2.661 2.251 ( -0.676 -0.000 -3.694) 3.755 2.251 ( -0.676 -0.000 3.694) 3.755 2.359 ( 1.300 0.000 -3.365) 3.608 2.359 ( 1.300 0.000 3.365) 3.608 2.590 ( 1.165 0.000 -0.705) 1.362 2.590 ( 1.165 0.000 0.705) 1.362 2.656 ( -1.770 -0.000 -0.368) 1.808 2.656 ( -1.770 -0.000 0.368) 1.808 2.711 ( -0.291 -0.000 -3.048) 3.062 2.711 ( -0.291 -0.000 3.048) 3.062 2.779 ( -0.146 -0.000 -0.787) 0.801 2.779 ( -0.146 -0.000 0.787) 0.801 2.825 ( -0.158 -0.000 -0.766) 0.782 2.825 ( -0.158 -0.000 0.766) 0.782 2.850 ( -0.600 -0.000 -2.015) 2.102 2.850 ( -0.600 -0.000 2.015) 2.102 2.891 ( 1.105 0.000 -0.345) 1.158 2.891 ( 1.105 0.000 0.345) 1.158 2.902 ( -0.015 -0.000 -0.217) 0.217 2.902 ( -0.015 -0.000 0.217) 0.217 2.963 ( -2.026 -0.000 -0.577) 2.107 2.963 ( -2.026 -0.000 0.577) 2.107 2.988 ( -1.448 -0.000 -0.587) 1.563 2.988 ( -1.448 -0.000 0.587) 1.563 3.083 ( 1.699 0.000 -0.299) 1.725 3.083 ( 1.699 0.000 0.299) 1.725 3.145 ( -0.730 -0.000 -5.085) 5.137 3.145 ( -0.730 -0.000 5.085) 5.137 3.255 ( 0.372 0.000 -0.442) 0.578 3.255 ( 0.372 0.000 0.442) 0.578 3.304 ( 1.411 0.000 -1.756) 2.252 3.304 ( 1.411 0.000 1.756) 2.252 3.363 ( -1.462 -0.000 -0.583) 1.574 3.363 ( -1.462 -0.000 0.583) 1.574 3.468 ( 1.821 0.000 -1.501) 2.360 3.468 ( 1.821 0.000 1.501) 2.360 3.562 ( -0.155 -0.000 -2.789) 2.794 3.562 ( -0.155 -0.000 2.789) 2.794 3.564 ( -1.873 -0.000 -2.117) 2.826 3.564 ( -1.873 -0.000 2.117) 2.826 3.650 ( 0.403 0.000 -3.250) 3.275 3.650 ( 0.403 0.000 3.250) 3.275 3.748 ( 0.469 0.000 -1.863) 1.922 3.748 ( 0.469 0.000 1.863) 1.922 3.891 ( 0.430 0.000 -1.056) 1.140 3.891 ( 0.430 0.000 1.056) 1.140 3.902 ( 2.131 0.000 -1.874) 2.838 3.902 ( 2.131 0.000 1.874) 2.838 3.988 ( -2.406 -0.000 -1.443) 2.805 3.988 ( -2.406 -0.000 1.443) 2.805 4.264 ( -1.407 -0.000 -0.616) 1.536 4.264 ( -1.407 -0.000 0.616) 1.536 4.419 ( -0.511 -0.000 -0.854) 0.995 4.419 ( -0.511 -0.000 0.854) 0.995 4.462 ( 0.035 0.000 -0.632) 0.632 4.462 ( 0.035 0.000 0.632) 0.632 4.565 ( -0.213 -0.000 -0.315) 0.380 4.565 ( -0.213 -0.000 0.315) 0.380 4.627 ( 2.235 0.000 -2.802) 3.585 4.627 ( 2.235 0.000 2.802) 3.585 4.682 ( 1.788 0.000 -1.110) 2.105 4.682 ( 1.788 0.000 1.110) 2.105 4.758 ( -1.792 -0.000 -0.993) 2.049 4.758 ( -1.792 -0.000 0.993) 2.049 4.960 ( -1.185 -0.000 -3.451) 3.649 4.960 ( -1.185 -0.000 3.451) 3.649 5.192 ( 0.405 0.000 -3.298) 3.323 5.192 ( 0.405 0.000 3.298) 3.323 5.289 ( -0.148 -0.000 -0.484) 0.506 5.289 ( -0.148 -0.000 0.484) 0.506 5.365 ( -0.720 -0.000 -0.518) 0.887 5.365 ( -0.720 -0.000 0.518) 0.887 5.476 ( 0.296 0.000 -0.616) 0.683 5.476 ( 0.296 0.000 0.616) 0.683 5.490 ( -0.432 -0.000 -0.228) 0.488 5.490 ( -0.432 -0.000 0.228) 0.488 5.659 ( 0.248 0.000 -0.968) 0.999 5.659 ( 0.248 0.000 0.968) 0.999 5.675 ( -0.030 -0.000 -0.234) 0.236 5.675 ( -0.030 -0.000 0.234) 0.236 5.986 ( 0.178 0.000 -0.006) 0.178 5.986 ( 0.178 0.000 0.006) 0.178 6.048 ( -0.980 -0.000 -2.739) 2.909 6.048 ( -0.980 -0.000 2.739) 2.909 6.340 ( -0.061 -0.000 -0.306) 0.312 6.340 ( -0.061 -0.000 0.306) 0.312 6.682 ( 1.687 0.000 -0.725) 1.837 6.682 ( 1.687 0.000 0.725) 1.837 6.786 ( -0.408 -0.000 -1.650) 1.700 6.786 ( -0.408 -0.000 1.650) 1.700 6.828 ( -0.771 -0.000 -0.634) 0.999 6.828 ( -0.771 -0.000 0.634) 0.999 6.874 ( 0.412 0.000 -1.233) 1.300 6.874 ( 0.412 0.000 1.233) 1.300 7.074 ( 1.954 0.000 -0.948) 2.172 7.074 ( 1.954 0.000 0.948) 2.172 7.123 ( -1.623 -0.000 -2.880) 3.306 7.123 ( -1.623 -0.000 2.880) 3.306 7.222 ( 0.625 0.000 -0.594) 0.862 7.222 ( 0.625 0.000 0.594) 0.862 7.510 ( 0.717 0.000 -0.985) 1.218 7.510 ( 0.717 0.000 0.985) 1.218 7.555 ( -1.870 -0.000 -1.571) 2.443 7.555 ( -1.870 -0.000 1.571) 2.443 ======================= Grid point 76 (27/27) ======================= q-point: (-0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -0.000 2.425 -2.979) 3.841 0.640 ( -0.000 2.425 2.979) 3.841 0.883 ( -0.000 1.548 -3.286) 3.633 0.883 ( -0.000 1.548 3.286) 3.633 1.042 ( -0.000 0.150 -6.288) 6.290 1.042 ( -0.000 0.150 6.288) 6.290 1.184 ( 0.000 -0.590 -5.008) 5.042 1.184 ( 0.000 -0.590 5.008) 5.042 1.249 ( 0.000 -0.349 -1.492) 1.532 1.249 ( 0.000 -0.349 1.492) 1.532 1.361 ( 0.000 -0.846 -5.860) 5.920 1.361 ( 0.000 -0.846 5.860) 5.920 2.142 ( -0.000 1.040 -0.728) 1.269 2.142 ( -0.000 1.040 0.728) 1.269 2.206 ( -0.000 0.613 -2.504) 2.577 2.206 ( -0.000 0.613 2.504) 2.577 2.249 ( -0.000 0.120 -3.050) 3.053 2.249 ( -0.000 0.120 3.050) 3.053 2.371 ( 0.000 -0.241 -3.615) 3.623 2.371 ( 0.000 -0.241 3.615) 3.623 2.604 ( 0.000 -0.271 -0.970) 1.007 2.604 ( 0.000 -0.271 0.970) 1.007 2.636 ( -0.000 0.252 -0.493) 0.554 2.636 ( -0.000 0.252 0.493) 0.554 2.711 ( 0.000 -0.113 -2.338) 2.341 2.711 ( 0.000 -0.113 2.338) 2.341 2.775 ( -0.000 0.328 -1.525) 1.560 2.775 ( -0.000 0.328 1.525) 1.560 2.819 ( -0.000 0.096 -0.517) 0.526 2.819 ( -0.000 0.096 0.517) 0.526 2.851 ( 0.000 -0.446 -3.244) 3.275 2.851 ( 0.000 -0.446 3.244) 3.275 2.883 ( -0.000 1.309 -2.486) 2.810 2.883 ( -0.000 1.309 2.486) 2.810 2.927 ( 0.000 -1.364 -3.397) 3.660 2.927 ( 0.000 -1.364 3.397) 3.660 2.938 ( -0.000 0.227 -0.935) 0.962 2.938 ( -0.000 0.227 0.935) 0.962 2.983 ( 0.000 -0.595 -0.517) 0.788 2.983 ( 0.000 -0.595 0.517) 0.788 3.096 ( 0.000 -0.038 -0.836) 0.837 3.096 ( 0.000 -0.038 0.836) 0.837 3.137 ( -0.000 0.118 -7.543) 7.544 3.137 ( -0.000 0.118 7.543) 7.544 3.262 ( 0.000 -0.397 -1.106) 1.175 3.262 ( 0.000 -0.397 1.106) 1.175 3.323 ( -0.000 0.337 -4.002) 4.016 3.323 ( -0.000 0.337 4.002) 4.016 3.342 ( 0.000 -0.038 -0.971) 0.971 3.342 ( 0.000 -0.038 0.971) 0.971 3.488 ( 0.000 -0.592 -0.870) 1.052 3.488 ( 0.000 -0.592 0.870) 1.052 3.542 ( -0.000 0.463 -1.831) 1.889 3.542 ( -0.000 0.463 1.831) 1.889 3.569 ( 0.000 -0.573 -3.139) 3.191 3.569 ( 0.000 -0.573 3.139) 3.191 3.655 ( 0.000 -0.327 -2.565) 2.586 3.655 ( 0.000 -0.327 2.565) 2.586 3.755 ( 0.000 -0.173 -2.019) 2.026 3.755 ( 0.000 -0.173 2.019) 2.026 3.891 ( -0.000 0.202 -0.989) 1.010 3.891 ( -0.000 0.202 0.989) 1.010 3.929 ( 0.000 -0.253 -3.859) 3.867 3.929 ( 0.000 -0.253 3.859) 3.867 3.960 ( -0.000 0.205 -2.897) 2.904 3.960 ( -0.000 0.205 2.897) 2.904 4.248 ( -0.000 0.484 -0.539) 0.724 4.248 ( -0.000 0.484 0.539) 0.724 4.414 ( -0.000 0.125 -0.877) 0.885 4.414 ( -0.000 0.125 0.877) 0.885 4.463 ( 0.000 -0.002 -0.933) 0.933 4.463 ( 0.000 -0.002 0.933) 0.933 4.567 ( 0.000 -0.445 -0.217) 0.495 4.567 ( 0.000 -0.445 0.217) 0.495 4.645 ( 0.000 -0.315 -2.789) 2.807 4.645 ( 0.000 -0.315 2.789) 2.807 4.714 ( 0.000 -0.659 -1.605) 1.735 4.714 ( 0.000 -0.659 1.605) 1.735 4.730 ( -0.000 0.428 -1.429) 1.492 4.730 ( -0.000 0.428 1.429) 1.492 4.948 ( -0.000 0.221 -4.500) 4.505 4.948 ( -0.000 0.221 4.500) 4.505 5.190 ( -0.000 0.513 -3.169) 3.211 5.190 ( -0.000 0.513 3.169) 3.211 5.288 ( -0.000 0.024 -0.566) 0.566 5.288 ( -0.000 0.024 0.566) 0.566 5.362 ( 0.000 -0.314 -0.614) 0.690 5.362 ( 0.000 -0.314 0.614) 0.690 5.479 ( 0.000 -0.016 -0.714) 0.714 5.479 ( 0.000 -0.016 0.714) 0.714 5.485 ( 0.000 -0.033 -0.305) 0.307 5.485 ( 0.000 -0.033 0.305) 0.307 5.661 ( -0.000 0.055 -0.966) 0.968 5.661 ( -0.000 0.055 0.966) 0.968 5.675 ( 0.000 -0.008 -0.355) 0.355 5.675 ( 0.000 -0.008 0.355) 0.355 5.987 ( -0.000 0.146 -0.263) 0.301 5.987 ( -0.000 0.146 0.263) 0.301 6.047 ( 0.000 -0.881 -2.777) 2.914 6.047 ( 0.000 -0.881 2.777) 2.914 6.343 ( 0.000 -0.357 -0.432) 0.560 6.343 ( 0.000 -0.357 0.432) 0.560 6.687 ( -0.000 1.121 -0.329) 1.168 6.687 ( -0.000 1.121 0.329) 1.168 6.786 ( 0.000 -0.657 -1.564) 1.696 6.786 ( 0.000 -0.657 1.564) 1.696 6.823 ( 0.000 -0.100 -0.843) 0.849 6.823 ( 0.000 -0.100 0.843) 0.849 6.869 ( -0.000 0.862 -1.328) 1.583 6.869 ( -0.000 0.862 1.328) 1.583 7.092 ( -0.000 0.307 -0.140) 0.338 7.092 ( -0.000 0.307 0.140) 0.338 7.099 ( -0.000 0.776 -3.934) 4.010 7.099 ( -0.000 0.776 3.934) 4.010 7.231 ( 0.000 -0.502 -0.963) 1.086 7.231 ( 0.000 -0.502 0.963) 1.086 7.528 ( 0.000 -0.645 -0.772) 1.006 7.528 ( 0.000 -0.645 0.772) 1.006 7.537 ( 0.000 -0.447 -3.969) 3.994 7.537 ( 0.000 -0.447 3.969) 3.994 =================== 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 3/12000 10.0 72.846 18.805 50.327 0.000 0.000 0.000 3/12000 20.0 33.091 7.077 21.008 0.000 0.000 0.000 3/12000 30.0 19.068 4.060 12.116 0.000 0.000 0.000 3/12000 40.0 12.462 2.721 8.034 0.000 0.000 0.000 3/12000 50.0 8.991 2.008 5.882 0.000 0.000 0.000 3/12000 60.0 6.963 1.582 4.611 0.000 0.000 0.000 3/12000 70.0 5.667 1.303 3.788 0.000 0.000 0.000 3/12000 80.0 4.777 1.109 3.218 0.000 0.000 0.000 3/12000 90.0 4.132 0.966 2.799 0.000 0.000 0.000 3/12000 100.0 3.643 0.857 2.480 0.000 0.000 0.000 3/12000 110.0 3.261 0.771 2.228 0.000 0.000 0.000 3/12000 120.0 2.953 0.701 2.024 0.000 0.000 0.000 3/12000 130.0 2.700 0.643 1.855 0.000 0.000 0.000 3/12000 140.0 2.488 0.594 1.713 0.000 0.000 0.000 3/12000 150.0 2.308 0.552 1.592 0.000 0.000 0.000 3/12000 160.0 2.153 0.516 1.487 0.000 0.000 0.000 3/12000 170.0 2.018 0.484 1.395 0.000 0.000 0.000 3/12000 180.0 1.899 0.457 1.315 0.000 0.000 0.000 3/12000 190.0 1.794 0.432 1.243 0.000 0.000 0.000 3/12000 200.0 1.700 0.410 1.179 0.000 0.000 0.000 3/12000 210.0 1.615 0.390 1.121 0.000 0.000 0.000 3/12000 220.0 1.539 0.372 1.069 0.000 0.000 0.000 3/12000 230.0 1.470 0.355 1.022 0.000 0.000 0.000 3/12000 240.0 1.407 0.340 0.978 0.000 0.000 0.000 3/12000 250.0 1.349 0.326 0.938 0.000 0.000 0.000 3/12000 260.0 1.296 0.314 0.902 0.000 0.000 0.000 3/12000 270.0 1.247 0.302 0.868 0.000 0.000 0.000 3/12000 280.0 1.201 0.291 0.836 0.000 0.000 0.000 3/12000 290.0 1.159 0.281 0.807 0.000 0.000 0.000 3/12000 300.0 1.119 0.272 0.780 0.000 0.000 0.000 3/12000 310.0 1.083 0.263 0.755 0.000 0.000 0.000 3/12000 320.0 1.048 0.255 0.731 0.000 0.000 0.000 3/12000 330.0 1.016 0.247 0.709 0.000 0.000 0.000 3/12000 340.0 0.986 0.239 0.688 0.000 0.000 0.000 3/12000 350.0 0.957 0.233 0.668 0.000 0.000 0.000 3/12000 360.0 0.930 0.226 0.649 0.000 0.000 0.000 3/12000 370.0 0.905 0.220 0.632 0.000 0.000 0.000 3/12000 380.0 0.881 0.214 0.615 0.000 0.000 0.000 3/12000 390.0 0.858 0.209 0.599 0.000 0.000 0.000 3/12000 400.0 0.836 0.203 0.584 0.000 0.000 0.000 3/12000 410.0 0.816 0.199 0.570 0.000 0.000 0.000 3/12000 420.0 0.796 0.194 0.556 0.000 0.000 0.000 3/12000 430.0 0.778 0.189 0.543 0.000 0.000 0.000 3/12000 440.0 0.760 0.185 0.531 0.000 0.000 0.000 3/12000 450.0 0.743 0.181 0.519 0.000 0.000 0.000 3/12000 460.0 0.727 0.177 0.508 0.000 0.000 0.000 3/12000 470.0 0.711 0.173 0.497 0.000 0.000 0.000 3/12000 480.0 0.696 0.170 0.487 0.000 0.000 0.000 3/12000 490.0 0.682 0.166 0.477 0.000 0.000 0.000 3/12000 500.0 0.668 0.163 0.467 0.000 0.000 0.000 3/12000 510.0 0.655 0.160 0.458 0.000 0.000 0.000 3/12000 520.0 0.642 0.157 0.449 0.000 0.000 0.000 3/12000 530.0 0.630 0.154 0.441 0.000 0.000 0.000 3/12000 540.0 0.619 0.151 0.433 0.000 0.000 0.000 3/12000 550.0 0.607 0.148 0.425 0.000 0.000 0.000 3/12000 560.0 0.596 0.145 0.417 0.000 0.000 0.000 3/12000 570.0 0.586 0.143 0.410 0.000 0.000 0.000 3/12000 580.0 0.576 0.140 0.403 0.000 0.000 0.000 3/12000 590.0 0.566 0.138 0.396 0.000 0.000 0.000 3/12000 600.0 0.556 0.136 0.389 0.000 0.000 0.000 3/12000 610.0 0.547 0.133 0.383 0.000 0.000 0.000 3/12000 620.0 0.539 0.131 0.377 0.000 0.000 0.000 3/12000 630.0 0.530 0.129 0.371 0.000 0.000 0.000 3/12000 640.0 0.522 0.127 0.365 0.000 0.000 0.000 3/12000 650.0 0.514 0.125 0.359 0.000 0.000 0.000 3/12000 660.0 0.506 0.123 0.354 0.000 0.000 0.000 3/12000 670.0 0.498 0.122 0.349 0.000 0.000 0.000 3/12000 680.0 0.491 0.120 0.344 0.000 0.000 0.000 3/12000 690.0 0.484 0.118 0.339 0.000 0.000 0.000 3/12000 700.0 0.477 0.116 0.334 0.000 0.000 0.000 3/12000 710.0 0.470 0.115 0.329 0.000 0.000 0.000 3/12000 720.0 0.464 0.113 0.325 0.000 0.000 0.000 3/12000 730.0 0.457 0.112 0.320 0.000 0.000 0.000 3/12000 740.0 0.451 0.110 0.316 0.000 0.000 0.000 3/12000 750.0 0.445 0.109 0.312 0.000 0.000 0.000 3/12000 760.0 0.439 0.107 0.307 0.000 0.000 0.000 3/12000 770.0 0.433 0.106 0.304 0.000 0.000 0.000 3/12000 780.0 0.428 0.104 0.300 0.000 0.000 0.000 3/12000 790.0 0.422 0.103 0.296 0.000 0.000 0.000 3/12000 800.0 0.417 0.102 0.292 0.000 0.000 0.000 3/12000 810.0 0.412 0.101 0.289 0.000 0.000 0.000 3/12000 820.0 0.407 0.099 0.285 0.000 0.000 0.000 3/12000 830.0 0.402 0.098 0.282 0.000 0.000 0.000 3/12000 840.0 0.397 0.097 0.278 0.000 0.000 0.000 3/12000 850.0 0.393 0.096 0.275 0.000 0.000 0.000 3/12000 860.0 0.388 0.095 0.272 0.000 0.000 0.000 3/12000 870.0 0.384 0.094 0.269 0.000 0.000 0.000 3/12000 880.0 0.379 0.093 0.266 0.000 0.000 0.000 3/12000 890.0 0.375 0.092 0.263 0.000 0.000 0.000 3/12000 900.0 0.371 0.091 0.260 0.000 0.000 0.000 3/12000 910.0 0.367 0.090 0.257 0.000 0.000 0.000 3/12000 920.0 0.363 0.089 0.254 0.000 0.000 0.000 3/12000 930.0 0.359 0.088 0.251 0.000 0.000 0.000 3/12000 940.0 0.355 0.087 0.249 0.000 0.000 0.000 3/12000 950.0 0.351 0.086 0.246 0.000 0.000 0.000 3/12000 960.0 0.348 0.085 0.244 0.000 0.000 0.000 3/12000 970.0 0.344 0.084 0.241 0.000 0.000 0.000 3/12000 980.0 0.341 0.083 0.239 0.000 0.000 0.000 3/12000 990.0 0.337 0.082 0.236 0.000 0.000 0.000 3/12000 1000.0 0.334 0.081 0.234 0.000 0.000 0.000 3/12000 Thermal conductivity related properties were written into "kappa-m554.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:09:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|