----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:53:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.367222650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.367222650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.849284060000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.07460289100142 22.990 2 Na 0.00000000000000 0.50000000000000 0.92539710899858 22.990 3 Na 0.00000000000000 0.50000000000000 0.42539710899858 22.990 4 Na 0.50000000000000 0.00000000000000 0.57460289100142 22.990 *5 Na 0.50000000000000 0.50000000000000 0.21456520835773 22.990 6 Na 0.50000000000000 0.50000000000000 0.78543479164227 22.990 7 Na 0.00000000000000 0.00000000000000 0.28543479164227 22.990 8 Na 0.00000000000000 0.00000000000000 0.71456520835773 22.990 *9 Na 0.45503085757147 0.75549071920705 0.35048220436387 22.990 10 Na 0.75549071920705 0.54496914242853 0.64951779563613 22.990 11 Na 0.24450928079296 0.45503085757147 0.64951779563613 22.990 12 Na 0.54496914242853 0.24450928079296 0.35048220436387 22.990 13 Na 0.04496914242853 0.25549071920705 0.14951779563613 22.990 14 Na 0.95503085757147 0.74450928079295 0.14951779563613 22.990 15 Na 0.25549071920705 0.95503085757147 0.85048220436387 22.990 16 Na 0.74450928079295 0.04496914242853 0.85048220436387 22.990 *17 Na 0.19912300099044 0.75518604651067 0.43354836448534 22.990 18 Na 0.75518604651067 0.80087699900956 0.56645163551466 22.990 19 Na 0.24481395348933 0.19912300099044 0.56645163551466 22.990 20 Na 0.80087699900956 0.24481395348933 0.43354836448534 22.990 21 Na 0.30087699900956 0.25518604651067 0.06645163551466 22.990 22 Na 0.69912300099044 0.74481395348933 0.06645163551466 22.990 23 Na 0.25518604651067 0.69912300099044 0.93354836448534 22.990 24 Na 0.74481395348933 0.30087699900956 0.93354836448534 22.990 *25 S 0.11324525323508 0.60918707070285 0.18004336934745 32.065 *26 S 0.91949781425668 0.16128319564087 0.90144246173639 32.065 27 S 0.08050218574332 0.83871680435913 0.90144246173639 32.065 28 S 0.83871680435913 0.91949781425668 0.09855753826361 32.065 29 S 0.16128319564087 0.08050218574332 0.09855753826361 32.065 30 S 0.66128319564087 0.41949781425668 0.40144246173639 32.065 31 S 0.41949781425668 0.33871680435913 0.59855753826361 32.065 32 S 0.58050218574332 0.66128319564087 0.59855753826361 32.065 *33 S 0.48921356508122 0.68438598225709 0.01113431047196 32.065 34 S 0.68438598225709 0.51078643491878 0.98886568952804 32.065 35 S 0.31561401774291 0.48921356508122 0.98886568952804 32.065 36 S 0.51078643491878 0.31561401774291 0.01113431047196 32.065 37 S 0.01078643491878 0.18438598225709 0.48886568952804 32.065 38 S 0.98921356508122 0.81561401774291 0.48886568952804 32.065 39 S 0.18438598225709 0.98921356508122 0.51113431047196 32.065 40 S 0.81561401774291 0.01078643491878 0.51113431047196 32.065 *41 S 0.31117739835530 0.87038045055714 0.17274628052957 32.065 42 S 0.87038045055714 0.68882260164470 0.82725371947043 32.065 43 S 0.12961954944286 0.31117739835530 0.82725371947043 32.065 44 S 0.68882260164470 0.12961954944286 0.17274628052957 32.065 45 S 0.89081292929715 0.38675474676492 0.68004336934745 32.065 46 S 0.81117739835530 0.62961954944286 0.32725371947043 32.065 47 S 0.37038045055714 0.81117739835530 0.67274628052957 32.065 48 S 0.62961954944286 0.18882260164470 0.67274628052957 32.065 49 S 0.33871680435913 0.58050218574332 0.40144246173639 32.065 50 S 0.60918707070285 0.88675474676491 0.81995663065255 32.065 51 S 0.39081292929715 0.11324525323508 0.81995663065255 32.065 52 S 0.88675474676491 0.39081292929715 0.18004336934745 32.065 53 S 0.38675474676492 0.10918707070285 0.31995663065255 32.065 54 S 0.61324525323509 0.89081292929715 0.31995663065255 32.065 55 S 0.10918707070285 0.61324525323509 0.68004336934745 32.065 56 S 0.18882260164470 0.37038045055714 0.32725371947043 32.065 *57 V 0.26140925004026 0.01117724406830 0.27650432625772 50.941 58 V 0.48882275593170 0.23859074995974 0.77650432625772 50.941 59 V 0.51117724406830 0.76140925004026 0.77650432625772 50.941 60 V 0.76140925004026 0.48882275593170 0.22349567374228 50.941 61 V 0.23859074995974 0.51117724406830 0.22349567374228 50.941 62 V 0.73859074995974 0.98882275593170 0.27650432625772 50.941 63 V 0.98882275593170 0.26140925004026 0.72349567374228 50.941 64 V 0.01117724406830 0.73859074995974 0.72349567374228 50.941 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.367222650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.367222650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.849284060000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.07460289100142 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.92539710899858 22.990 > 2 3 Na 0.00000000000000 0.50000000000000 0.42539710899858 22.990 > 3 4 Na 0.50000000000000 0.00000000000000 0.57460289100142 22.990 > 4 *5 Na 0.50000000000000 0.50000000000000 0.21456520835773 22.990 > 5 6 Na 0.50000000000000 0.50000000000000 0.78543479164227 22.990 > 6 7 Na 0.00000000000000 0.00000000000000 0.28543479164227 22.990 > 7 8 Na 0.00000000000000 0.00000000000000 0.71456520835773 22.990 > 8 *9 Na 0.45503085757147 0.75549071920705 0.35048220436387 22.990 > 9 10 Na 0.75549071920705 0.54496914242853 0.64951779563613 22.990 > 10 11 Na 0.24450928079296 0.45503085757147 0.64951779563613 22.990 > 11 12 Na 0.54496914242853 0.24450928079296 0.35048220436387 22.990 > 12 13 Na 0.04496914242853 0.25549071920705 0.14951779563613 22.990 > 13 14 Na 0.95503085757147 0.74450928079295 0.14951779563613 22.990 > 14 15 Na 0.25549071920705 0.95503085757147 0.85048220436387 22.990 > 15 16 Na 0.74450928079295 0.04496914242853 0.85048220436387 22.990 > 16 *17 Na 0.19912300099044 0.75518604651067 0.43354836448534 22.990 > 17 18 Na 0.75518604651067 0.80087699900956 0.56645163551466 22.990 > 18 19 Na 0.24481395348933 0.19912300099044 0.56645163551466 22.990 > 19 20 Na 0.80087699900956 0.24481395348933 0.43354836448534 22.990 > 20 21 Na 0.30087699900956 0.25518604651067 0.06645163551466 22.990 > 21 22 Na 0.69912300099044 0.74481395348933 0.06645163551466 22.990 > 22 23 Na 0.25518604651067 0.69912300099044 0.93354836448534 22.990 > 23 24 Na 0.74481395348933 0.30087699900956 0.93354836448534 22.990 > 24 *25 S 0.11324525323508 0.60918707070285 0.18004336934745 32.065 > 25 *26 S 0.91949781425668 0.16128319564087 0.90144246173639 32.065 > 26 27 S 0.08050218574332 0.83871680435913 0.90144246173639 32.065 > 27 28 S 0.83871680435913 0.91949781425668 0.09855753826361 32.065 > 28 29 S 0.16128319564087 0.08050218574332 0.09855753826361 32.065 > 29 30 S 0.66128319564087 0.41949781425668 0.40144246173639 32.065 > 30 31 S 0.41949781425668 0.33871680435913 0.59855753826361 32.065 > 31 32 S 0.58050218574332 0.66128319564087 0.59855753826361 32.065 > 32 *33 S 0.48921356508122 0.68438598225709 0.01113431047196 32.065 > 33 34 S 0.68438598225709 0.51078643491878 0.98886568952804 32.065 > 34 35 S 0.31561401774291 0.48921356508122 0.98886568952804 32.065 > 35 36 S 0.51078643491878 0.31561401774291 0.01113431047196 32.065 > 36 37 S 0.01078643491878 0.18438598225709 0.48886568952804 32.065 > 37 38 S 0.98921356508122 0.81561401774291 0.48886568952804 32.065 > 38 39 S 0.18438598225709 0.98921356508122 0.51113431047196 32.065 > 39 40 S 0.81561401774291 0.01078643491878 0.51113431047196 32.065 > 40 *41 S 0.31117739835530 0.87038045055714 0.17274628052957 32.065 > 41 42 S 0.87038045055714 0.68882260164470 0.82725371947043 32.065 > 42 43 S 0.12961954944286 0.31117739835530 0.82725371947043 32.065 > 43 44 S 0.68882260164470 0.12961954944286 0.17274628052957 32.065 > 44 45 S 0.89081292929715 0.38675474676492 0.68004336934745 32.065 > 45 46 S 0.81117739835530 0.62961954944286 0.32725371947043 32.065 > 46 47 S 0.37038045055714 0.81117739835530 0.67274628052957 32.065 > 47 48 S 0.62961954944286 0.18882260164470 0.67274628052957 32.065 > 48 49 S 0.33871680435913 0.58050218574332 0.40144246173639 32.065 > 49 50 S 0.60918707070285 0.88675474676491 0.81995663065255 32.065 > 50 51 S 0.39081292929715 0.11324525323508 0.81995663065255 32.065 > 51 52 S 0.88675474676491 0.39081292929715 0.18004336934745 32.065 > 52 53 S 0.38675474676492 0.10918707070285 0.31995663065255 32.065 > 53 54 S 0.61324525323509 0.89081292929715 0.31995663065255 32.065 > 54 55 S 0.10918707070285 0.61324525323509 0.68004336934745 32.065 > 55 56 S 0.18882260164470 0.37038045055714 0.32725371947043 32.065 > 56 *57 V 0.26140925004026 0.01117724406830 0.27650432625772 50.941 > 57 58 V 0.48882275593170 0.23859074995974 0.77650432625772 50.941 > 58 59 V 0.51117724406830 0.76140925004026 0.77650432625772 50.941 > 59 60 V 0.76140925004026 0.48882275593170 0.22349567374228 50.941 > 60 61 V 0.23859074995974 0.51117724406830 0.22349567374228 50.941 > 61 62 V 0.73859074995974 0.98882275593170 0.27650432625772 50.941 > 62 63 V 0.98882275593170 0.26140925004026 0.72349567374228 50.941 > 63 64 V 0.01117724406830 0.73859074995974 0.72349567374228 50.941 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.367222650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.367222650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.698568119999999 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.03730144550071 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.53730144550071 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.46269855449929 22.990 > 2 4 Na 0.00000000000000 0.50000000000000 0.96269855449929 22.990 > 2 5 Na 0.00000000000000 0.50000000000000 0.21269855449929 22.990 > 3 6 Na 0.00000000000000 0.50000000000000 0.71269855449929 22.990 > 3 7 Na 0.50000000000000 0.00000000000000 0.28730144550071 22.990 > 4 8 Na 0.50000000000000 0.00000000000000 0.78730144550071 22.990 > 4 *9 Na 0.50000000000000 0.50000000000000 0.10728260417886 22.990 > 5 10 Na 0.50000000000000 0.50000000000000 0.60728260417886 22.990 > 5 11 Na 0.50000000000000 0.50000000000000 0.39271739582114 22.990 > 6 12 Na 0.50000000000000 0.50000000000000 0.89271739582114 22.990 > 6 13 Na 0.00000000000000 0.00000000000000 0.14271739582114 22.990 > 7 14 Na 0.00000000000000 0.00000000000000 0.64271739582114 22.990 > 7 15 Na 0.00000000000000 0.00000000000000 0.35728260417886 22.990 > 8 16 Na 0.00000000000000 0.00000000000000 0.85728260417886 22.990 > 8 *17 Na 0.45503085757147 0.75549071920705 0.17524110218193 22.990 > 9 18 Na 0.45503085757147 0.75549071920705 0.67524110218193 22.990 > 9 19 Na 0.75549071920705 0.54496914242853 0.32475889781807 22.990 > 10 20 Na 0.75549071920705 0.54496914242853 0.82475889781807 22.990 > 10 21 Na 0.24450928079296 0.45503085757147 0.32475889781807 22.990 > 11 22 Na 0.24450928079296 0.45503085757147 0.82475889781807 22.990 > 11 23 Na 0.54496914242853 0.24450928079296 0.17524110218193 22.990 > 12 24 Na 0.54496914242853 0.24450928079296 0.67524110218193 22.990 > 12 25 Na 0.04496914242853 0.25549071920705 0.07475889781807 22.990 > 13 26 Na 0.04496914242853 0.25549071920705 0.57475889781807 22.990 > 13 27 Na 0.95503085757147 0.74450928079295 0.07475889781807 22.990 > 14 28 Na 0.95503085757147 0.74450928079295 0.57475889781807 22.990 > 14 29 Na 0.25549071920705 0.95503085757147 0.42524110218193 22.990 > 15 30 Na 0.25549071920705 0.95503085757147 0.92524110218193 22.990 > 15 31 Na 0.74450928079295 0.04496914242853 0.42524110218193 22.990 > 16 32 Na 0.74450928079295 0.04496914242853 0.92524110218193 22.990 > 16 *33 Na 0.19912300099044 0.75518604651067 0.21677418224267 22.990 > 17 34 Na 0.19912300099044 0.75518604651067 0.71677418224267 22.990 > 17 35 Na 0.75518604651067 0.80087699900956 0.28322581775733 22.990 > 18 36 Na 0.75518604651067 0.80087699900956 0.78322581775733 22.990 > 18 37 Na 0.24481395348933 0.19912300099044 0.28322581775733 22.990 > 19 38 Na 0.24481395348933 0.19912300099044 0.78322581775733 22.990 > 19 39 Na 0.80087699900956 0.24481395348933 0.21677418224267 22.990 > 20 40 Na 0.80087699900956 0.24481395348933 0.71677418224267 22.990 > 20 41 Na 0.30087699900956 0.25518604651067 0.03322581775733 22.990 > 21 42 Na 0.30087699900956 0.25518604651067 0.53322581775733 22.990 > 21 43 Na 0.69912300099044 0.74481395348933 0.03322581775733 22.990 > 22 44 Na 0.69912300099044 0.74481395348933 0.53322581775733 22.990 > 22 45 Na 0.25518604651067 0.69912300099044 0.46677418224267 22.990 > 23 46 Na 0.25518604651067 0.69912300099044 0.96677418224267 22.990 > 23 47 Na 0.74481395348933 0.30087699900956 0.46677418224267 22.990 > 24 48 Na 0.74481395348933 0.30087699900956 0.96677418224267 22.990 > 24 *49 S 0.11324525323508 0.60918707070285 0.09002168467372 32.065 > 25 50 S 0.11324525323508 0.60918707070285 0.59002168467372 32.065 > 25 *51 S 0.91949781425668 0.16128319564087 0.45072123086819 32.065 > 26 52 S 0.91949781425668 0.16128319564087 0.95072123086819 32.065 > 26 53 S 0.08050218574332 0.83871680435913 0.45072123086819 32.065 > 27 54 S 0.08050218574332 0.83871680435913 0.95072123086819 32.065 > 27 55 S 0.83871680435913 0.91949781425668 0.04927876913180 32.065 > 28 56 S 0.83871680435913 0.91949781425668 0.54927876913180 32.065 > 28 57 S 0.16128319564087 0.08050218574332 0.04927876913180 32.065 > 29 58 S 0.16128319564087 0.08050218574332 0.54927876913180 32.065 > 29 59 S 0.66128319564087 0.41949781425668 0.20072123086819 32.065 > 30 60 S 0.66128319564087 0.41949781425668 0.70072123086819 32.065 > 30 61 S 0.41949781425668 0.33871680435913 0.29927876913181 32.065 > 31 62 S 0.41949781425668 0.33871680435913 0.79927876913181 32.065 > 31 63 S 0.58050218574332 0.66128319564087 0.29927876913181 32.065 > 32 64 S 0.58050218574332 0.66128319564087 0.79927876913181 32.065 > 32 *65 S 0.48921356508122 0.68438598225709 0.00556715523598 32.065 > 33 66 S 0.48921356508122 0.68438598225709 0.50556715523598 32.065 > 33 67 S 0.68438598225709 0.51078643491878 0.49443284476402 32.065 > 34 68 S 0.68438598225709 0.51078643491878 0.99443284476402 32.065 > 34 69 S 0.31561401774291 0.48921356508122 0.49443284476402 32.065 > 35 70 S 0.31561401774291 0.48921356508122 0.99443284476402 32.065 > 35 71 S 0.51078643491878 0.31561401774291 0.00556715523598 32.065 > 36 72 S 0.51078643491878 0.31561401774291 0.50556715523598 32.065 > 36 73 S 0.01078643491878 0.18438598225709 0.24443284476402 32.065 > 37 74 S 0.01078643491878 0.18438598225709 0.74443284476402 32.065 > 37 75 S 0.98921356508122 0.81561401774291 0.24443284476402 32.065 > 38 76 S 0.98921356508122 0.81561401774291 0.74443284476402 32.065 > 38 77 S 0.18438598225709 0.98921356508122 0.25556715523598 32.065 > 39 78 S 0.18438598225709 0.98921356508122 0.75556715523598 32.065 > 39 79 S 0.81561401774291 0.01078643491878 0.25556715523598 32.065 > 40 80 S 0.81561401774291 0.01078643491878 0.75556715523598 32.065 > 40 *81 S 0.31117739835530 0.87038045055714 0.08637314026479 32.065 > 41 82 S 0.31117739835530 0.87038045055714 0.58637314026479 32.065 > 41 83 S 0.87038045055714 0.68882260164470 0.41362685973521 32.065 > 42 84 S 0.87038045055714 0.68882260164470 0.91362685973521 32.065 > 42 85 S 0.12961954944286 0.31117739835530 0.41362685973521 32.065 > 43 86 S 0.12961954944286 0.31117739835530 0.91362685973521 32.065 > 43 87 S 0.68882260164470 0.12961954944286 0.08637314026479 32.065 > 44 88 S 0.68882260164470 0.12961954944286 0.58637314026479 32.065 > 44 89 S 0.89081292929715 0.38675474676492 0.34002168467373 32.065 > 45 90 S 0.89081292929715 0.38675474676492 0.84002168467372 32.065 > 45 91 S 0.81117739835530 0.62961954944286 0.16362685973521 32.065 > 46 92 S 0.81117739835530 0.62961954944286 0.66362685973521 32.065 > 46 93 S 0.37038045055714 0.81117739835530 0.33637314026479 32.065 > 47 94 S 0.37038045055714 0.81117739835530 0.83637314026479 32.065 > 47 95 S 0.62961954944286 0.18882260164470 0.33637314026479 32.065 > 48 96 S 0.62961954944286 0.18882260164470 0.83637314026479 32.065 > 48 97 S 0.33871680435913 0.58050218574332 0.20072123086819 32.065 > 49 98 S 0.33871680435913 0.58050218574332 0.70072123086819 32.065 > 49 99 S 0.60918707070285 0.88675474676491 0.40997831532627 32.065 > 50 100 S 0.60918707070285 0.88675474676491 0.90997831532628 32.065 > 50 101 S 0.39081292929715 0.11324525323508 0.40997831532627 32.065 > 51 102 S 0.39081292929715 0.11324525323508 0.90997831532628 32.065 > 51 103 S 0.88675474676491 0.39081292929715 0.09002168467372 32.065 > 52 104 S 0.88675474676491 0.39081292929715 0.59002168467372 32.065 > 52 105 S 0.38675474676492 0.10918707070285 0.15997831532627 32.065 > 53 106 S 0.38675474676492 0.10918707070285 0.65997831532628 32.065 > 53 107 S 0.61324525323509 0.89081292929715 0.15997831532627 32.065 > 54 108 S 0.61324525323509 0.89081292929715 0.65997831532628 32.065 > 54 109 S 0.10918707070285 0.61324525323509 0.34002168467373 32.065 > 55 110 S 0.10918707070285 0.61324525323509 0.84002168467372 32.065 > 55 111 S 0.18882260164470 0.37038045055714 0.16362685973521 32.065 > 56 112 S 0.18882260164470 0.37038045055714 0.66362685973521 32.065 > 56 *113 V 0.26140925004026 0.01117724406830 0.13825216312886 50.941 > 57 114 V 0.26140925004026 0.01117724406830 0.63825216312886 50.941 > 57 115 V 0.48882275593170 0.23859074995974 0.38825216312886 50.941 > 58 116 V 0.48882275593170 0.23859074995974 0.88825216312886 50.941 > 58 117 V 0.51117724406830 0.76140925004026 0.38825216312886 50.941 > 59 118 V 0.51117724406830 0.76140925004026 0.88825216312886 50.941 > 59 119 V 0.76140925004026 0.48882275593170 0.11174783687114 50.941 > 60 120 V 0.76140925004026 0.48882275593170 0.61174783687114 50.941 > 60 121 V 0.23859074995974 0.51117724406830 0.11174783687114 50.941 > 61 122 V 0.23859074995974 0.51117724406830 0.61174783687114 50.941 > 61 123 V 0.73859074995974 0.98882275593170 0.13825216312886 50.941 > 62 124 V 0.73859074995974 0.98882275593170 0.63825216312886 50.941 > 62 125 V 0.98882275593170 0.26140925004026 0.36174783687114 50.941 > 63 126 V 0.98882275593170 0.26140925004026 0.86174783687114 50.941 > 63 127 V 0.01117724406830 0.73859074995974 0.36174783687114 50.941 > 64 128 V 0.01117724406830 0.73859074995974 0.86174783687114 50.941 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3189686 0.0000000 0.0000000 0.0000000 5.3189686 0.0000000 0.0000000 0.0000000 5.3821933 -------------------------- Born effective charges -------------------------- 1 Na 1.2387611 -0.1321020 -0.0000000 -0.3358510 0.8946514 0.0000000 -0.0000000 0.0000000 1.1389542 2 Na 0.8946514 0.3358510 -0.0000000 0.1321020 1.2387611 0.0000000 -0.0000000 0.0000000 1.1389542 3 Na 1.2387611 0.1321020 -0.0000000 0.3358510 0.8946514 0.0000000 -0.0000000 0.0000000 1.1389542 4 Na 0.8946514 -0.3358510 -0.0000000 -0.1321020 1.2387611 0.0000000 -0.0000000 0.0000000 1.1389542 5 Na 1.6393382 -0.1310822 -0.0000000 -0.0686324 1.2669368 0.0000000 -0.0000000 0.0000000 1.0034967 6 Na 1.2669368 0.0686324 -0.0000000 0.1310822 1.6393382 0.0000000 -0.0000000 0.0000000 1.0034967 7 Na 1.6393382 0.1310822 -0.0000000 0.0686324 1.2669368 0.0000000 -0.0000000 0.0000000 1.0034967 8 Na 1.2669368 -0.0686324 -0.0000000 -0.1310822 1.6393382 0.0000000 -0.0000000 0.0000000 1.0034967 9 Na 1.2179708 0.3591909 0.0718907 0.1996413 1.1799972 -0.2498855 0.0280009 0.1514480 1.4672009 10 Na 1.1799972 -0.1996413 0.2498855 -0.3591909 1.2179708 0.0718907 -0.1514480 0.0280009 1.4672009 11 Na 1.1799972 -0.1996413 -0.2498855 -0.3591909 1.2179708 -0.0718907 0.1514480 -0.0280009 1.4672009 12 Na 1.2179708 0.3591909 -0.0718907 0.1996413 1.1799972 0.2498855 -0.0280009 -0.1514480 1.4672009 13 Na 1.2179708 -0.3591909 0.0718907 -0.1996413 1.1799972 0.2498855 0.0280009 -0.1514480 1.4672009 14 Na 1.2179708 -0.3591909 -0.0718907 -0.1996413 1.1799972 -0.2498855 -0.0280009 0.1514480 1.4672009 15 Na 1.1799972 0.1996413 -0.2498855 0.3591909 1.2179708 0.0718907 0.1514480 0.0280009 1.4672009 16 Na 1.1799972 0.1996413 0.2498855 0.3591909 1.2179708 -0.0718907 -0.1514480 -0.0280009 1.4672009 17 Na 1.1175911 0.2435865 -0.0736648 0.1853062 1.3258865 0.0034869 -0.2030280 0.0567231 1.0172458 18 Na 1.3258865 -0.1853062 -0.0034869 -0.2435865 1.1175911 -0.0736648 -0.0567231 -0.2030280 1.0172458 19 Na 1.3258865 -0.1853062 0.0034869 -0.2435865 1.1175911 0.0736648 0.0567231 0.2030280 1.0172458 20 Na 1.1175911 0.2435865 0.0736648 0.1853062 1.3258865 -0.0034869 0.2030280 -0.0567231 1.0172458 21 Na 1.1175911 -0.2435865 -0.0736648 -0.1853062 1.3258865 -0.0034869 -0.2030280 -0.0567231 1.0172458 22 Na 1.1175911 -0.2435865 0.0736648 -0.1853062 1.3258865 0.0034869 0.2030280 0.0567231 1.0172458 23 Na 1.3258865 0.1853062 0.0034869 0.2435865 1.1175911 -0.0736648 0.0567231 -0.2030280 1.0172458 24 Na 1.3258865 0.1853062 -0.0034869 0.2435865 1.1175911 0.0736648 -0.0567231 0.2030280 1.0172458 25 S -2.2816351 1.1417999 -0.2496358 1.0742307 -1.4856530 0.1388667 -0.2882718 0.2163264 -0.7503560 26 S -1.2181223 -0.6564729 0.7479586 -0.6263743 -1.5995871 0.8539588 0.6120547 1.0079875 -1.6935529 27 S -1.2181223 -0.6564729 -0.7479586 -0.6263743 -1.5995871 -0.8539588 -0.6120547 -1.0079875 -1.6935529 28 S -1.5995871 0.6263743 0.8539588 0.6564729 -1.2181223 -0.7479586 1.0079875 -0.6120547 -1.6935529 29 S -1.5995871 0.6263743 -0.8539588 0.6564729 -1.2181223 0.7479586 -1.0079875 0.6120547 -1.6935529 30 S -1.5995871 -0.6263743 0.8539588 -0.6564729 -1.2181223 0.7479586 1.0079875 0.6120547 -1.6935529 31 S -1.2181223 0.6564729 -0.7479586 0.6263743 -1.5995871 0.8539588 -0.6120547 1.0079875 -1.6935529 32 S -1.2181223 0.6564729 0.7479586 0.6263743 -1.5995871 -0.8539588 0.6120547 -1.0079875 -1.6935529 33 S -0.6817117 -0.1619287 0.3371286 -0.0256621 -1.1844124 1.0166542 0.3274176 1.2768127 -2.7714976 34 S -1.1844124 0.0256621 -1.0166542 0.1619287 -0.6817117 0.3371286 -1.2768127 0.3274176 -2.7714976 35 S -1.1844124 0.0256621 1.0166542 0.1619287 -0.6817117 -0.3371286 1.2768127 -0.3274176 -2.7714976 36 S -0.6817117 -0.1619287 -0.3371286 -0.0256621 -1.1844124 -1.0166542 -0.3274176 -1.2768127 -2.7714976 37 S -0.6817117 0.1619287 0.3371286 0.0256621 -1.1844124 -1.0166542 0.3274176 -1.2768127 -2.7714976 38 S -0.6817117 0.1619287 -0.3371286 0.0256621 -1.1844124 1.0166542 -0.3274176 1.2768127 -2.7714976 39 S -1.1844124 -0.0256621 1.0166542 -0.1619287 -0.6817117 0.3371286 1.2768127 0.3274176 -2.7714976 40 S -1.1844124 -0.0256621 -1.0166542 -0.1619287 -0.6817117 -0.3371286 -1.2768127 -0.3274176 -2.7714976 41 S -0.9382071 0.7213363 0.3007031 0.5221010 -2.7045758 -0.7094786 0.2933163 -0.9102010 -1.1307572 42 S -2.7045758 -0.5221010 0.7094786 -0.7213363 -0.9382071 0.3007031 0.9102010 0.2933163 -1.1307572 43 S -2.7045758 -0.5221010 -0.7094786 -0.7213363 -0.9382071 -0.3007031 -0.9102010 -0.2933163 -1.1307572 44 S -0.9382071 0.7213363 -0.3007031 0.5221010 -2.7045758 0.7094786 -0.2933163 0.9102010 -1.1307572 45 S -1.4856530 1.0742307 -0.1388667 1.1417999 -2.2816351 0.2496358 -0.2163264 0.2882718 -0.7503560 46 S -0.9382071 -0.7213363 -0.3007031 -0.5221010 -2.7045758 -0.7094786 -0.2933163 -0.9102010 -1.1307572 47 S -2.7045758 0.5221010 -0.7094786 0.7213363 -0.9382071 0.3007031 -0.9102010 0.2933163 -1.1307572 48 S -2.7045758 0.5221010 0.7094786 0.7213363 -0.9382071 -0.3007031 0.9102010 -0.2933163 -1.1307572 49 S -1.5995871 -0.6263743 -0.8539588 -0.6564729 -1.2181223 -0.7479586 -1.0079875 -0.6120547 -1.6935529 50 S -1.4856530 -1.0742307 -0.1388667 -1.1417999 -2.2816351 -0.2496358 -0.2163264 -0.2882718 -0.7503560 51 S -1.4856530 -1.0742307 0.1388667 -1.1417999 -2.2816351 0.2496358 0.2163264 0.2882718 -0.7503560 52 S -2.2816351 1.1417999 0.2496358 1.0742307 -1.4856530 -0.1388667 0.2882718 -0.2163264 -0.7503560 53 S -2.2816351 -1.1417999 -0.2496358 -1.0742307 -1.4856530 -0.1388667 -0.2882718 -0.2163264 -0.7503560 54 S -2.2816351 -1.1417999 0.2496358 -1.0742307 -1.4856530 0.1388667 0.2882718 0.2163264 -0.7503560 55 S -1.4856530 1.0742307 0.1388667 1.1417999 -2.2816351 -0.2496358 0.2163264 -0.2882718 -0.7503560 56 S -0.9382071 -0.7213363 0.3007031 -0.5221010 -2.7045758 0.7094786 0.2933163 0.9102010 -1.1307572 57 V 2.3356153 0.0236798 -0.1575631 -0.1086328 2.3969996 -0.2184208 -0.0849281 0.0161283 2.7904916 58 V 2.3969996 -0.1086328 0.2184208 0.0236798 2.3356153 0.1575631 -0.0161283 0.0849281 2.7904916 59 V 2.3969996 -0.1086328 -0.2184208 0.0236798 2.3356153 -0.1575631 0.0161283 -0.0849281 2.7904916 60 V 2.3356153 -0.0236798 0.1575631 0.1086328 2.3969996 -0.2184208 0.0849281 0.0161283 2.7904916 61 V 2.3356153 -0.0236798 -0.1575631 0.1086328 2.3969996 0.2184208 -0.0849281 -0.0161283 2.7904916 62 V 2.3356153 0.0236798 0.1575631 -0.1086328 2.3969996 0.2184208 0.0849281 -0.0161283 2.7904916 63 V 2.3969996 0.1086328 -0.2184208 -0.0236798 2.3356153 0.1575631 0.0161283 0.0849281 2.7904916 64 V 2.3969996 0.1086328 0.2184208 -0.0236798 2.3356153 -0.1575631 -0.0161283 -0.0849281 2.7904916 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4710 Number of blocks in projector: 4710 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 2016 Use submatrix version of eigh solver. (1) Block: 500 / 2016 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 2016 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2016 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 2016 / 2016 (2) Block: 250 / 516 (2) 224 eigenvectors found. (2) Block: 516 / 516 (2) 238 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 488 eigenvectors found. (1) Complementary block size: 110 (1) Compute compressed projector. (1) Use standard solver. (1) 82 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1104 / 1104 (1) 90 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 1036 Use submatrix version of eigh solver. (1) Block: 500 / 1036 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1036 / 1036 (2) Block: 250 / 536 (2) 236 eigenvectors found. (2) Block: 536 / 536 (2) 276 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 522 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 554 Use submatrix version of eigh solver. (1) Block: 554 / 554 (2) Block: 250 / 554 (2) 241 eigenvectors found. (2) Block: 500 / 554 (2) 243 eigenvectors found. (2) Block: 554 / 554 (2) 47 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 545 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4710, 4637), data: False |-- (554, 545), data: False |-- (554, 545), data: False |-- (554, 14), data: (554, 23) @ (23, 14) |-- (54, 47), data: True |-- (250, 243), data: True |-- (250, 241), data: True |-- (1036, 1018), data: False |-- (1036, 14), data: (1036, 32) @ (32, 14) |-- (536, 522), data: False |-- (536, 10), data: (536, 24) @ (24, 10) |-- (286, 276), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1104, 1086), data: False |-- (1104, 28), data: (1104, 46) @ (46, 28) |-- (104, 90), data: True |-- (500, 486), data: False |-- (500, 10), data: (500, 24) @ (24, 10) |-- (250, 240), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (2016, 1988), data: False |-- (2016, 82), data: (2016, 110) @ (110, 82) |-- (516, 488), data: False |-- (516, 26), data: (516, 54) @ (54, 26) |-- (266, 238), data: True |-- (250, 224), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 474), data: False |-- (500, 20), data: (500, 46) @ (46, 20) |-- (250, 230), data: True |-- (250, 224), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 224), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.328 Solver_block: 200 / 960 - Time: 1.164 Solver_block: 300 / 960 - Time: 1.162 Solver_block: 400 / 960 - Time: 1.161 Solver_block: 500 / 960 - Time: 1.166 Solver_block: 600 / 960 - Time: 1.164 Solver_block: 700 / 960 - Time: 1.170 Solver_block: 800 / 960 - Time: 1.171 Solver_block: 900 / 960 - Time: 1.166 Solver_block: 960 / 960 - Time: 0.815 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.789 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4710 Number of blocks in projector: 4710 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 2016 Use submatrix version of eigh solver. (1) Block: 500 / 2016 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 2016 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2016 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 2016 / 2016 (2) Block: 250 / 516 (2) 224 eigenvectors found. (2) Block: 516 / 516 (2) 238 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 488 eigenvectors found. (1) Complementary block size: 110 (1) Compute compressed projector. (1) Use standard solver. (1) 82 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1104 / 1104 (1) 90 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 1036 Use submatrix version of eigh solver. (1) Block: 500 / 1036 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1036 / 1036 (2) Block: 250 / 536 (2) 236 eigenvectors found. (2) Block: 536 / 536 (2) 276 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 522 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 554 Use submatrix version of eigh solver. (1) Block: 554 / 554 (2) Block: 250 / 554 (2) 241 eigenvectors found. (2) Block: 500 / 554 (2) 243 eigenvectors found. (2) Block: 554 / 554 (2) 47 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 545 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4710, 4637), data: False |-- (554, 545), data: False |-- (554, 545), data: False |-- (554, 14), data: (554, 23) @ (23, 14) |-- (54, 47), data: True |-- (250, 243), data: True |-- (250, 241), data: True |-- (1036, 1018), data: False |-- (1036, 14), data: (1036, 32) @ (32, 14) |-- (536, 522), data: False |-- (536, 10), data: (536, 24) @ (24, 10) |-- (286, 276), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1104, 1086), data: False |-- (1104, 28), data: (1104, 46) @ (46, 28) |-- (104, 90), data: True |-- (500, 486), data: False |-- (500, 10), data: (500, 24) @ (24, 10) |-- (250, 240), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (2016, 1988), data: False |-- (2016, 82), data: (2016, 110) @ (110, 82) |-- (516, 488), data: False |-- (516, 26), data: (516, 54) @ (54, 26) |-- (266, 238), data: True |-- (250, 224), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 474), data: False |-- (500, 20), data: (500, 46) @ (46, 20) |-- (250, 230), data: True |-- (250, 224), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 224), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:54:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:54:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.367222650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.367222650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.849284060000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.07460289100142 22.990 2 Na 0.00000000000000 0.50000000000000 0.92539710899858 22.990 3 Na 0.00000000000000 0.50000000000000 0.42539710899858 22.990 4 Na 0.50000000000000 0.00000000000000 0.57460289100142 22.990 5 Na 0.50000000000000 0.50000000000000 0.21456520835773 22.990 6 Na 0.50000000000000 0.50000000000000 0.78543479164227 22.990 7 Na 0.00000000000000 0.00000000000000 0.28543479164227 22.990 8 Na 0.00000000000000 0.00000000000000 0.71456520835773 22.990 9 Na 0.45503085757147 0.75549071920705 0.35048220436387 22.990 10 Na 0.75549071920705 0.54496914242853 0.64951779563613 22.990 11 Na 0.24450928079296 0.45503085757147 0.64951779563613 22.990 12 Na 0.54496914242853 0.24450928079296 0.35048220436387 22.990 13 Na 0.04496914242853 0.25549071920705 0.14951779563613 22.990 14 Na 0.95503085757147 0.74450928079295 0.14951779563613 22.990 15 Na 0.25549071920705 0.95503085757147 0.85048220436387 22.990 16 Na 0.74450928079295 0.04496914242853 0.85048220436387 22.990 17 Na 0.19912300099044 0.75518604651067 0.43354836448534 22.990 18 Na 0.75518604651067 0.80087699900956 0.56645163551466 22.990 19 Na 0.24481395348933 0.19912300099044 0.56645163551466 22.990 20 Na 0.80087699900956 0.24481395348933 0.43354836448534 22.990 21 Na 0.30087699900956 0.25518604651067 0.06645163551466 22.990 22 Na 0.69912300099044 0.74481395348933 0.06645163551466 22.990 23 Na 0.25518604651067 0.69912300099044 0.93354836448534 22.990 24 Na 0.74481395348933 0.30087699900956 0.93354836448534 22.990 25 S 0.11324525323508 0.60918707070285 0.18004336934745 32.065 26 S 0.91949781425668 0.16128319564087 0.90144246173639 32.065 27 S 0.08050218574332 0.83871680435913 0.90144246173639 32.065 28 S 0.83871680435913 0.91949781425668 0.09855753826361 32.065 29 S 0.16128319564087 0.08050218574332 0.09855753826361 32.065 30 S 0.66128319564087 0.41949781425668 0.40144246173639 32.065 31 S 0.41949781425668 0.33871680435913 0.59855753826361 32.065 32 S 0.58050218574332 0.66128319564087 0.59855753826361 32.065 33 S 0.48921356508122 0.68438598225709 0.01113431047196 32.065 34 S 0.68438598225709 0.51078643491878 0.98886568952804 32.065 35 S 0.31561401774291 0.48921356508122 0.98886568952804 32.065 36 S 0.51078643491878 0.31561401774291 0.01113431047196 32.065 37 S 0.01078643491878 0.18438598225709 0.48886568952804 32.065 38 S 0.98921356508122 0.81561401774291 0.48886568952804 32.065 39 S 0.18438598225709 0.98921356508122 0.51113431047196 32.065 40 S 0.81561401774291 0.01078643491878 0.51113431047196 32.065 41 S 0.31117739835530 0.87038045055714 0.17274628052957 32.065 42 S 0.87038045055714 0.68882260164470 0.82725371947043 32.065 43 S 0.12961954944286 0.31117739835530 0.82725371947043 32.065 44 S 0.68882260164470 0.12961954944286 0.17274628052957 32.065 45 S 0.89081292929715 0.38675474676492 0.68004336934745 32.065 46 S 0.81117739835530 0.62961954944286 0.32725371947043 32.065 47 S 0.37038045055714 0.81117739835530 0.67274628052957 32.065 48 S 0.62961954944286 0.18882260164470 0.67274628052957 32.065 49 S 0.33871680435913 0.58050218574332 0.40144246173639 32.065 50 S 0.60918707070285 0.88675474676491 0.81995663065255 32.065 51 S 0.39081292929715 0.11324525323508 0.81995663065255 32.065 52 S 0.88675474676491 0.39081292929715 0.18004336934745 32.065 53 S 0.38675474676492 0.10918707070285 0.31995663065255 32.065 54 S 0.61324525323509 0.89081292929715 0.31995663065255 32.065 55 S 0.10918707070285 0.61324525323509 0.68004336934745 32.065 56 S 0.18882260164470 0.37038045055714 0.32725371947043 32.065 57 V 0.26140925004026 0.01117724406830 0.27650432625772 50.941 58 V 0.48882275593170 0.23859074995974 0.77650432625772 50.941 59 V 0.51117724406830 0.76140925004026 0.77650432625772 50.941 60 V 0.76140925004026 0.48882275593170 0.22349567374228 50.941 61 V 0.23859074995974 0.51117724406830 0.22349567374228 50.941 62 V 0.73859074995974 0.98882275593170 0.27650432625772 50.941 63 V 0.98882275593170 0.26140925004026 0.72349567374228 50.941 64 V 0.01117724406830 0.73859074995974 0.72349567374228 50.941 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.367222650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.367222650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.698568119999999 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.03730144550071 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.53730144550071 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.46269855449929 22.990 > 3 4 Na 0.00000000000000 0.50000000000000 0.96269855449929 22.990 > 3 5 Na 0.00000000000000 0.50000000000000 0.21269855449929 22.990 > 5 6 Na 0.00000000000000 0.50000000000000 0.71269855449929 22.990 > 5 7 Na 0.50000000000000 0.00000000000000 0.28730144550071 22.990 > 7 8 Na 0.50000000000000 0.00000000000000 0.78730144550071 22.990 > 7 9 Na 0.50000000000000 0.50000000000000 0.10728260417886 22.990 > 9 10 Na 0.50000000000000 0.50000000000000 0.60728260417886 22.990 > 9 11 Na 0.50000000000000 0.50000000000000 0.39271739582114 22.990 > 11 12 Na 0.50000000000000 0.50000000000000 0.89271739582114 22.990 > 11 13 Na 0.00000000000000 0.00000000000000 0.14271739582114 22.990 > 13 14 Na 0.00000000000000 0.00000000000000 0.64271739582114 22.990 > 13 15 Na 0.00000000000000 0.00000000000000 0.35728260417886 22.990 > 15 16 Na 0.00000000000000 0.00000000000000 0.85728260417886 22.990 > 15 17 Na 0.45503085757147 0.75549071920705 0.17524110218193 22.990 > 17 18 Na 0.45503085757147 0.75549071920705 0.67524110218193 22.990 > 17 19 Na 0.75549071920705 0.54496914242853 0.32475889781807 22.990 > 19 20 Na 0.75549071920705 0.54496914242853 0.82475889781807 22.990 > 19 21 Na 0.24450928079296 0.45503085757147 0.32475889781807 22.990 > 21 22 Na 0.24450928079296 0.45503085757147 0.82475889781807 22.990 > 21 23 Na 0.54496914242853 0.24450928079296 0.17524110218193 22.990 > 23 24 Na 0.54496914242853 0.24450928079296 0.67524110218193 22.990 > 23 25 Na 0.04496914242853 0.25549071920705 0.07475889781807 22.990 > 25 26 Na 0.04496914242853 0.25549071920705 0.57475889781807 22.990 > 25 27 Na 0.95503085757147 0.74450928079295 0.07475889781807 22.990 > 27 28 Na 0.95503085757147 0.74450928079295 0.57475889781807 22.990 > 27 29 Na 0.25549071920705 0.95503085757147 0.42524110218193 22.990 > 29 30 Na 0.25549071920705 0.95503085757147 0.92524110218193 22.990 > 29 31 Na 0.74450928079295 0.04496914242853 0.42524110218193 22.990 > 31 32 Na 0.74450928079295 0.04496914242853 0.92524110218193 22.990 > 31 33 Na 0.19912300099044 0.75518604651067 0.21677418224267 22.990 > 33 34 Na 0.19912300099044 0.75518604651067 0.71677418224267 22.990 > 33 35 Na 0.75518604651067 0.80087699900956 0.28322581775733 22.990 > 35 36 Na 0.75518604651067 0.80087699900956 0.78322581775733 22.990 > 35 37 Na 0.24481395348933 0.19912300099044 0.28322581775733 22.990 > 37 38 Na 0.24481395348933 0.19912300099044 0.78322581775733 22.990 > 37 39 Na 0.80087699900956 0.24481395348933 0.21677418224267 22.990 > 39 40 Na 0.80087699900956 0.24481395348933 0.71677418224267 22.990 > 39 41 Na 0.30087699900956 0.25518604651067 0.03322581775733 22.990 > 41 42 Na 0.30087699900956 0.25518604651067 0.53322581775733 22.990 > 41 43 Na 0.69912300099044 0.74481395348933 0.03322581775733 22.990 > 43 44 Na 0.69912300099044 0.74481395348933 0.53322581775733 22.990 > 43 45 Na 0.25518604651067 0.69912300099044 0.46677418224267 22.990 > 45 46 Na 0.25518604651067 0.69912300099044 0.96677418224267 22.990 > 45 47 Na 0.74481395348933 0.30087699900956 0.46677418224267 22.990 > 47 48 Na 0.74481395348933 0.30087699900956 0.96677418224267 22.990 > 47 49 S 0.11324525323508 0.60918707070285 0.09002168467372 32.065 > 49 50 S 0.11324525323508 0.60918707070285 0.59002168467372 32.065 > 49 51 S 0.91949781425668 0.16128319564087 0.45072123086819 32.065 > 51 52 S 0.91949781425668 0.16128319564087 0.95072123086819 32.065 > 51 53 S 0.08050218574332 0.83871680435913 0.45072123086819 32.065 > 53 54 S 0.08050218574332 0.83871680435913 0.95072123086819 32.065 > 53 55 S 0.83871680435913 0.91949781425668 0.04927876913180 32.065 > 55 56 S 0.83871680435913 0.91949781425668 0.54927876913180 32.065 > 55 57 S 0.16128319564087 0.08050218574332 0.04927876913180 32.065 > 57 58 S 0.16128319564087 0.08050218574332 0.54927876913180 32.065 > 57 59 S 0.66128319564087 0.41949781425668 0.20072123086819 32.065 > 59 60 S 0.66128319564087 0.41949781425668 0.70072123086819 32.065 > 59 61 S 0.41949781425668 0.33871680435913 0.29927876913181 32.065 > 61 62 S 0.41949781425668 0.33871680435913 0.79927876913181 32.065 > 61 63 S 0.58050218574332 0.66128319564087 0.29927876913181 32.065 > 63 64 S 0.58050218574332 0.66128319564087 0.79927876913181 32.065 > 63 65 S 0.48921356508122 0.68438598225709 0.00556715523598 32.065 > 65 66 S 0.48921356508122 0.68438598225709 0.50556715523598 32.065 > 65 67 S 0.68438598225709 0.51078643491878 0.49443284476402 32.065 > 67 68 S 0.68438598225709 0.51078643491878 0.99443284476402 32.065 > 67 69 S 0.31561401774291 0.48921356508122 0.49443284476402 32.065 > 69 70 S 0.31561401774291 0.48921356508122 0.99443284476402 32.065 > 69 71 S 0.51078643491878 0.31561401774291 0.00556715523598 32.065 > 71 72 S 0.51078643491878 0.31561401774291 0.50556715523598 32.065 > 71 73 S 0.01078643491878 0.18438598225709 0.24443284476402 32.065 > 73 74 S 0.01078643491878 0.18438598225709 0.74443284476402 32.065 > 73 75 S 0.98921356508122 0.81561401774291 0.24443284476402 32.065 > 75 76 S 0.98921356508122 0.81561401774291 0.74443284476402 32.065 > 75 77 S 0.18438598225709 0.98921356508122 0.25556715523598 32.065 > 77 78 S 0.18438598225709 0.98921356508122 0.75556715523598 32.065 > 77 79 S 0.81561401774291 0.01078643491878 0.25556715523598 32.065 > 79 80 S 0.81561401774291 0.01078643491878 0.75556715523598 32.065 > 79 81 S 0.31117739835530 0.87038045055714 0.08637314026479 32.065 > 81 82 S 0.31117739835530 0.87038045055714 0.58637314026479 32.065 > 81 83 S 0.87038045055714 0.68882260164470 0.41362685973521 32.065 > 83 84 S 0.87038045055714 0.68882260164470 0.91362685973521 32.065 > 83 85 S 0.12961954944286 0.31117739835530 0.41362685973521 32.065 > 85 86 S 0.12961954944286 0.31117739835530 0.91362685973521 32.065 > 85 87 S 0.68882260164470 0.12961954944286 0.08637314026479 32.065 > 87 88 S 0.68882260164470 0.12961954944286 0.58637314026479 32.065 > 87 89 S 0.89081292929715 0.38675474676492 0.34002168467373 32.065 > 89 90 S 0.89081292929715 0.38675474676492 0.84002168467372 32.065 > 89 91 S 0.81117739835530 0.62961954944286 0.16362685973521 32.065 > 91 92 S 0.81117739835530 0.62961954944286 0.66362685973521 32.065 > 91 93 S 0.37038045055714 0.81117739835530 0.33637314026479 32.065 > 93 94 S 0.37038045055714 0.81117739835530 0.83637314026479 32.065 > 93 95 S 0.62961954944286 0.18882260164470 0.33637314026479 32.065 > 95 96 S 0.62961954944286 0.18882260164470 0.83637314026479 32.065 > 95 97 S 0.33871680435913 0.58050218574332 0.20072123086819 32.065 > 97 98 S 0.33871680435913 0.58050218574332 0.70072123086819 32.065 > 97 99 S 0.60918707070285 0.88675474676491 0.40997831532627 32.065 > 99 100 S 0.60918707070285 0.88675474676491 0.90997831532628 32.065 > 99 101 S 0.39081292929715 0.11324525323508 0.40997831532627 32.065 > 101 102 S 0.39081292929715 0.11324525323508 0.90997831532628 32.065 > 101 103 S 0.88675474676491 0.39081292929715 0.09002168467372 32.065 > 103 104 S 0.88675474676491 0.39081292929715 0.59002168467372 32.065 > 103 105 S 0.38675474676492 0.10918707070285 0.15997831532627 32.065 > 105 106 S 0.38675474676492 0.10918707070285 0.65997831532628 32.065 > 105 107 S 0.61324525323509 0.89081292929715 0.15997831532627 32.065 > 107 108 S 0.61324525323509 0.89081292929715 0.65997831532628 32.065 > 107 109 S 0.10918707070285 0.61324525323509 0.34002168467373 32.065 > 109 110 S 0.10918707070285 0.61324525323509 0.84002168467372 32.065 > 109 111 S 0.18882260164470 0.37038045055714 0.16362685973521 32.065 > 111 112 S 0.18882260164470 0.37038045055714 0.66362685973521 32.065 > 111 113 V 0.26140925004026 0.01117724406830 0.13825216312886 50.941 > 113 114 V 0.26140925004026 0.01117724406830 0.63825216312886 50.941 > 113 115 V 0.48882275593170 0.23859074995974 0.38825216312886 50.941 > 115 116 V 0.48882275593170 0.23859074995974 0.88825216312886 50.941 > 115 117 V 0.51117724406830 0.76140925004026 0.38825216312886 50.941 > 117 118 V 0.51117724406830 0.76140925004026 0.88825216312886 50.941 > 117 119 V 0.76140925004026 0.48882275593170 0.11174783687114 50.941 > 119 120 V 0.76140925004026 0.48882275593170 0.61174783687114 50.941 > 119 121 V 0.23859074995974 0.51117724406830 0.11174783687114 50.941 > 121 122 V 0.23859074995974 0.51117724406830 0.61174783687114 50.941 > 121 123 V 0.73859074995974 0.98882275593170 0.13825216312886 50.941 > 123 124 V 0.73859074995974 0.98882275593170 0.63825216312886 50.941 > 123 125 V 0.98882275593170 0.26140925004026 0.36174783687114 50.941 > 125 126 V 0.98882275593170 0.26140925004026 0.86174783687114 50.941 > 125 127 V 0.01117724406830 0.73859074995974 0.36174783687114 50.941 > 127 128 V 0.01117724406830 0.73859074995974 0.86174783687114 50.941 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3189686 0.0000000 0.0000000 0.0000000 5.3189686 0.0000000 0.0000000 0.0000000 5.3821933 -------------------------- Born effective charges -------------------------- 1 Na 1.2387611 -0.1321020 -0.0000000 -0.3358510 0.8946514 0.0000000 -0.0000000 0.0000000 1.1389542 2 Na 0.8946514 0.3358510 -0.0000000 0.1321020 1.2387611 0.0000000 -0.0000000 0.0000000 1.1389542 3 Na 1.2387611 0.1321020 -0.0000000 0.3358510 0.8946514 0.0000000 -0.0000000 0.0000000 1.1389542 4 Na 0.8946514 -0.3358510 -0.0000000 -0.1321020 1.2387611 0.0000000 -0.0000000 0.0000000 1.1389542 5 Na 1.6393382 -0.1310822 -0.0000000 -0.0686324 1.2669368 0.0000000 -0.0000000 0.0000000 1.0034967 6 Na 1.2669368 0.0686324 -0.0000000 0.1310822 1.6393382 0.0000000 -0.0000000 0.0000000 1.0034967 7 Na 1.6393382 0.1310822 -0.0000000 0.0686324 1.2669368 0.0000000 -0.0000000 0.0000000 1.0034967 8 Na 1.2669368 -0.0686324 -0.0000000 -0.1310822 1.6393382 0.0000000 -0.0000000 0.0000000 1.0034967 9 Na 1.2179708 0.3591909 0.0718907 0.1996413 1.1799972 -0.2498855 0.0280009 0.1514480 1.4672009 10 Na 1.1799972 -0.1996413 0.2498855 -0.3591909 1.2179708 0.0718907 -0.1514480 0.0280009 1.4672009 11 Na 1.1799972 -0.1996413 -0.2498855 -0.3591909 1.2179708 -0.0718907 0.1514480 -0.0280009 1.4672009 12 Na 1.2179708 0.3591909 -0.0718907 0.1996413 1.1799972 0.2498855 -0.0280009 -0.1514480 1.4672009 13 Na 1.2179708 -0.3591909 0.0718907 -0.1996413 1.1799972 0.2498855 0.0280009 -0.1514480 1.4672009 14 Na 1.2179708 -0.3591909 -0.0718907 -0.1996413 1.1799972 -0.2498855 -0.0280009 0.1514480 1.4672009 15 Na 1.1799972 0.1996413 -0.2498855 0.3591909 1.2179708 0.0718907 0.1514480 0.0280009 1.4672009 16 Na 1.1799972 0.1996413 0.2498855 0.3591909 1.2179708 -0.0718907 -0.1514480 -0.0280009 1.4672009 17 Na 1.1175911 0.2435865 -0.0736648 0.1853062 1.3258865 0.0034869 -0.2030280 0.0567231 1.0172458 18 Na 1.3258865 -0.1853062 -0.0034869 -0.2435865 1.1175911 -0.0736648 -0.0567231 -0.2030280 1.0172458 19 Na 1.3258865 -0.1853062 0.0034869 -0.2435865 1.1175911 0.0736648 0.0567231 0.2030280 1.0172458 20 Na 1.1175911 0.2435865 0.0736648 0.1853062 1.3258865 -0.0034869 0.2030280 -0.0567231 1.0172458 21 Na 1.1175911 -0.2435865 -0.0736648 -0.1853062 1.3258865 -0.0034869 -0.2030280 -0.0567231 1.0172458 22 Na 1.1175911 -0.2435865 0.0736648 -0.1853062 1.3258865 0.0034869 0.2030280 0.0567231 1.0172458 23 Na 1.3258865 0.1853062 0.0034869 0.2435865 1.1175911 -0.0736648 0.0567231 -0.2030280 1.0172458 24 Na 1.3258865 0.1853062 -0.0034869 0.2435865 1.1175911 0.0736648 -0.0567231 0.2030280 1.0172458 25 S -2.2816351 1.1417999 -0.2496358 1.0742307 -1.4856530 0.1388667 -0.2882718 0.2163264 -0.7503560 26 S -1.2181223 -0.6564729 0.7479586 -0.6263743 -1.5995871 0.8539588 0.6120547 1.0079875 -1.6935529 27 S -1.2181223 -0.6564729 -0.7479586 -0.6263743 -1.5995871 -0.8539588 -0.6120547 -1.0079875 -1.6935529 28 S -1.5995871 0.6263743 0.8539588 0.6564729 -1.2181223 -0.7479586 1.0079875 -0.6120547 -1.6935529 29 S -1.5995871 0.6263743 -0.8539588 0.6564729 -1.2181223 0.7479586 -1.0079875 0.6120547 -1.6935529 30 S -1.5995871 -0.6263743 0.8539588 -0.6564729 -1.2181223 0.7479586 1.0079875 0.6120547 -1.6935529 31 S -1.2181223 0.6564729 -0.7479586 0.6263743 -1.5995871 0.8539588 -0.6120547 1.0079875 -1.6935529 32 S -1.2181223 0.6564729 0.7479586 0.6263743 -1.5995871 -0.8539588 0.6120547 -1.0079875 -1.6935529 33 S -0.6817117 -0.1619287 0.3371286 -0.0256621 -1.1844124 1.0166542 0.3274176 1.2768127 -2.7714976 34 S -1.1844124 0.0256621 -1.0166542 0.1619287 -0.6817117 0.3371286 -1.2768127 0.3274176 -2.7714976 35 S -1.1844124 0.0256621 1.0166542 0.1619287 -0.6817117 -0.3371286 1.2768127 -0.3274176 -2.7714976 36 S -0.6817117 -0.1619287 -0.3371286 -0.0256621 -1.1844124 -1.0166542 -0.3274176 -1.2768127 -2.7714976 37 S -0.6817117 0.1619287 0.3371286 0.0256621 -1.1844124 -1.0166542 0.3274176 -1.2768127 -2.7714976 38 S -0.6817117 0.1619287 -0.3371286 0.0256621 -1.1844124 1.0166542 -0.3274176 1.2768127 -2.7714976 39 S -1.1844124 -0.0256621 1.0166542 -0.1619287 -0.6817117 0.3371286 1.2768127 0.3274176 -2.7714976 40 S -1.1844124 -0.0256621 -1.0166542 -0.1619287 -0.6817117 -0.3371286 -1.2768127 -0.3274176 -2.7714976 41 S -0.9382071 0.7213363 0.3007031 0.5221010 -2.7045758 -0.7094786 0.2933163 -0.9102010 -1.1307572 42 S -2.7045758 -0.5221010 0.7094786 -0.7213363 -0.9382071 0.3007031 0.9102010 0.2933163 -1.1307572 43 S -2.7045758 -0.5221010 -0.7094786 -0.7213363 -0.9382071 -0.3007031 -0.9102010 -0.2933163 -1.1307572 44 S -0.9382071 0.7213363 -0.3007031 0.5221010 -2.7045758 0.7094786 -0.2933163 0.9102010 -1.1307572 45 S -1.4856530 1.0742307 -0.1388667 1.1417999 -2.2816351 0.2496358 -0.2163264 0.2882718 -0.7503560 46 S -0.9382071 -0.7213363 -0.3007031 -0.5221010 -2.7045758 -0.7094786 -0.2933163 -0.9102010 -1.1307572 47 S -2.7045758 0.5221010 -0.7094786 0.7213363 -0.9382071 0.3007031 -0.9102010 0.2933163 -1.1307572 48 S -2.7045758 0.5221010 0.7094786 0.7213363 -0.9382071 -0.3007031 0.9102010 -0.2933163 -1.1307572 49 S -1.5995871 -0.6263743 -0.8539588 -0.6564729 -1.2181223 -0.7479586 -1.0079875 -0.6120547 -1.6935529 50 S -1.4856530 -1.0742307 -0.1388667 -1.1417999 -2.2816351 -0.2496358 -0.2163264 -0.2882718 -0.7503560 51 S -1.4856530 -1.0742307 0.1388667 -1.1417999 -2.2816351 0.2496358 0.2163264 0.2882718 -0.7503560 52 S -2.2816351 1.1417999 0.2496358 1.0742307 -1.4856530 -0.1388667 0.2882718 -0.2163264 -0.7503560 53 S -2.2816351 -1.1417999 -0.2496358 -1.0742307 -1.4856530 -0.1388667 -0.2882718 -0.2163264 -0.7503560 54 S -2.2816351 -1.1417999 0.2496358 -1.0742307 -1.4856530 0.1388667 0.2882718 0.2163264 -0.7503560 55 S -1.4856530 1.0742307 0.1388667 1.1417999 -2.2816351 -0.2496358 0.2163264 -0.2882718 -0.7503560 56 S -0.9382071 -0.7213363 0.3007031 -0.5221010 -2.7045758 0.7094786 0.2933163 0.9102010 -1.1307572 57 V 2.3356153 0.0236798 -0.1575631 -0.1086328 2.3969996 -0.2184208 -0.0849281 0.0161283 2.7904916 58 V 2.3969996 -0.1086328 0.2184208 0.0236798 2.3356153 0.1575631 -0.0161283 0.0849281 2.7904916 59 V 2.3969996 -0.1086328 -0.2184208 0.0236798 2.3356153 -0.1575631 0.0161283 -0.0849281 2.7904916 60 V 2.3356153 -0.0236798 0.1575631 0.1086328 2.3969996 -0.2184208 0.0849281 0.0161283 2.7904916 61 V 2.3356153 -0.0236798 -0.1575631 0.1086328 2.3969996 0.2184208 -0.0849281 -0.0161283 2.7904916 62 V 2.3356153 0.0236798 0.1575631 -0.1086328 2.3969996 0.2184208 0.0849281 -0.0161283 2.7904916 63 V 2.3969996 0.1086328 -0.2184208 -0.0236798 2.3356153 0.1575631 0.0161283 0.0849281 2.7904916 64 V 2.3969996 0.1086328 0.2184208 -0.0236798 2.3356153 -0.1575631 -0.0161283 -0.0849281 2.7904916 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:54:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:55:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.367222650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.367222650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.849284060000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.07460289100142 22.990 2 Na 0.00000000000000 0.50000000000000 0.92539710899858 22.990 3 Na 0.00000000000000 0.50000000000000 0.42539710899858 22.990 4 Na 0.50000000000000 0.00000000000000 0.57460289100142 22.990 5 Na 0.50000000000000 0.50000000000000 0.21456520835773 22.990 6 Na 0.50000000000000 0.50000000000000 0.78543479164227 22.990 7 Na 0.00000000000000 0.00000000000000 0.28543479164227 22.990 8 Na 0.00000000000000 0.00000000000000 0.71456520835773 22.990 9 Na 0.45503085757147 0.75549071920705 0.35048220436387 22.990 10 Na 0.75549071920705 0.54496914242853 0.64951779563613 22.990 11 Na 0.24450928079296 0.45503085757147 0.64951779563613 22.990 12 Na 0.54496914242853 0.24450928079296 0.35048220436387 22.990 13 Na 0.04496914242853 0.25549071920705 0.14951779563613 22.990 14 Na 0.95503085757147 0.74450928079295 0.14951779563613 22.990 15 Na 0.25549071920705 0.95503085757147 0.85048220436387 22.990 16 Na 0.74450928079295 0.04496914242853 0.85048220436387 22.990 17 Na 0.19912300099044 0.75518604651067 0.43354836448534 22.990 18 Na 0.75518604651067 0.80087699900956 0.56645163551466 22.990 19 Na 0.24481395348933 0.19912300099044 0.56645163551466 22.990 20 Na 0.80087699900956 0.24481395348933 0.43354836448534 22.990 21 Na 0.30087699900956 0.25518604651067 0.06645163551466 22.990 22 Na 0.69912300099044 0.74481395348933 0.06645163551466 22.990 23 Na 0.25518604651067 0.69912300099044 0.93354836448534 22.990 24 Na 0.74481395348933 0.30087699900956 0.93354836448534 22.990 25 S 0.11324525323508 0.60918707070285 0.18004336934745 32.065 26 S 0.91949781425668 0.16128319564087 0.90144246173639 32.065 27 S 0.08050218574332 0.83871680435913 0.90144246173639 32.065 28 S 0.83871680435913 0.91949781425668 0.09855753826361 32.065 29 S 0.16128319564087 0.08050218574332 0.09855753826361 32.065 30 S 0.66128319564087 0.41949781425668 0.40144246173639 32.065 31 S 0.41949781425668 0.33871680435913 0.59855753826361 32.065 32 S 0.58050218574332 0.66128319564087 0.59855753826361 32.065 33 S 0.48921356508122 0.68438598225709 0.01113431047196 32.065 34 S 0.68438598225709 0.51078643491878 0.98886568952804 32.065 35 S 0.31561401774291 0.48921356508122 0.98886568952804 32.065 36 S 0.51078643491878 0.31561401774291 0.01113431047196 32.065 37 S 0.01078643491878 0.18438598225709 0.48886568952804 32.065 38 S 0.98921356508122 0.81561401774291 0.48886568952804 32.065 39 S 0.18438598225709 0.98921356508122 0.51113431047196 32.065 40 S 0.81561401774291 0.01078643491878 0.51113431047196 32.065 41 S 0.31117739835530 0.87038045055714 0.17274628052957 32.065 42 S 0.87038045055714 0.68882260164470 0.82725371947043 32.065 43 S 0.12961954944286 0.31117739835530 0.82725371947043 32.065 44 S 0.68882260164470 0.12961954944286 0.17274628052957 32.065 45 S 0.89081292929715 0.38675474676492 0.68004336934745 32.065 46 S 0.81117739835530 0.62961954944286 0.32725371947043 32.065 47 S 0.37038045055714 0.81117739835530 0.67274628052957 32.065 48 S 0.62961954944286 0.18882260164470 0.67274628052957 32.065 49 S 0.33871680435913 0.58050218574332 0.40144246173639 32.065 50 S 0.60918707070285 0.88675474676491 0.81995663065255 32.065 51 S 0.39081292929715 0.11324525323508 0.81995663065255 32.065 52 S 0.88675474676491 0.39081292929715 0.18004336934745 32.065 53 S 0.38675474676492 0.10918707070285 0.31995663065255 32.065 54 S 0.61324525323509 0.89081292929715 0.31995663065255 32.065 55 S 0.10918707070285 0.61324525323509 0.68004336934745 32.065 56 S 0.18882260164470 0.37038045055714 0.32725371947043 32.065 57 V 0.26140925004026 0.01117724406830 0.27650432625772 50.941 58 V 0.48882275593170 0.23859074995974 0.77650432625772 50.941 59 V 0.51117724406830 0.76140925004026 0.77650432625772 50.941 60 V 0.76140925004026 0.48882275593170 0.22349567374228 50.941 61 V 0.23859074995974 0.51117724406830 0.22349567374228 50.941 62 V 0.73859074995974 0.98882275593170 0.27650432625772 50.941 63 V 0.98882275593170 0.26140925004026 0.72349567374228 50.941 64 V 0.01117724406830 0.73859074995974 0.72349567374228 50.941 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.367222650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.367222650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.698568119999999 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.03730144550071 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.53730144550071 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.46269855449929 22.990 > 3 4 Na 0.00000000000000 0.50000000000000 0.96269855449929 22.990 > 3 5 Na 0.00000000000000 0.50000000000000 0.21269855449929 22.990 > 5 6 Na 0.00000000000000 0.50000000000000 0.71269855449929 22.990 > 5 7 Na 0.50000000000000 0.00000000000000 0.28730144550071 22.990 > 7 8 Na 0.50000000000000 0.00000000000000 0.78730144550071 22.990 > 7 9 Na 0.50000000000000 0.50000000000000 0.10728260417886 22.990 > 9 10 Na 0.50000000000000 0.50000000000000 0.60728260417886 22.990 > 9 11 Na 0.50000000000000 0.50000000000000 0.39271739582114 22.990 > 11 12 Na 0.50000000000000 0.50000000000000 0.89271739582114 22.990 > 11 13 Na 0.00000000000000 0.00000000000000 0.14271739582114 22.990 > 13 14 Na 0.00000000000000 0.00000000000000 0.64271739582114 22.990 > 13 15 Na 0.00000000000000 0.00000000000000 0.35728260417886 22.990 > 15 16 Na 0.00000000000000 0.00000000000000 0.85728260417886 22.990 > 15 17 Na 0.45503085757147 0.75549071920705 0.17524110218193 22.990 > 17 18 Na 0.45503085757147 0.75549071920705 0.67524110218193 22.990 > 17 19 Na 0.75549071920705 0.54496914242853 0.32475889781807 22.990 > 19 20 Na 0.75549071920705 0.54496914242853 0.82475889781807 22.990 > 19 21 Na 0.24450928079296 0.45503085757147 0.32475889781807 22.990 > 21 22 Na 0.24450928079296 0.45503085757147 0.82475889781807 22.990 > 21 23 Na 0.54496914242853 0.24450928079296 0.17524110218193 22.990 > 23 24 Na 0.54496914242853 0.24450928079296 0.67524110218193 22.990 > 23 25 Na 0.04496914242853 0.25549071920705 0.07475889781807 22.990 > 25 26 Na 0.04496914242853 0.25549071920705 0.57475889781807 22.990 > 25 27 Na 0.95503085757147 0.74450928079295 0.07475889781807 22.990 > 27 28 Na 0.95503085757147 0.74450928079295 0.57475889781807 22.990 > 27 29 Na 0.25549071920705 0.95503085757147 0.42524110218193 22.990 > 29 30 Na 0.25549071920705 0.95503085757147 0.92524110218193 22.990 > 29 31 Na 0.74450928079295 0.04496914242853 0.42524110218193 22.990 > 31 32 Na 0.74450928079295 0.04496914242853 0.92524110218193 22.990 > 31 33 Na 0.19912300099044 0.75518604651067 0.21677418224267 22.990 > 33 34 Na 0.19912300099044 0.75518604651067 0.71677418224267 22.990 > 33 35 Na 0.75518604651067 0.80087699900956 0.28322581775733 22.990 > 35 36 Na 0.75518604651067 0.80087699900956 0.78322581775733 22.990 > 35 37 Na 0.24481395348933 0.19912300099044 0.28322581775733 22.990 > 37 38 Na 0.24481395348933 0.19912300099044 0.78322581775733 22.990 > 37 39 Na 0.80087699900956 0.24481395348933 0.21677418224267 22.990 > 39 40 Na 0.80087699900956 0.24481395348933 0.71677418224267 22.990 > 39 41 Na 0.30087699900956 0.25518604651067 0.03322581775733 22.990 > 41 42 Na 0.30087699900956 0.25518604651067 0.53322581775733 22.990 > 41 43 Na 0.69912300099044 0.74481395348933 0.03322581775733 22.990 > 43 44 Na 0.69912300099044 0.74481395348933 0.53322581775733 22.990 > 43 45 Na 0.25518604651067 0.69912300099044 0.46677418224267 22.990 > 45 46 Na 0.25518604651067 0.69912300099044 0.96677418224267 22.990 > 45 47 Na 0.74481395348933 0.30087699900956 0.46677418224267 22.990 > 47 48 Na 0.74481395348933 0.30087699900956 0.96677418224267 22.990 > 47 49 S 0.11324525323508 0.60918707070285 0.09002168467372 32.065 > 49 50 S 0.11324525323508 0.60918707070285 0.59002168467372 32.065 > 49 51 S 0.91949781425668 0.16128319564087 0.45072123086819 32.065 > 51 52 S 0.91949781425668 0.16128319564087 0.95072123086819 32.065 > 51 53 S 0.08050218574332 0.83871680435913 0.45072123086819 32.065 > 53 54 S 0.08050218574332 0.83871680435913 0.95072123086819 32.065 > 53 55 S 0.83871680435913 0.91949781425668 0.04927876913180 32.065 > 55 56 S 0.83871680435913 0.91949781425668 0.54927876913180 32.065 > 55 57 S 0.16128319564087 0.08050218574332 0.04927876913180 32.065 > 57 58 S 0.16128319564087 0.08050218574332 0.54927876913180 32.065 > 57 59 S 0.66128319564087 0.41949781425668 0.20072123086819 32.065 > 59 60 S 0.66128319564087 0.41949781425668 0.70072123086819 32.065 > 59 61 S 0.41949781425668 0.33871680435913 0.29927876913181 32.065 > 61 62 S 0.41949781425668 0.33871680435913 0.79927876913181 32.065 > 61 63 S 0.58050218574332 0.66128319564087 0.29927876913181 32.065 > 63 64 S 0.58050218574332 0.66128319564087 0.79927876913181 32.065 > 63 65 S 0.48921356508122 0.68438598225709 0.00556715523598 32.065 > 65 66 S 0.48921356508122 0.68438598225709 0.50556715523598 32.065 > 65 67 S 0.68438598225709 0.51078643491878 0.49443284476402 32.065 > 67 68 S 0.68438598225709 0.51078643491878 0.99443284476402 32.065 > 67 69 S 0.31561401774291 0.48921356508122 0.49443284476402 32.065 > 69 70 S 0.31561401774291 0.48921356508122 0.99443284476402 32.065 > 69 71 S 0.51078643491878 0.31561401774291 0.00556715523598 32.065 > 71 72 S 0.51078643491878 0.31561401774291 0.50556715523598 32.065 > 71 73 S 0.01078643491878 0.18438598225709 0.24443284476402 32.065 > 73 74 S 0.01078643491878 0.18438598225709 0.74443284476402 32.065 > 73 75 S 0.98921356508122 0.81561401774291 0.24443284476402 32.065 > 75 76 S 0.98921356508122 0.81561401774291 0.74443284476402 32.065 > 75 77 S 0.18438598225709 0.98921356508122 0.25556715523598 32.065 > 77 78 S 0.18438598225709 0.98921356508122 0.75556715523598 32.065 > 77 79 S 0.81561401774291 0.01078643491878 0.25556715523598 32.065 > 79 80 S 0.81561401774291 0.01078643491878 0.75556715523598 32.065 > 79 81 S 0.31117739835530 0.87038045055714 0.08637314026479 32.065 > 81 82 S 0.31117739835530 0.87038045055714 0.58637314026479 32.065 > 81 83 S 0.87038045055714 0.68882260164470 0.41362685973521 32.065 > 83 84 S 0.87038045055714 0.68882260164470 0.91362685973521 32.065 > 83 85 S 0.12961954944286 0.31117739835530 0.41362685973521 32.065 > 85 86 S 0.12961954944286 0.31117739835530 0.91362685973521 32.065 > 85 87 S 0.68882260164470 0.12961954944286 0.08637314026479 32.065 > 87 88 S 0.68882260164470 0.12961954944286 0.58637314026479 32.065 > 87 89 S 0.89081292929715 0.38675474676492 0.34002168467373 32.065 > 89 90 S 0.89081292929715 0.38675474676492 0.84002168467372 32.065 > 89 91 S 0.81117739835530 0.62961954944286 0.16362685973521 32.065 > 91 92 S 0.81117739835530 0.62961954944286 0.66362685973521 32.065 > 91 93 S 0.37038045055714 0.81117739835530 0.33637314026479 32.065 > 93 94 S 0.37038045055714 0.81117739835530 0.83637314026479 32.065 > 93 95 S 0.62961954944286 0.18882260164470 0.33637314026479 32.065 > 95 96 S 0.62961954944286 0.18882260164470 0.83637314026479 32.065 > 95 97 S 0.33871680435913 0.58050218574332 0.20072123086819 32.065 > 97 98 S 0.33871680435913 0.58050218574332 0.70072123086819 32.065 > 97 99 S 0.60918707070285 0.88675474676491 0.40997831532627 32.065 > 99 100 S 0.60918707070285 0.88675474676491 0.90997831532628 32.065 > 99 101 S 0.39081292929715 0.11324525323508 0.40997831532627 32.065 > 101 102 S 0.39081292929715 0.11324525323508 0.90997831532628 32.065 > 101 103 S 0.88675474676491 0.39081292929715 0.09002168467372 32.065 > 103 104 S 0.88675474676491 0.39081292929715 0.59002168467372 32.065 > 103 105 S 0.38675474676492 0.10918707070285 0.15997831532627 32.065 > 105 106 S 0.38675474676492 0.10918707070285 0.65997831532628 32.065 > 105 107 S 0.61324525323509 0.89081292929715 0.15997831532627 32.065 > 107 108 S 0.61324525323509 0.89081292929715 0.65997831532628 32.065 > 107 109 S 0.10918707070285 0.61324525323509 0.34002168467373 32.065 > 109 110 S 0.10918707070285 0.61324525323509 0.84002168467372 32.065 > 109 111 S 0.18882260164470 0.37038045055714 0.16362685973521 32.065 > 111 112 S 0.18882260164470 0.37038045055714 0.66362685973521 32.065 > 111 113 V 0.26140925004026 0.01117724406830 0.13825216312886 50.941 > 113 114 V 0.26140925004026 0.01117724406830 0.63825216312886 50.941 > 113 115 V 0.48882275593170 0.23859074995974 0.38825216312886 50.941 > 115 116 V 0.48882275593170 0.23859074995974 0.88825216312886 50.941 > 115 117 V 0.51117724406830 0.76140925004026 0.38825216312886 50.941 > 117 118 V 0.51117724406830 0.76140925004026 0.88825216312886 50.941 > 117 119 V 0.76140925004026 0.48882275593170 0.11174783687114 50.941 > 119 120 V 0.76140925004026 0.48882275593170 0.61174783687114 50.941 > 119 121 V 0.23859074995974 0.51117724406830 0.11174783687114 50.941 > 121 122 V 0.23859074995974 0.51117724406830 0.61174783687114 50.941 > 121 123 V 0.73859074995974 0.98882275593170 0.13825216312886 50.941 > 123 124 V 0.73859074995974 0.98882275593170 0.63825216312886 50.941 > 123 125 V 0.98882275593170 0.26140925004026 0.36174783687114 50.941 > 125 126 V 0.98882275593170 0.26140925004026 0.86174783687114 50.941 > 125 127 V 0.01117724406830 0.73859074995974 0.36174783687114 50.941 > 127 128 V 0.01117724406830 0.73859074995974 0.86174783687114 50.941 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3189686 0.0000000 0.0000000 0.0000000 5.3189686 0.0000000 0.0000000 0.0000000 5.3821933 -------------------------- Born effective charges -------------------------- 1 Na 1.2387611 -0.1321020 -0.0000000 -0.3358510 0.8946514 0.0000000 -0.0000000 0.0000000 1.1389542 2 Na 0.8946514 0.3358510 -0.0000000 0.1321020 1.2387611 0.0000000 -0.0000000 0.0000000 1.1389542 3 Na 1.2387611 0.1321020 -0.0000000 0.3358510 0.8946514 0.0000000 -0.0000000 0.0000000 1.1389542 4 Na 0.8946514 -0.3358510 -0.0000000 -0.1321020 1.2387611 0.0000000 -0.0000000 0.0000000 1.1389542 5 Na 1.6393382 -0.1310822 -0.0000000 -0.0686324 1.2669368 0.0000000 -0.0000000 0.0000000 1.0034967 6 Na 1.2669368 0.0686324 -0.0000000 0.1310822 1.6393382 0.0000000 -0.0000000 0.0000000 1.0034967 7 Na 1.6393382 0.1310822 -0.0000000 0.0686324 1.2669368 0.0000000 -0.0000000 0.0000000 1.0034967 8 Na 1.2669368 -0.0686324 -0.0000000 -0.1310822 1.6393382 0.0000000 -0.0000000 0.0000000 1.0034967 9 Na 1.2179708 0.3591909 0.0718907 0.1996413 1.1799972 -0.2498855 0.0280009 0.1514480 1.4672009 10 Na 1.1799972 -0.1996413 0.2498855 -0.3591909 1.2179708 0.0718907 -0.1514480 0.0280009 1.4672009 11 Na 1.1799972 -0.1996413 -0.2498855 -0.3591909 1.2179708 -0.0718907 0.1514480 -0.0280009 1.4672009 12 Na 1.2179708 0.3591909 -0.0718907 0.1996413 1.1799972 0.2498855 -0.0280009 -0.1514480 1.4672009 13 Na 1.2179708 -0.3591909 0.0718907 -0.1996413 1.1799972 0.2498855 0.0280009 -0.1514480 1.4672009 14 Na 1.2179708 -0.3591909 -0.0718907 -0.1996413 1.1799972 -0.2498855 -0.0280009 0.1514480 1.4672009 15 Na 1.1799972 0.1996413 -0.2498855 0.3591909 1.2179708 0.0718907 0.1514480 0.0280009 1.4672009 16 Na 1.1799972 0.1996413 0.2498855 0.3591909 1.2179708 -0.0718907 -0.1514480 -0.0280009 1.4672009 17 Na 1.1175911 0.2435865 -0.0736648 0.1853062 1.3258865 0.0034869 -0.2030280 0.0567231 1.0172458 18 Na 1.3258865 -0.1853062 -0.0034869 -0.2435865 1.1175911 -0.0736648 -0.0567231 -0.2030280 1.0172458 19 Na 1.3258865 -0.1853062 0.0034869 -0.2435865 1.1175911 0.0736648 0.0567231 0.2030280 1.0172458 20 Na 1.1175911 0.2435865 0.0736648 0.1853062 1.3258865 -0.0034869 0.2030280 -0.0567231 1.0172458 21 Na 1.1175911 -0.2435865 -0.0736648 -0.1853062 1.3258865 -0.0034869 -0.2030280 -0.0567231 1.0172458 22 Na 1.1175911 -0.2435865 0.0736648 -0.1853062 1.3258865 0.0034869 0.2030280 0.0567231 1.0172458 23 Na 1.3258865 0.1853062 0.0034869 0.2435865 1.1175911 -0.0736648 0.0567231 -0.2030280 1.0172458 24 Na 1.3258865 0.1853062 -0.0034869 0.2435865 1.1175911 0.0736648 -0.0567231 0.2030280 1.0172458 25 S -2.2816351 1.1417999 -0.2496358 1.0742307 -1.4856530 0.1388667 -0.2882718 0.2163264 -0.7503560 26 S -1.2181223 -0.6564729 0.7479586 -0.6263743 -1.5995871 0.8539588 0.6120547 1.0079875 -1.6935529 27 S -1.2181223 -0.6564729 -0.7479586 -0.6263743 -1.5995871 -0.8539588 -0.6120547 -1.0079875 -1.6935529 28 S -1.5995871 0.6263743 0.8539588 0.6564729 -1.2181223 -0.7479586 1.0079875 -0.6120547 -1.6935529 29 S -1.5995871 0.6263743 -0.8539588 0.6564729 -1.2181223 0.7479586 -1.0079875 0.6120547 -1.6935529 30 S -1.5995871 -0.6263743 0.8539588 -0.6564729 -1.2181223 0.7479586 1.0079875 0.6120547 -1.6935529 31 S -1.2181223 0.6564729 -0.7479586 0.6263743 -1.5995871 0.8539588 -0.6120547 1.0079875 -1.6935529 32 S -1.2181223 0.6564729 0.7479586 0.6263743 -1.5995871 -0.8539588 0.6120547 -1.0079875 -1.6935529 33 S -0.6817117 -0.1619287 0.3371286 -0.0256621 -1.1844124 1.0166542 0.3274176 1.2768127 -2.7714976 34 S -1.1844124 0.0256621 -1.0166542 0.1619287 -0.6817117 0.3371286 -1.2768127 0.3274176 -2.7714976 35 S -1.1844124 0.0256621 1.0166542 0.1619287 -0.6817117 -0.3371286 1.2768127 -0.3274176 -2.7714976 36 S -0.6817117 -0.1619287 -0.3371286 -0.0256621 -1.1844124 -1.0166542 -0.3274176 -1.2768127 -2.7714976 37 S -0.6817117 0.1619287 0.3371286 0.0256621 -1.1844124 -1.0166542 0.3274176 -1.2768127 -2.7714976 38 S -0.6817117 0.1619287 -0.3371286 0.0256621 -1.1844124 1.0166542 -0.3274176 1.2768127 -2.7714976 39 S -1.1844124 -0.0256621 1.0166542 -0.1619287 -0.6817117 0.3371286 1.2768127 0.3274176 -2.7714976 40 S -1.1844124 -0.0256621 -1.0166542 -0.1619287 -0.6817117 -0.3371286 -1.2768127 -0.3274176 -2.7714976 41 S -0.9382071 0.7213363 0.3007031 0.5221010 -2.7045758 -0.7094786 0.2933163 -0.9102010 -1.1307572 42 S -2.7045758 -0.5221010 0.7094786 -0.7213363 -0.9382071 0.3007031 0.9102010 0.2933163 -1.1307572 43 S -2.7045758 -0.5221010 -0.7094786 -0.7213363 -0.9382071 -0.3007031 -0.9102010 -0.2933163 -1.1307572 44 S -0.9382071 0.7213363 -0.3007031 0.5221010 -2.7045758 0.7094786 -0.2933163 0.9102010 -1.1307572 45 S -1.4856530 1.0742307 -0.1388667 1.1417999 -2.2816351 0.2496358 -0.2163264 0.2882718 -0.7503560 46 S -0.9382071 -0.7213363 -0.3007031 -0.5221010 -2.7045758 -0.7094786 -0.2933163 -0.9102010 -1.1307572 47 S -2.7045758 0.5221010 -0.7094786 0.7213363 -0.9382071 0.3007031 -0.9102010 0.2933163 -1.1307572 48 S -2.7045758 0.5221010 0.7094786 0.7213363 -0.9382071 -0.3007031 0.9102010 -0.2933163 -1.1307572 49 S -1.5995871 -0.6263743 -0.8539588 -0.6564729 -1.2181223 -0.7479586 -1.0079875 -0.6120547 -1.6935529 50 S -1.4856530 -1.0742307 -0.1388667 -1.1417999 -2.2816351 -0.2496358 -0.2163264 -0.2882718 -0.7503560 51 S -1.4856530 -1.0742307 0.1388667 -1.1417999 -2.2816351 0.2496358 0.2163264 0.2882718 -0.7503560 52 S -2.2816351 1.1417999 0.2496358 1.0742307 -1.4856530 -0.1388667 0.2882718 -0.2163264 -0.7503560 53 S -2.2816351 -1.1417999 -0.2496358 -1.0742307 -1.4856530 -0.1388667 -0.2882718 -0.2163264 -0.7503560 54 S -2.2816351 -1.1417999 0.2496358 -1.0742307 -1.4856530 0.1388667 0.2882718 0.2163264 -0.7503560 55 S -1.4856530 1.0742307 0.1388667 1.1417999 -2.2816351 -0.2496358 0.2163264 -0.2882718 -0.7503560 56 S -0.9382071 -0.7213363 0.3007031 -0.5221010 -2.7045758 0.7094786 0.2933163 0.9102010 -1.1307572 57 V 2.3356153 0.0236798 -0.1575631 -0.1086328 2.3969996 -0.2184208 -0.0849281 0.0161283 2.7904916 58 V 2.3969996 -0.1086328 0.2184208 0.0236798 2.3356153 0.1575631 -0.0161283 0.0849281 2.7904916 59 V 2.3969996 -0.1086328 -0.2184208 0.0236798 2.3356153 -0.1575631 0.0161283 -0.0849281 2.7904916 60 V 2.3356153 -0.0236798 0.1575631 0.1086328 2.3969996 -0.2184208 0.0849281 0.0161283 2.7904916 61 V 2.3356153 -0.0236798 -0.1575631 0.1086328 2.3969996 0.2184208 -0.0849281 -0.0161283 2.7904916 62 V 2.3356153 0.0236798 0.1575631 -0.1086328 2.3969996 0.2184208 0.0849281 -0.0161283 2.7904916 63 V 2.3969996 0.1086328 -0.2184208 -0.0236798 2.3356153 0.1575631 0.0161283 0.0849281 2.7904916 64 V 2.3969996 0.1086328 0.2184208 -0.0236798 2.3356153 -0.1575631 -0.0161283 -0.0849281 2.7904916 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 6 ] 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: 0.37, Number of G-points: 281, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.483 ( -0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.927 ( -0.000 -0.000 0.000) 0.000 1.928 ( 0.000 -0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 -0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.204 ( -0.000 -0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 -0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.412 ( -0.000 -0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.611 ( -0.000 -0.000 0.000) 0.000 2.622 ( -0.000 0.000 0.000) 0.000 2.622 ( -0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.793 ( -0.000 -0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.912 ( -0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 3.070 ( -0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 -0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.357 ( -0.000 -0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.644 ( -0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.240 ( -0.000 -0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.493 ( -0.000 0.000 0.000) 0.000 4.517 ( -0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.653 ( -0.000 -0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.717 ( 0.000 0.000 0.000) 0.000 4.724 ( -0.000 0.000 0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.846 ( -0.000 0.000 0.000) 0.000 4.895 ( -0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 4.987 ( -0.000 0.000 0.000) 0.000 5.002 ( -0.000 -0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.180 ( 0.000 0.000 0.000) 0.000 5.270 ( 0.000 0.000 0.000) 0.000 5.270 ( 0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 5.300 ( -0.000 -0.000 0.000) 0.000 5.300 ( 0.000 0.000 0.000) 0.000 5.396 ( 0.000 0.000 0.000) 0.000 5.396 ( 0.000 0.000 0.000) 0.000 5.427 ( -0.000 -0.000 0.000) 0.000 5.493 ( 0.000 0.000 0.000) 0.000 5.493 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.578 ( -0.000 -0.000 0.000) 0.000 5.617 ( 0.000 -0.000 0.000) 0.000 5.656 ( -0.000 -0.000 0.000) 0.000 5.658 ( 0.000 -0.000 0.000) 0.000 5.666 ( -0.000 -0.000 0.000) 0.000 5.666 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.759 ( -0.000 0.000 0.000) 0.000 5.759 ( 0.000 0.000 0.000) 0.000 5.762 ( -0.000 0.000 0.000) 0.000 5.762 ( -0.000 0.000 0.000) 0.000 5.788 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 5.918 ( -0.000 0.000 0.000) 0.000 5.918 ( 0.000 0.000 0.000) 0.000 5.998 ( -0.000 -0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.076 ( 0.000 0.000 0.000) 0.000 6.104 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.154 ( -0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.272 ( -0.000 -0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.408 ( -0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 6.549 ( 0.000 0.000 0.000) 0.000 6.549 ( 0.000 0.000 0.000) 0.000 6.646 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.715 ( 0.000 0.000 0.000) 0.000 6.715 ( 0.000 -0.000 0.000) 0.000 6.727 ( 0.000 0.000 0.000) 0.000 12.395 ( 0.000 0.000 0.000) 0.000 12.430 ( 0.000 0.000 0.000) 0.000 12.440 ( 0.000 0.000 0.000) 0.000 12.440 ( 0.000 0.000 0.000) 0.000 12.462 ( 0.000 0.000 0.000) 0.000 12.462 ( 0.000 0.000 0.000) 0.000 12.491 ( 0.000 0.000 0.000) 0.000 12.506 ( 0.000 0.000 0.000) 0.000 14.110 ( 0.000 0.000 0.000) 0.000 14.205 ( 0.000 -0.000 0.000) 0.000 14.205 ( 0.000 -0.000 0.000) 0.000 14.333 ( 0.000 0.000 0.000) 0.000 14.346 ( 0.000 0.000 0.000) 0.000 14.419 ( 0.000 0.000 0.000) 0.000 14.490 ( 0.000 0.000 0.000) 0.000 14.530 ( 0.000 0.000 0.000) 0.000 14.530 ( -0.000 -0.000 0.000) 0.000 14.592 ( -0.000 -0.000 0.000) 0.000 14.592 ( 0.000 0.000 0.000) 0.000 14.664 ( 0.000 0.000 0.000) 0.000 14.744 ( -0.000 -0.000 0.000) 0.000 14.749 ( 0.000 0.000 0.000) 0.000 14.751 ( 0.000 0.000 0.000) 0.000 14.751 ( -0.000 0.000 0.000) 0.000 14.809 ( 0.000 -0.000 0.000) 0.000 14.917 ( 0.000 0.000 0.000) 0.000 14.917 ( -0.000 -0.000 0.000) 0.000 14.953 ( 0.000 0.000 0.000) 0.000 15.001 ( 0.000 0.000 0.000) 0.000 15.001 ( -0.000 -0.000 0.000) 0.000 15.205 ( 0.000 0.000 0.000) 0.000 15.377 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 22.638 0.000 0.000) 22.638 0.508 ( 26.511 0.000 0.000) 26.511 0.787 ( 38.899 0.000 0.000) 38.899 1.230 ( -16.372 0.000 0.000) 16.372 1.345 ( -12.452 0.000 0.000) 12.452 1.467 ( -5.504 0.000 0.000) 5.504 1.474 ( -2.799 0.000 0.000) 2.799 1.561 ( 2.234 0.000 0.000) 2.234 1.616 ( -0.093 0.000 0.000) 0.093 1.634 ( 1.840 0.000 0.000) 1.840 1.694 ( 0.960 0.000 0.000) 0.960 1.726 ( 4.691 0.000 0.000) 4.691 1.766 ( -0.265 0.000 0.000) 0.265 1.801 ( -2.758 0.000 0.000) 2.758 1.822 ( 0.005 0.000 0.000) 0.005 1.925 ( -6.645 0.000 0.000) 6.645 1.930 ( -4.045 0.000 0.000) 4.045 1.970 ( 6.363 0.000 0.000) 6.363 2.015 ( 3.441 0.000 0.000) 3.441 2.015 ( 5.616 0.000 0.000) 5.616 2.082 ( 0.420 0.000 0.000) 0.420 2.106 ( -0.412 0.000 0.000) 0.412 2.136 ( -7.949 0.000 0.000) 7.949 2.173 ( 2.569 0.000 0.000) 2.569 2.215 ( -2.939 0.000 0.000) 2.939 2.253 ( 4.858 0.000 0.000) 4.858 2.313 ( -0.849 0.000 0.000) 0.849 2.351 ( 2.163 0.000 0.000) 2.163 2.391 ( -2.117 0.000 0.000) 2.117 2.434 ( -4.355 0.000 0.000) 4.355 2.453 ( 3.353 0.000 0.000) 3.353 2.493 ( 1.470 0.000 0.000) 1.470 2.519 ( -0.626 0.000 0.000) 0.626 2.578 ( -1.390 0.000 0.000) 1.390 2.600 ( -4.963 0.000 0.000) 4.963 2.602 ( -0.127 0.000 0.000) 0.127 2.659 ( 1.063 0.000 0.000) 1.063 2.696 ( 2.533 0.000 0.000) 2.533 2.711 ( -3.070 0.000 0.000) 3.070 2.773 ( -4.683 0.000 0.000) 4.683 2.822 ( -3.156 0.000 0.000) 3.156 2.858 ( -5.536 0.000 0.000) 5.536 2.895 ( -2.096 0.000 0.000) 2.096 2.900 ( 5.567 0.000 0.000) 5.567 2.964 ( 0.290 0.000 0.000) 0.290 2.968 ( 1.614 0.000 0.000) 1.614 3.036 ( -1.730 0.000 0.000) 1.730 3.063 ( 0.240 0.000 0.000) 0.240 3.063 ( 0.292 0.000 0.000) 0.292 3.109 ( 0.863 0.000 0.000) 0.863 3.150 ( -0.415 0.000 0.000) 0.415 3.159 ( 2.141 0.000 0.000) 2.141 3.179 ( -0.151 0.000 0.000) 0.151 3.222 ( -2.645 0.000 0.000) 2.645 3.232 ( 0.641 0.000 0.000) 0.641 3.250 ( 0.917 0.000 0.000) 0.917 3.295 ( -0.539 0.000 0.000) 0.539 3.295 ( -0.027 0.000 0.000) 0.027 3.336 ( 1.045 0.000 0.000) 1.045 3.349 ( 3.906 0.000 0.000) 3.906 3.389 ( -1.409 0.000 0.000) 1.409 3.409 ( -2.359 0.000 0.000) 2.359 3.461 ( 3.282 0.000 0.000) 3.282 3.493 ( -2.862 0.000 0.000) 2.862 3.511 ( -1.869 0.000 0.000) 1.869 3.524 ( 0.040 0.000 0.000) 0.040 3.608 ( 2.553 0.000 0.000) 2.553 3.658 ( -1.239 0.000 0.000) 1.239 3.675 ( -2.977 0.000 0.000) 2.977 3.691 ( -1.186 0.000 0.000) 1.186 3.741 ( 1.914 0.000 0.000) 1.914 3.785 ( 1.026 0.000 0.000) 1.026 3.894 ( -1.496 0.000 0.000) 1.496 3.958 ( -3.654 0.000 0.000) 3.654 3.999 ( 6.292 0.000 0.000) 6.292 4.083 ( 4.419 0.000 0.000) 4.419 4.124 ( -0.056 0.000 0.000) 0.056 4.125 ( 0.087 0.000 0.000) 0.087 4.241 ( -0.604 0.000 0.000) 0.604 4.266 ( 2.074 0.000 0.000) 2.074 4.275 ( 0.120 0.000 0.000) 0.120 4.308 ( 0.654 0.000 0.000) 0.654 4.325 ( -1.370 0.000 0.000) 1.370 4.359 ( -1.406 0.000 0.000) 1.406 4.386 ( 1.242 0.000 0.000) 1.242 4.459 ( -1.632 0.000 0.000) 1.632 4.489 ( 1.365 0.000 0.000) 1.365 4.513 ( -0.632 0.000 0.000) 0.632 4.571 ( -2.459 0.000 0.000) 2.459 4.602 ( 1.635 0.000 0.000) 1.635 4.641 ( -0.542 0.000 0.000) 0.542 4.675 ( 0.047 0.000 0.000) 0.047 4.675 ( 0.521 0.000 0.000) 0.521 4.736 ( 0.127 0.000 0.000) 0.127 4.746 ( -2.044 0.000 0.000) 2.044 4.750 ( 1.125 0.000 0.000) 1.125 4.771 ( -1.389 0.000 0.000) 1.389 4.794 ( 5.301 0.000 0.000) 5.301 4.851 ( 0.058 0.000 0.000) 0.058 4.879 ( -0.899 0.000 0.000) 0.899 4.911 ( -1.483 0.000 0.000) 1.483 4.912 ( -0.399 0.000 0.000) 0.399 4.934 ( 0.225 0.000 0.000) 0.225 4.956 ( -2.110 0.000 0.000) 2.110 5.032 ( 2.523 0.000 0.000) 2.523 5.085 ( 0.755 0.000 0.000) 0.755 5.120 ( -2.589 0.000 0.000) 2.589 5.142 ( 3.556 0.000 0.000) 3.556 5.227 ( -2.102 0.000 0.000) 2.102 5.275 ( -1.122 0.000 0.000) 1.122 5.328 ( 1.198 0.000 0.000) 1.198 5.331 ( 1.364 0.000 0.000) 1.364 5.348 ( -4.280 0.000 0.000) 4.280 5.355 ( -2.510 0.000 0.000) 2.510 5.461 ( 1.304 0.000 0.000) 1.304 5.464 ( 3.800 0.000 0.000) 3.800 5.524 ( 0.673 0.000 0.000) 0.673 5.558 ( 1.569 0.000 0.000) 1.569 5.577 ( -0.022 0.000 0.000) 0.022 5.592 ( 1.817 0.000 0.000) 1.817 5.594 ( -2.580 0.000 0.000) 2.580 5.642 ( 1.557 0.000 0.000) 1.557 5.646 ( -0.914 0.000 0.000) 0.914 5.678 ( 1.207 0.000 0.000) 1.207 5.699 ( 1.761 0.000 0.000) 1.761 5.702 ( -2.421 0.000 0.000) 2.421 5.726 ( -1.565 0.000 0.000) 1.565 5.738 ( -2.874 0.000 0.000) 2.874 5.750 ( -1.287 0.000 0.000) 1.287 5.786 ( 1.374 0.000 0.000) 1.374 5.788 ( 0.343 0.000 0.000) 0.343 5.816 ( 1.927 0.000 0.000) 1.927 5.840 ( -1.169 0.000 0.000) 1.169 5.855 ( 3.720 0.000 0.000) 3.720 5.922 ( 0.276 0.000 0.000) 0.276 5.964 ( -5.561 0.000 0.000) 5.561 5.997 ( -0.004 0.000 0.000) 0.004 6.005 ( -0.425 0.000 0.000) 0.425 6.035 ( 0.925 0.000 0.000) 0.925 6.047 ( 1.171 0.000 0.000) 1.171 6.090 ( 1.164 0.000 0.000) 1.164 6.105 ( 0.115 0.000 0.000) 0.115 6.135 ( -0.150 0.000 0.000) 0.150 6.147 ( -0.582 0.000 0.000) 0.582 6.242 ( 1.191 0.000 0.000) 1.191 6.294 ( 1.188 0.000 0.000) 1.188 6.299 ( 2.463 0.000 0.000) 2.463 6.350 ( -2.702 0.000 0.000) 2.702 6.376 ( -0.769 0.000 0.000) 0.769 6.427 ( 0.817 0.000 0.000) 0.817 6.475 ( 3.034 0.000 0.000) 3.034 6.520 ( -3.356 0.000 0.000) 3.356 6.539 ( -0.385 0.000 0.000) 0.385 6.631 ( -2.456 0.000 0.000) 2.456 6.655 ( 0.175 0.000 0.000) 0.175 6.683 ( -0.530 0.000 0.000) 0.530 6.697 ( -0.304 0.000 0.000) 0.304 6.712 ( 0.246 0.000 0.000) 0.246 6.765 ( 2.161 0.000 0.000) 2.161 6.802 ( 0.226 0.000 0.000) 0.226 12.402 ( 0.641 0.000 0.000) 0.641 12.422 ( -0.402 0.000 0.000) 0.402 12.440 ( -0.229 0.000 0.000) 0.229 12.448 ( 0.110 0.000 0.000) 0.110 12.453 ( -0.345 0.000 0.000) 0.345 12.468 ( 0.334 0.000 0.000) 0.334 12.497 ( 0.386 0.000 0.000) 0.386 12.501 ( -0.300 0.000 0.000) 0.300 14.122 ( 1.230 0.000 0.000) 1.230 14.183 ( -1.811 0.000 0.000) 1.811 14.343 ( 0.697 0.000 0.000) 0.697 14.375 ( 2.765 0.000 0.000) 2.765 14.393 ( -1.542 0.000 0.000) 1.542 14.450 ( -2.579 0.000 0.000) 2.579 14.509 ( 3.021 0.000 0.000) 3.021 14.529 ( -0.030 0.000 0.000) 0.030 14.591 ( -0.168 0.000 0.000) 0.168 14.597 ( -0.957 0.000 0.000) 0.957 14.621 ( 1.156 0.000 0.000) 1.156 14.702 ( 3.795 0.000 0.000) 3.795 14.708 ( -2.809 0.000 0.000) 2.809 14.762 ( 1.496 0.000 0.000) 1.496 14.767 ( 0.571 0.000 0.000) 0.571 14.822 ( 1.152 0.000 0.000) 1.152 14.847 ( -0.491 0.000 0.000) 0.491 14.878 ( -3.921 0.000 0.000) 3.921 14.905 ( -1.509 0.000 0.000) 1.509 14.918 ( -2.081 0.000 0.000) 2.081 15.056 ( 4.052 0.000 0.000) 4.052 15.188 ( -1.935 0.000 0.000) 1.935 15.355 ( 0.057 0.000 0.000) 0.057 15.372 ( -0.467 0.000 0.000) 0.467 ======================= Grid point 2 (3/24) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -20.814 0.000 0.000) 20.814 0.838 ( 20.814 0.000 0.000) 20.814 0.979 ( -23.329 0.000 0.000) 23.329 0.979 ( 23.329 0.000 0.000) 23.329 1.382 ( -10.229 0.000 0.000) 10.229 1.382 ( 10.229 0.000 0.000) 10.229 1.526 ( -13.813 0.000 0.000) 13.813 1.526 ( 13.813 0.000 0.000) 13.813 1.639 ( -3.371 0.000 0.000) 3.371 1.639 ( 3.371 0.000 0.000) 3.371 1.736 ( -2.490 0.000 0.000) 2.490 1.736 ( 2.490 0.000 0.000) 2.490 1.753 ( -2.061 0.000 0.000) 2.061 1.753 ( 2.061 0.000 0.000) 2.061 1.783 ( -0.137 0.000 0.000) 0.137 1.783 ( 0.137 0.000 0.000) 0.137 1.946 ( -7.410 0.000 0.000) 7.410 1.946 ( 7.410 0.000 0.000) 7.410 2.052 ( -1.878 0.000 0.000) 1.878 2.052 ( 1.878 0.000 0.000) 1.878 2.091 ( -1.374 0.000 0.000) 1.374 2.091 ( 1.374 0.000 0.000) 1.374 2.136 ( -4.635 0.000 0.000) 4.635 2.136 ( 4.635 0.000 0.000) 4.635 2.230 ( -4.007 0.000 0.000) 4.007 2.230 ( 4.007 0.000 0.000) 4.007 2.354 ( -4.300 0.000 0.000) 4.300 2.354 ( 4.300 0.000 0.000) 4.300 2.433 ( -7.580 0.000 0.000) 7.580 2.433 ( 7.580 0.000 0.000) 7.580 2.468 ( -4.637 0.000 0.000) 4.637 2.468 ( 4.637 0.000 0.000) 4.637 2.499 ( -0.658 0.000 0.000) 0.658 2.499 ( 0.658 0.000 0.000) 0.658 2.629 ( -0.854 0.000 0.000) 0.854 2.629 ( 0.854 0.000 0.000) 0.854 2.670 ( -1.184 0.000 0.000) 1.184 2.670 ( 1.184 0.000 0.000) 1.184 2.718 ( -0.903 0.000 0.000) 0.903 2.718 ( 0.903 0.000 0.000) 0.903 2.775 ( -0.738 0.000 0.000) 0.738 2.775 ( 0.738 0.000 0.000) 0.738 2.910 ( -2.461 0.000 0.000) 2.461 2.910 ( 2.461 0.000 0.000) 2.461 3.005 ( -1.085 0.000 0.000) 1.085 3.005 ( 1.085 0.000 0.000) 1.085 3.057 ( -4.784 0.000 0.000) 4.784 3.057 ( 4.784 0.000 0.000) 4.784 3.062 ( -1.778 0.000 0.000) 1.778 3.062 ( 1.778 0.000 0.000) 1.778 3.152 ( -1.885 0.000 0.000) 1.885 3.152 ( 1.885 0.000 0.000) 1.885 3.184 ( -1.082 0.000 0.000) 1.082 3.184 ( 1.082 0.000 0.000) 1.082 3.255 ( -1.152 0.000 0.000) 1.152 3.255 ( 1.152 0.000 0.000) 1.152 3.311 ( -2.537 0.000 0.000) 2.537 3.311 ( 2.537 0.000 0.000) 2.537 3.348 ( -0.449 0.000 0.000) 0.449 3.348 ( 0.449 0.000 0.000) 0.449 3.377 ( -0.205 0.000 0.000) 0.205 3.377 ( 0.205 0.000 0.000) 0.205 3.478 ( -0.790 0.000 0.000) 0.790 3.478 ( 0.790 0.000 0.000) 0.790 3.525 ( -0.778 0.000 0.000) 0.778 3.525 ( 0.778 0.000 0.000) 0.778 3.615 ( -0.886 0.000 0.000) 0.886 3.615 ( 0.886 0.000 0.000) 0.886 3.677 ( -1.989 0.000 0.000) 1.989 3.677 ( 1.989 0.000 0.000) 1.989 3.787 ( -1.584 0.000 0.000) 1.584 3.787 ( 1.584 0.000 0.000) 1.584 3.885 ( -2.799 0.000 0.000) 2.799 3.885 ( 2.799 0.000 0.000) 2.799 4.119 ( -0.773 0.000 0.000) 0.773 4.119 ( 0.773 0.000 0.000) 0.773 4.130 ( -1.972 0.000 0.000) 1.972 4.130 ( 1.972 0.000 0.000) 1.972 4.233 ( -1.790 0.000 0.000) 1.790 4.233 ( 1.790 0.000 0.000) 1.790 4.302 ( -1.320 0.000 0.000) 1.320 4.302 ( 1.320 0.000 0.000) 1.320 4.325 ( -1.500 0.000 0.000) 1.500 4.325 ( 1.500 0.000 0.000) 1.500 4.432 ( -2.328 0.000 0.000) 2.328 4.432 ( 2.328 0.000 0.000) 2.328 4.501 ( -0.061 0.000 0.000) 0.061 4.501 ( 0.061 0.000 0.000) 0.061 4.565 ( -2.248 0.000 0.000) 2.248 4.565 ( 2.248 0.000 0.000) 2.248 4.674 ( -0.155 0.000 0.000) 0.155 4.674 ( 0.155 0.000 0.000) 0.155 4.702 ( -2.611 0.000 0.000) 2.611 4.702 ( 2.611 0.000 0.000) 2.611 4.733 ( -0.253 0.000 0.000) 0.253 4.733 ( 0.253 0.000 0.000) 0.253 4.815 ( -3.288 0.000 0.000) 3.288 4.815 ( 3.288 0.000 0.000) 3.288 4.873 ( -0.206 0.000 0.000) 0.206 4.873 ( 0.206 0.000 0.000) 0.206 4.895 ( -2.378 0.000 0.000) 2.378 4.895 ( 2.378 0.000 0.000) 2.378 4.933 ( -0.534 0.000 0.000) 0.534 4.933 ( 0.534 0.000 0.000) 0.534 5.063 ( -1.837 0.000 0.000) 1.837 5.063 ( 1.837 0.000 0.000) 1.837 5.150 ( -3.273 0.000 0.000) 3.273 5.150 ( 3.273 0.000 0.000) 3.273 5.264 ( -1.178 0.000 0.000) 1.178 5.264 ( 1.178 0.000 0.000) 1.178 5.269 ( -4.624 0.000 0.000) 4.624 5.269 ( 4.624 0.000 0.000) 4.624 5.351 ( -0.498 0.000 0.000) 0.498 5.351 ( 0.498 0.000 0.000) 0.498 5.503 ( -2.096 0.000 0.000) 2.096 5.503 ( 2.096 0.000 0.000) 2.096 5.539 ( -3.356 0.000 0.000) 3.356 5.539 ( 3.356 0.000 0.000) 3.356 5.584 ( -0.049 0.000 0.000) 0.049 5.584 ( 0.049 0.000 0.000) 0.049 5.627 ( -1.299 0.000 0.000) 1.299 5.627 ( 1.299 0.000 0.000) 1.299 5.657 ( -1.057 0.000 0.000) 1.057 5.657 ( 1.057 0.000 0.000) 1.057 5.693 ( -0.264 0.000 0.000) 0.264 5.693 ( 0.264 0.000 0.000) 0.264 5.716 ( -1.760 0.000 0.000) 1.760 5.716 ( 1.760 0.000 0.000) 1.760 5.785 ( -1.943 0.000 0.000) 1.943 5.785 ( 1.943 0.000 0.000) 1.943 5.819 ( -3.508 0.000 0.000) 3.508 5.819 ( 3.508 0.000 0.000) 3.508 5.839 ( -2.035 0.000 0.000) 2.035 5.839 ( 2.035 0.000 0.000) 2.035 5.916 ( -1.140 0.000 0.000) 1.140 5.916 ( 1.140 0.000 0.000) 1.140 5.999 ( -0.241 0.000 0.000) 0.241 5.999 ( 0.241 0.000 0.000) 0.241 6.055 ( -0.625 0.000 0.000) 0.625 6.055 ( 0.625 0.000 0.000) 0.625 6.105 ( -0.319 0.000 0.000) 0.319 6.105 ( 0.319 0.000 0.000) 0.319 6.136 ( -0.393 0.000 0.000) 0.393 6.136 ( 0.393 0.000 0.000) 0.393 6.285 ( -3.092 0.000 0.000) 3.092 6.285 ( 3.092 0.000 0.000) 3.092 6.320 ( -0.601 0.000 0.000) 0.601 6.320 ( 0.601 0.000 0.000) 0.601 6.405 ( -3.515 0.000 0.000) 3.515 6.405 ( 3.515 0.000 0.000) 3.515 6.483 ( -0.540 0.000 0.000) 0.540 6.483 ( 0.540 0.000 0.000) 0.540 6.575 ( -3.222 0.000 0.000) 3.222 6.575 ( 3.222 0.000 0.000) 3.222 6.669 ( -0.955 0.000 0.000) 0.955 6.669 ( 0.955 0.000 0.000) 0.955 6.705 ( -0.816 0.000 0.000) 0.816 6.705 ( 0.816 0.000 0.000) 0.816 6.796 ( -1.001 0.000 0.000) 1.001 6.796 ( 1.001 0.000 0.000) 1.001 12.415 ( -0.593 0.000 0.000) 0.593 12.415 ( 0.593 0.000 0.000) 0.593 12.438 ( -0.285 0.000 0.000) 0.285 12.438 ( 0.285 0.000 0.000) 0.285 12.464 ( -0.703 0.000 0.000) 0.703 12.464 ( 0.703 0.000 0.000) 0.703 12.500 ( -0.042 0.000 0.000) 0.042 12.500 ( 0.042 0.000 0.000) 0.042 14.150 ( -1.626 0.000 0.000) 1.626 14.150 ( 1.626 0.000 0.000) 1.626 14.364 ( -1.517 0.000 0.000) 1.517 14.364 ( 1.517 0.000 0.000) 1.517 14.417 ( -1.401 0.000 0.000) 1.401 14.417 ( 1.401 0.000 0.000) 1.401 14.537 ( -0.618 0.000 0.000) 0.618 14.537 ( 0.618 0.000 0.000) 0.618 14.581 ( -0.614 0.000 0.000) 0.614 14.581 ( 0.614 0.000 0.000) 0.614 14.656 ( -2.391 0.000 0.000) 2.391 14.656 ( 2.391 0.000 0.000) 2.391 14.776 ( -0.216 0.000 0.000) 0.216 14.776 ( 0.216 0.000 0.000) 0.216 14.790 ( -5.048 0.000 0.000) 5.048 14.790 ( 5.048 0.000 0.000) 5.048 14.843 ( -0.458 0.000 0.000) 0.458 14.843 ( 0.458 0.000 0.000) 0.458 14.886 ( -0.478 0.000 0.000) 0.478 14.886 ( 0.478 0.000 0.000) 0.478 15.133 ( -3.820 0.000 0.000) 3.820 15.133 ( 3.820 0.000 0.000) 3.820 15.362 ( -0.554 0.000 0.000) 0.554 15.362 ( 0.554 0.000 0.000) 0.554 ======================= Grid point 6 (4/24) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 13.988 13.988 0.000) 19.781 0.602 ( 15.587 15.587 0.000) 22.043 1.162 ( 21.199 21.199 0.000) 29.980 1.236 ( -6.849 -6.849 0.000) 9.686 1.256 ( -0.042 -0.042 0.000) 0.059 1.322 ( -9.899 -9.899 0.000) 13.999 1.363 ( -8.741 -8.741 0.000) 12.362 1.415 ( -7.213 -7.213 0.000) 10.200 1.572 ( -7.092 -7.092 0.000) 10.030 1.629 ( 2.859 2.859 0.000) 4.043 1.689 ( 1.776 1.776 0.000) 2.511 1.776 ( 4.333 4.333 0.000) 6.128 1.829 ( 2.755 2.755 0.000) 3.897 1.849 ( 3.636 3.636 0.000) 5.142 1.896 ( 1.913 1.913 0.000) 2.706 1.916 ( 0.808 0.808 0.000) 1.142 1.976 ( 0.620 0.620 0.000) 0.876 1.986 ( 2.857 2.857 0.000) 4.040 2.010 ( -0.517 -0.517 0.000) 0.731 2.064 ( 3.955 3.955 0.000) 5.594 2.086 ( 2.683 2.683 0.000) 3.794 2.141 ( -0.778 -0.778 0.000) 1.100 2.151 ( 0.514 0.514 0.000) 0.727 2.170 ( 1.092 1.092 0.000) 1.544 2.208 ( -0.890 -0.890 0.000) 1.258 2.281 ( 1.096 1.096 0.000) 1.550 2.319 ( 0.976 0.976 0.000) 1.380 2.323 ( -0.854 -0.854 0.000) 1.208 2.418 ( -0.966 -0.966 0.000) 1.367 2.424 ( -0.205 -0.205 0.000) 0.291 2.431 ( -2.802 -2.802 0.000) 3.962 2.460 ( -0.330 -0.330 0.000) 0.466 2.490 ( -3.281 -3.281 0.000) 4.639 2.583 ( -2.632 -2.632 0.000) 3.723 2.600 ( 0.134 0.134 0.000) 0.189 2.613 ( 2.107 2.107 0.000) 2.980 2.636 ( -2.605 -2.605 0.000) 3.684 2.660 ( 0.413 0.413 0.000) 0.585 2.719 ( 0.261 0.261 0.000) 0.369 2.761 ( -0.483 -0.483 0.000) 0.684 2.796 ( -4.390 -4.390 0.000) 6.209 2.811 ( -2.419 -2.419 0.000) 3.421 2.904 ( -3.303 -3.303 0.000) 4.671 2.912 ( -0.474 -0.474 0.000) 0.671 2.914 ( 1.778 1.778 0.000) 2.515 2.975 ( 1.382 1.382 0.000) 1.954 3.033 ( -2.696 -2.696 0.000) 3.812 3.043 ( 0.371 0.371 0.000) 0.524 3.075 ( -0.882 -0.882 0.000) 1.247 3.104 ( -0.633 -0.633 0.000) 0.895 3.135 ( -0.883 -0.883 0.000) 1.249 3.137 ( -0.027 -0.027 0.000) 0.039 3.200 ( -0.166 -0.166 0.000) 0.235 3.201 ( -1.170 -1.170 0.000) 1.654 3.225 ( -2.015 -2.015 0.000) 2.850 3.228 ( 0.957 0.957 0.000) 1.353 3.252 ( 0.801 0.801 0.000) 1.133 3.302 ( -2.522 -2.522 0.000) 3.567 3.341 ( -0.327 -0.327 0.000) 0.462 3.369 ( 0.659 0.659 0.000) 0.932 3.375 ( -0.657 -0.657 0.000) 0.929 3.407 ( -1.335 -1.335 0.000) 1.888 3.428 ( -1.435 -1.435 0.000) 2.029 3.471 ( 1.865 1.865 0.000) 2.637 3.511 ( 0.470 0.470 0.000) 0.665 3.590 ( 2.015 2.015 0.000) 2.850 3.614 ( -0.194 -0.194 0.000) 0.275 3.646 ( -2.224 -2.224 0.000) 3.146 3.677 ( -0.856 -0.856 0.000) 1.210 3.688 ( -2.827 -2.827 0.000) 3.999 3.738 ( 3.268 3.268 0.000) 4.621 3.793 ( 0.717 0.717 0.000) 1.013 3.888 ( 0.434 0.434 0.000) 0.614 3.933 ( -1.514 -1.514 0.000) 2.140 4.033 ( 3.321 3.321 0.000) 4.697 4.116 ( -0.452 -0.452 0.000) 0.639 4.136 ( 1.128 1.128 0.000) 1.596 4.149 ( 4.238 4.238 0.000) 5.993 4.235 ( -1.319 -1.319 0.000) 1.865 4.246 ( -1.406 -1.406 0.000) 1.988 4.259 ( -0.612 -0.612 0.000) 0.866 4.278 ( -2.271 -2.271 0.000) 3.212 4.348 ( 0.471 0.471 0.000) 0.667 4.362 ( -0.789 -0.789 0.000) 1.116 4.381 ( 1.453 1.453 0.000) 2.055 4.439 ( -1.269 -1.269 0.000) 1.795 4.506 ( 1.607 1.607 0.000) 2.273 4.535 ( 1.094 1.094 0.000) 1.547 4.571 ( -0.588 -0.588 0.000) 0.831 4.609 ( -1.582 -1.582 0.000) 2.237 4.671 ( -1.167 -1.167 0.000) 1.651 4.673 ( 3.525 3.525 0.000) 4.985 4.698 ( 1.407 1.407 0.000) 1.990 4.719 ( 0.890 0.890 0.000) 1.259 4.735 ( -0.660 -0.660 0.000) 0.933 4.753 ( 0.606 0.606 0.000) 0.857 4.790 ( 0.644 0.644 0.000) 0.911 4.810 ( 1.769 1.769 0.000) 2.502 4.842 ( 0.533 0.533 0.000) 0.754 4.879 ( 0.885 0.885 0.000) 1.251 4.895 ( -1.082 -1.082 0.000) 1.530 4.929 ( 1.512 1.512 0.000) 2.138 4.934 ( -2.506 -2.506 0.000) 3.544 4.975 ( 1.744 1.744 0.000) 2.467 5.059 ( -3.612 -3.612 0.000) 5.107 5.106 ( 0.033 0.033 0.000) 0.047 5.111 ( 2.636 2.636 0.000) 3.728 5.134 ( 3.863 3.863 0.000) 5.463 5.250 ( 0.155 0.155 0.000) 0.219 5.270 ( -1.101 -1.101 0.000) 1.558 5.280 ( -0.426 -0.426 0.000) 0.602 5.335 ( -0.061 -0.061 0.000) 0.086 5.346 ( -0.718 -0.718 0.000) 1.015 5.378 ( 0.565 0.565 0.000) 0.800 5.428 ( 0.358 0.358 0.000) 0.507 5.479 ( -1.509 -1.509 0.000) 2.134 5.536 ( 0.928 0.928 0.000) 1.312 5.554 ( -0.297 -0.297 0.000) 0.420 5.570 ( -0.601 -0.601 0.000) 0.850 5.597 ( 0.184 0.184 0.000) 0.260 5.612 ( 0.052 0.052 0.000) 0.073 5.637 ( -0.684 -0.684 0.000) 0.967 5.665 ( 1.345 1.345 0.000) 1.902 5.668 ( 0.439 0.439 0.000) 0.621 5.696 ( -1.485 -1.485 0.000) 2.100 5.696 ( 0.261 0.261 0.000) 0.369 5.721 ( -0.270 -0.270 0.000) 0.382 5.724 ( -1.545 -1.545 0.000) 2.185 5.738 ( 0.219 0.219 0.000) 0.309 5.798 ( 1.856 1.856 0.000) 2.625 5.800 ( 0.068 0.068 0.000) 0.096 5.808 ( -0.087 -0.087 0.000) 0.123 5.846 ( 0.983 0.983 0.000) 1.391 5.859 ( -2.766 -2.766 0.000) 3.912 5.913 ( -0.458 -0.458 0.000) 0.648 5.931 ( -0.219 -0.219 0.000) 0.309 5.997 ( 0.111 0.111 0.000) 0.157 6.012 ( 0.100 0.100 0.000) 0.142 6.042 ( 0.414 0.414 0.000) 0.586 6.048 ( 0.680 0.680 0.000) 0.962 6.096 ( 0.650 0.650 0.000) 0.920 6.107 ( -0.061 -0.061 0.000) 0.086 6.121 ( -0.622 -0.622 0.000) 0.879 6.138 ( -0.994 -0.994 0.000) 1.406 6.236 ( 0.516 0.516 0.000) 0.730 6.292 ( -2.024 -2.024 0.000) 2.863 6.316 ( 1.088 1.088 0.000) 1.539 6.319 ( 0.721 0.721 0.000) 1.019 6.403 ( 0.792 0.792 0.000) 1.120 6.444 ( 0.651 0.651 0.000) 0.921 6.471 ( 0.385 0.385 0.000) 0.544 6.514 ( -0.965 -0.965 0.000) 1.365 6.529 ( -1.065 -1.065 0.000) 1.506 6.606 ( -1.292 -1.292 0.000) 1.828 6.618 ( -2.245 -2.245 0.000) 3.175 6.645 ( -2.102 -2.102 0.000) 2.973 6.719 ( 1.799 1.799 0.000) 2.545 6.747 ( 1.105 1.105 0.000) 1.562 6.791 ( 2.657 2.657 0.000) 3.757 6.838 ( 1.142 1.142 0.000) 1.615 12.407 ( 0.519 0.519 0.000) 0.733 12.420 ( -0.132 -0.132 0.000) 0.186 12.439 ( -0.050 -0.050 0.000) 0.070 12.451 ( -0.522 -0.522 0.000) 0.738 12.453 ( 0.417 0.417 0.000) 0.590 12.467 ( 0.257 0.257 0.000) 0.364 12.497 ( -0.328 -0.328 0.000) 0.464 12.499 ( 0.041 0.041 0.000) 0.058 14.135 ( 1.379 1.379 0.000) 1.951 14.190 ( -0.473 -0.473 0.000) 0.668 14.322 ( -0.935 -0.935 0.000) 1.323 14.350 ( -1.299 -1.299 0.000) 1.836 14.414 ( 1.632 1.632 0.000) 2.307 14.474 ( 1.975 1.975 0.000) 2.793 14.515 ( 0.628 0.628 0.000) 0.888 14.563 ( 0.133 0.133 0.000) 0.188 14.576 ( 0.844 0.844 0.000) 1.193 14.621 ( 1.123 1.123 0.000) 1.589 14.635 ( 0.644 0.644 0.000) 0.911 14.666 ( -1.499 -1.499 0.000) 2.119 14.690 ( -0.549 -0.549 0.000) 0.776 14.734 ( -1.026 -1.026 0.000) 1.451 14.763 ( -1.038 -1.038 0.000) 1.467 14.796 ( -2.402 -2.402 0.000) 3.397 14.874 ( -0.106 -0.106 0.000) 0.150 14.885 ( 1.207 1.207 0.000) 1.707 14.921 ( 1.586 1.586 0.000) 2.243 14.928 ( -0.060 -0.060 0.000) 0.085 15.047 ( 0.760 0.760 0.000) 1.074 15.163 ( -2.602 -2.602 0.000) 3.679 15.351 ( -0.049 -0.049 0.000) 0.070 15.367 ( -0.494 -0.494 0.000) 0.699 ======================= Grid point 7 (5/24) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -4.210 4.056 0.000) 5.846 0.895 ( 4.210 4.056 0.000) 5.846 0.963 ( -4.182 4.344 0.000) 6.030 0.963 ( 4.182 4.344 0.000) 6.030 1.280 ( -1.886 -13.133 0.000) 13.268 1.280 ( 1.886 -13.133 0.000) 13.268 1.431 ( -6.360 -13.173 0.000) 14.628 1.431 ( 6.360 -13.173 0.000) 14.628 1.616 ( -8.252 7.170 0.000) 10.932 1.616 ( 8.252 7.170 0.000) 10.932 1.800 ( -10.738 7.289 0.000) 12.978 1.800 ( 10.738 7.289 0.000) 12.978 1.844 ( -1.468 8.110 0.000) 8.241 1.844 ( 1.468 8.110 0.000) 8.241 1.925 ( -3.191 5.372 0.000) 6.248 1.925 ( 3.191 5.372 0.000) 6.248 1.952 ( -5.186 2.426 0.000) 5.725 1.952 ( 5.186 2.426 0.000) 5.725 2.067 ( -3.666 0.987 0.000) 3.796 2.067 ( 3.666 0.987 0.000) 3.796 2.108 ( -1.152 1.485 0.000) 1.880 2.108 ( 1.152 1.485 0.000) 1.880 2.155 ( -2.404 2.434 0.000) 3.422 2.155 ( 2.404 2.434 0.000) 3.422 2.238 ( -4.812 1.089 0.000) 4.934 2.238 ( 4.812 1.089 0.000) 4.934 2.354 ( -2.799 -2.481 0.000) 3.741 2.354 ( 2.799 -2.481 0.000) 3.741 2.389 ( -2.409 -1.228 0.000) 2.704 2.389 ( 2.409 -1.228 0.000) 2.704 2.425 ( -3.207 -2.879 0.000) 4.309 2.425 ( 3.207 -2.879 0.000) 4.309 2.540 ( -4.306 -1.853 0.000) 4.688 2.540 ( 4.306 -1.853 0.000) 4.688 2.588 ( -4.610 -1.797 0.000) 4.948 2.588 ( 4.610 -1.797 0.000) 4.948 2.675 ( -1.871 0.699 0.000) 1.997 2.675 ( 1.871 0.699 0.000) 1.997 2.701 ( -1.881 -0.476 0.000) 1.940 2.701 ( 1.881 -0.476 0.000) 1.940 2.777 ( -1.501 -2.287 0.000) 2.735 2.777 ( 1.501 -2.287 0.000) 2.735 2.886 ( -1.139 -0.361 0.000) 1.195 2.886 ( 1.139 -0.361 0.000) 1.195 2.965 ( -3.159 -2.920 0.000) 4.302 2.965 ( 3.159 -2.920 0.000) 4.302 3.026 ( -2.406 -0.814 0.000) 2.540 3.026 ( 2.406 -0.814 0.000) 2.540 3.075 ( -1.374 -0.980 0.000) 1.687 3.075 ( 1.374 -0.980 0.000) 1.687 3.137 ( -1.042 -1.406 0.000) 1.750 3.137 ( 1.042 -1.406 0.000) 1.750 3.189 ( -0.373 -0.171 0.000) 0.411 3.189 ( 0.373 -0.171 0.000) 0.411 3.233 ( -2.770 -3.491 0.000) 4.457 3.233 ( 2.770 -3.491 0.000) 4.457 3.269 ( -0.937 0.145 0.000) 0.948 3.269 ( 0.937 0.145 0.000) 0.948 3.338 ( -1.455 -3.114 0.000) 3.437 3.338 ( 1.455 -3.114 0.000) 3.437 3.384 ( -1.289 0.184 0.000) 1.302 3.384 ( 1.289 0.184 0.000) 1.302 3.459 ( -2.770 2.729 0.000) 3.888 3.459 ( 2.770 2.729 0.000) 3.888 3.551 ( -3.649 -0.739 0.000) 3.723 3.551 ( 3.649 -0.739 0.000) 3.723 3.623 ( -1.546 0.862 0.000) 1.770 3.623 ( 1.546 0.862 0.000) 1.770 3.663 ( -0.399 -2.422 0.000) 2.455 3.663 ( 0.399 -2.422 0.000) 2.455 3.782 ( -1.811 2.346 0.000) 2.964 3.782 ( 1.811 2.346 0.000) 2.964 3.914 ( -1.262 0.688 0.000) 1.437 3.914 ( 1.262 0.688 0.000) 1.437 4.121 ( -1.422 0.188 0.000) 1.435 4.121 ( 1.422 0.188 0.000) 1.435 4.135 ( -5.371 0.007 0.000) 5.371 4.135 ( 5.371 0.007 0.000) 5.371 4.225 ( -1.394 -0.328 0.000) 1.432 4.225 ( 1.394 -0.328 0.000) 1.432 4.259 ( -1.740 -3.350 0.000) 3.775 4.259 ( 1.740 -3.350 0.000) 3.775 4.346 ( -0.343 1.977 0.000) 2.006 4.346 ( 0.343 1.977 0.000) 2.006 4.424 ( -1.617 0.093 0.000) 1.620 4.424 ( 1.617 0.093 0.000) 1.620 4.529 ( -0.655 2.166 0.000) 2.262 4.529 ( 0.655 2.166 0.000) 2.262 4.575 ( -1.453 -0.289 0.000) 1.482 4.575 ( 1.453 -0.289 0.000) 1.482 4.672 ( -1.933 -1.483 0.000) 2.436 4.672 ( 1.933 -1.483 0.000) 2.436 4.732 ( -0.980 2.699 0.000) 2.871 4.732 ( 0.980 2.699 0.000) 2.871 4.750 ( -1.076 3.019 0.000) 3.205 4.750 ( 1.076 3.019 0.000) 3.205 4.825 ( -3.543 0.998 0.000) 3.681 4.825 ( 3.543 0.998 0.000) 3.681 4.853 ( -2.475 -1.426 0.000) 2.856 4.853 ( 2.475 -1.426 0.000) 2.856 4.907 ( -1.978 -1.668 0.000) 2.587 4.907 ( 1.978 -1.668 0.000) 2.587 4.961 ( -2.289 2.980 0.000) 3.757 4.961 ( 2.289 2.980 0.000) 3.757 5.049 ( -3.056 1.608 0.000) 3.453 5.049 ( 3.056 1.608 0.000) 3.453 5.190 ( -0.335 1.173 0.000) 1.220 5.190 ( 0.335 1.173 0.000) 1.220 5.239 ( -3.075 -0.399 0.000) 3.100 5.239 ( 3.075 -0.399 0.000) 3.100 5.302 ( -0.995 -0.809 0.000) 1.282 5.302 ( 0.995 -0.809 0.000) 1.282 5.348 ( -1.858 3.185 0.000) 3.688 5.348 ( 1.858 3.185 0.000) 3.688 5.483 ( -2.471 -2.538 0.000) 3.542 5.483 ( 2.471 -2.538 0.000) 3.542 5.520 ( -0.931 -2.604 0.000) 2.766 5.520 ( 0.931 -2.604 0.000) 2.766 5.578 ( -1.610 -0.118 0.000) 1.614 5.578 ( 1.610 -0.118 0.000) 1.614 5.622 ( -0.797 0.023 0.000) 0.798 5.622 ( 0.797 0.023 0.000) 0.798 5.676 ( -1.282 -0.394 0.000) 1.341 5.676 ( 1.282 -0.394 0.000) 1.341 5.683 ( -0.340 0.856 0.000) 0.921 5.683 ( 0.340 0.856 0.000) 0.921 5.733 ( -0.969 0.796 0.000) 1.254 5.733 ( 0.969 0.796 0.000) 1.254 5.763 ( -4.327 -1.513 0.000) 4.584 5.763 ( 4.327 -1.513 0.000) 4.584 5.807 ( -0.408 -1.456 0.000) 1.512 5.807 ( 0.408 -1.456 0.000) 1.512 5.849 ( -2.329 2.191 0.000) 3.197 5.849 ( 2.329 2.191 0.000) 3.197 5.921 ( -0.572 0.215 0.000) 0.611 5.921 ( 0.572 0.215 0.000) 0.611 6.005 ( -0.679 0.286 0.000) 0.737 6.005 ( 0.679 0.286 0.000) 0.737 6.054 ( -0.604 -0.182 0.000) 0.630 6.054 ( 0.604 -0.182 0.000) 0.630 6.105 ( -0.103 -0.129 0.000) 0.165 6.105 ( 0.103 -0.129 0.000) 0.165 6.119 ( -0.383 -1.274 0.000) 1.331 6.119 ( 0.383 -1.274 0.000) 1.331 6.256 ( -1.551 -1.483 0.000) 2.146 6.256 ( 1.551 -1.483 0.000) 2.146 6.332 ( -0.397 0.384 0.000) 0.552 6.332 ( 0.397 0.384 0.000) 0.552 6.426 ( -2.008 1.382 0.000) 2.438 6.426 ( 2.008 1.382 0.000) 2.438 6.481 ( -1.237 0.143 0.000) 1.245 6.481 ( 1.237 0.143 0.000) 1.245 6.558 ( -3.039 -1.374 0.000) 3.335 6.558 ( 3.039 -1.374 0.000) 3.335 6.615 ( -1.018 -2.972 0.000) 3.141 6.615 ( 1.018 -2.972 0.000) 3.141 6.748 ( -0.956 2.157 0.000) 2.359 6.748 ( 0.956 2.157 0.000) 2.359 6.833 ( -1.458 2.594 0.000) 2.975 6.833 ( 1.458 2.594 0.000) 2.975 12.417 ( -0.384 0.243 0.000) 0.454 12.417 ( 0.384 0.243 0.000) 0.454 12.440 ( -0.344 -0.023 0.000) 0.345 12.440 ( 0.344 -0.023 0.000) 0.345 12.465 ( -0.594 0.266 0.000) 0.651 12.465 ( 0.594 0.266 0.000) 0.651 12.496 ( -0.227 -0.381 0.000) 0.444 12.496 ( 0.227 -0.381 0.000) 0.444 14.166 ( -1.692 1.329 0.000) 2.151 14.166 ( 1.692 1.329 0.000) 2.151 14.325 ( -1.054 -2.490 0.000) 2.704 14.325 ( 1.054 -2.490 0.000) 2.704 14.460 ( -2.766 3.207 0.000) 4.235 14.460 ( 2.766 3.207 0.000) 4.235 14.555 ( -2.842 1.493 0.000) 3.211 14.555 ( 2.842 1.493 0.000) 3.211 14.591 ( -2.091 0.422 0.000) 2.134 14.591 ( 2.091 0.422 0.000) 2.134 14.653 ( -0.997 0.218 0.000) 1.020 14.653 ( 0.997 0.218 0.000) 1.020 14.726 ( -2.207 -3.801 0.000) 4.396 14.726 ( 2.207 -3.801 0.000) 4.396 14.742 ( -2.062 -3.166 0.000) 3.778 14.742 ( 2.062 -3.166 0.000) 3.778 14.899 ( -2.167 3.863 0.000) 4.430 14.899 ( 2.167 3.863 0.000) 4.430 14.915 ( -1.336 1.891 0.000) 2.315 14.915 ( 1.336 1.891 0.000) 2.315 15.100 ( -3.801 -3.057 0.000) 4.877 15.100 ( 3.801 -3.057 0.000) 4.877 15.356 ( -0.542 -0.382 0.000) 0.662 15.356 ( 0.542 -0.382 0.000) 0.662 ======================= Grid point 14 (6/24) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -0.000 -0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.028 ( -0.000 -0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.232 ( -0.000 -0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.056 ( -0.000 -0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.196 ( -0.000 -0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.204 ( -0.000 -0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.299 ( -0.000 -0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.373 ( -0.000 -0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.488 ( -0.000 -0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.693 ( -0.000 -0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.728 ( -0.000 -0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.017 ( -0.000 -0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.178 ( -0.000 -0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.293 ( -0.000 -0.000 0.000) 0.000 3.293 ( -0.000 -0.000 0.000) 0.000 3.293 ( -0.000 -0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.520 ( -0.000 -0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.525 ( -0.000 -0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.828 ( -0.000 -0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.236 ( -0.000 -0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.820 ( -0.000 -0.000 0.000) 0.000 4.820 ( 0.000 0.000 0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 4.860 ( -0.000 -0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.186 ( -0.000 -0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.198 ( -0.000 -0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.427 ( -0.000 -0.000 0.000) 0.000 5.427 ( 0.000 0.000 0.000) 0.000 5.441 ( -0.000 -0.000 0.000) 0.000 5.441 ( 0.000 0.000 0.000) 0.000 5.452 ( -0.000 -0.000 0.000) 0.000 5.452 ( -0.000 -0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.615 ( 0.000 0.000 0.000) 0.000 5.615 ( 0.000 0.000 0.000) 0.000 5.660 ( 0.000 0.000 0.000) 0.000 5.660 ( 0.000 0.000 0.000) 0.000 5.711 ( 0.000 0.000 0.000) 0.000 5.711 ( 0.000 0.000 0.000) 0.000 5.714 ( -0.000 -0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.048 ( 0.000 0.000 0.000) 0.000 6.048 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.114 ( 0.000 0.000 0.000) 0.000 6.114 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.338 ( 0.000 0.000 0.000) 0.000 6.338 ( 0.000 0.000 0.000) 0.000 6.428 ( 0.000 0.000 0.000) 0.000 6.428 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.535 ( -0.000 -0.000 0.000) 0.000 6.535 ( 0.000 0.000 0.000) 0.000 6.584 ( 0.000 0.000 0.000) 0.000 6.584 ( 0.000 0.000 0.000) 0.000 6.770 ( 0.000 0.000 0.000) 0.000 6.770 ( 0.000 0.000 0.000) 0.000 6.859 ( 0.000 0.000 0.000) 0.000 6.859 ( 0.000 0.000 0.000) 0.000 12.421 ( 0.000 0.000 0.000) 0.000 12.421 ( 0.000 0.000 0.000) 0.000 12.437 ( -0.000 -0.000 0.000) 0.000 12.437 ( 0.000 0.000 0.000) 0.000 12.471 ( 0.000 0.000 0.000) 0.000 12.471 ( 0.000 0.000 0.000) 0.000 12.490 ( 0.000 0.000 0.000) 0.000 12.490 ( 0.000 0.000 0.000) 0.000 14.182 ( 0.000 0.000 0.000) 0.000 14.182 ( 0.000 0.000 0.000) 0.000 14.298 ( 0.000 0.000 0.000) 0.000 14.298 ( 0.000 0.000 0.000) 0.000 14.507 ( 0.000 0.000 0.000) 0.000 14.507 ( 0.000 0.000 0.000) 0.000 14.556 ( 0.000 0.000 0.000) 0.000 14.556 ( 0.000 0.000 0.000) 0.000 14.603 ( 0.000 0.000 0.000) 0.000 14.603 ( 0.000 0.000 0.000) 0.000 14.663 ( -0.000 -0.000 0.000) 0.000 14.663 ( 0.000 0.000 0.000) 0.000 14.690 ( -0.000 -0.000 0.000) 0.000 14.690 ( 0.000 0.000 0.000) 0.000 14.693 ( -0.000 -0.000 0.000) 0.000 14.693 ( 0.000 0.000 0.000) 0.000 14.932 ( 0.000 0.000 0.000) 0.000 14.932 ( 0.000 0.000 0.000) 0.000 14.953 ( -0.000 -0.000 0.000) 0.000 14.953 ( 0.000 0.000 0.000) 0.000 15.054 ( 0.000 0.000 0.000) 0.000 15.054 ( 0.000 0.000 0.000) 0.000 15.352 ( 0.000 0.000 0.000) 0.000 15.352 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 25 (7/24) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 0.000 0.000 22.222) 22.222 0.465 ( 0.000 0.000 22.222) 22.222 0.813 ( 0.000 0.000 36.140) 36.140 1.390 ( 0.000 0.000 1.263) 1.263 1.495 ( 0.000 0.000 2.796) 2.796 1.496 ( 0.000 0.000 -0.145) 0.145 1.496 ( 0.000 0.000 -0.145) 0.145 1.544 ( 0.000 0.000 5.007) 5.007 1.669 ( 0.000 0.000 -0.792) 0.792 1.669 ( 0.000 0.000 -0.792) 0.792 1.764 ( 0.000 0.000 0.816) 0.816 1.783 ( 0.000 0.000 6.920) 6.920 1.783 ( 0.000 0.000 6.920) 6.920 1.798 ( 0.000 0.000 2.946) 2.946 1.875 ( 0.000 0.000 0.586) 0.586 1.960 ( 0.000 0.000 2.043) 2.043 1.988 ( 0.000 0.000 3.550) 3.550 1.988 ( 0.000 0.000 3.550) 3.550 2.055 ( 0.000 0.000 10.991) 10.991 2.093 ( 0.000 0.000 2.151) 2.151 2.104 ( 0.000 0.000 -0.778) 0.778 2.104 ( 0.000 0.000 -0.778) 0.778 2.176 ( 0.000 0.000 -0.840) 0.840 2.176 ( 0.000 0.000 -0.840) 0.840 2.227 ( 0.000 0.000 8.770) 8.770 2.324 ( 0.000 0.000 2.323) 2.323 2.324 ( 0.000 0.000 2.323) 2.323 2.334 ( 0.000 0.000 4.868) 4.868 2.414 ( 0.000 0.000 -1.289) 1.289 2.414 ( 0.000 0.000 -1.289) 1.289 2.462 ( 0.000 0.000 -1.490) 1.490 2.462 ( 0.000 0.000 -1.490) 1.490 2.495 ( 0.000 0.000 3.236) 3.236 2.522 ( 0.000 0.000 -2.681) 2.681 2.614 ( 0.000 0.000 1.251) 1.251 2.614 ( 0.000 0.000 1.251) 1.251 2.630 ( 0.000 0.000 -6.999) 6.999 2.688 ( 0.000 0.000 -0.852) 0.852 2.773 ( 0.000 0.000 -0.580) 0.580 2.773 ( 0.000 0.000 -0.580) 0.580 2.789 ( 0.000 0.000 -9.022) 9.022 2.853 ( 0.000 0.000 -2.209) 2.209 2.920 ( 0.000 0.000 5.009) 5.009 2.920 ( 0.000 0.000 5.009) 5.009 2.948 ( 0.000 0.000 -0.001) 0.001 3.026 ( 0.000 0.000 -3.807) 3.807 3.027 ( 0.000 0.000 6.386) 6.386 3.089 ( 0.000 0.000 2.267) 2.267 3.093 ( 0.000 0.000 2.681) 2.681 3.095 ( 0.000 0.000 -2.177) 2.177 3.095 ( 0.000 0.000 -2.177) 2.177 3.153 ( 0.000 0.000 -2.311) 2.311 3.188 ( 0.000 0.000 0.377) 0.377 3.223 ( 0.000 0.000 -2.639) 2.639 3.225 ( 0.000 0.000 -0.339) 0.339 3.225 ( 0.000 0.000 -0.339) 0.339 3.266 ( 0.000 0.000 -1.517) 1.517 3.266 ( 0.000 0.000 -1.517) 1.517 3.280 ( 0.000 0.000 -3.876) 3.876 3.356 ( 0.000 0.000 0.309) 0.309 3.356 ( 0.000 0.000 0.309) 0.309 3.383 ( 0.000 0.000 -1.797) 1.797 3.474 ( 0.000 0.000 -1.936) 1.936 3.503 ( 0.000 0.000 3.194) 3.194 3.522 ( 0.000 0.000 -2.220) 2.220 3.535 ( 0.000 0.000 0.042) 0.042 3.535 ( 0.000 0.000 0.042) 0.042 3.622 ( 0.000 0.000 0.217) 0.217 3.622 ( 0.000 0.000 0.217) 0.217 3.781 ( 0.000 0.000 1.129) 1.129 3.808 ( 0.000 0.000 2.955) 2.955 3.808 ( 0.000 0.000 2.955) 2.955 3.926 ( 0.000 0.000 -0.539) 0.539 4.008 ( 0.000 0.000 5.310) 5.310 4.044 ( 0.000 0.000 3.865) 3.865 4.085 ( 0.000 0.000 3.438) 3.438 4.120 ( 0.000 0.000 0.229) 0.229 4.150 ( 0.000 0.000 -5.205) 5.205 4.150 ( 0.000 0.000 -5.205) 5.205 4.193 ( 0.000 0.000 4.647) 4.647 4.263 ( 0.000 0.000 -0.507) 0.507 4.307 ( 0.000 0.000 0.602) 0.602 4.307 ( 0.000 0.000 0.602) 0.602 4.410 ( 0.000 0.000 0.507) 0.507 4.410 ( 0.000 0.000 0.507) 0.507 4.484 ( 0.000 0.000 -1.559) 1.559 4.489 ( 0.000 0.000 -0.620) 0.620 4.489 ( 0.000 0.000 -0.620) 0.620 4.546 ( 0.000 0.000 -4.511) 4.511 4.566 ( 0.000 0.000 0.233) 0.233 4.638 ( 0.000 0.000 -4.097) 4.097 4.649 ( 0.000 0.000 -0.979) 0.979 4.660 ( 0.000 0.000 0.428) 0.428 4.660 ( 0.000 0.000 0.428) 0.428 4.749 ( 0.000 0.000 -3.969) 3.969 4.756 ( 0.000 0.000 -0.180) 0.180 4.756 ( 0.000 0.000 -0.180) 0.180 4.794 ( 0.000 0.000 -0.610) 0.610 4.852 ( 0.000 0.000 3.114) 3.114 4.871 ( 0.000 0.000 -3.924) 3.924 4.871 ( 0.000 0.000 -3.924) 3.924 4.938 ( 0.000 0.000 2.008) 2.008 4.944 ( 0.000 0.000 2.049) 2.049 4.995 ( 0.000 0.000 -0.275) 0.275 4.995 ( 0.000 0.000 -0.275) 0.275 5.029 ( 0.000 0.000 -2.503) 2.503 5.103 ( 0.000 0.000 0.532) 0.532 5.202 ( 0.000 0.000 -2.481) 2.481 5.202 ( 0.000 0.000 -2.481) 2.481 5.293 ( 0.000 0.000 1.561) 1.561 5.345 ( 0.000 0.000 -6.532) 6.532 5.354 ( 0.000 0.000 -2.621) 2.621 5.354 ( 0.000 0.000 -2.621) 2.621 5.417 ( 0.000 0.000 4.913) 4.913 5.417 ( 0.000 0.000 4.913) 4.913 5.437 ( 0.000 0.000 -1.407) 1.407 5.481 ( 0.000 0.000 -3.669) 3.669 5.500 ( 0.000 0.000 0.590) 0.590 5.500 ( 0.000 0.000 0.590) 0.590 5.581 ( 0.000 0.000 -3.276) 3.276 5.608 ( 0.000 0.000 -3.178) 3.178 5.620 ( 0.000 0.000 -5.239) 5.239 5.635 ( 0.000 0.000 -1.556) 1.556 5.635 ( 0.000 0.000 -1.556) 1.556 5.688 ( 0.000 0.000 -1.284) 1.284 5.729 ( 0.000 0.000 -1.915) 1.915 5.738 ( 0.000 0.000 -0.486) 0.486 5.738 ( 0.000 0.000 -0.486) 0.486 5.750 ( 0.000 0.000 -0.270) 0.270 5.855 ( 0.000 0.000 0.859) 0.859 5.858 ( 0.000 0.000 5.762) 5.762 5.858 ( 0.000 0.000 5.762) 5.762 5.885 ( 0.000 0.000 3.029) 3.029 5.893 ( 0.000 0.000 6.953) 6.953 5.928 ( 0.000 0.000 0.373) 0.373 5.928 ( 0.000 0.000 0.373) 0.373 5.995 ( 0.000 0.000 -1.657) 1.657 6.033 ( 0.000 0.000 0.402) 0.402 6.033 ( 0.000 0.000 0.402) 0.402 6.043 ( 0.000 0.000 2.786) 2.786 6.066 ( 0.000 0.000 -0.857) 0.857 6.115 ( 0.000 0.000 -0.030) 0.030 6.122 ( 0.000 0.000 -1.402) 1.402 6.122 ( 0.000 0.000 -1.402) 1.402 6.150 ( 0.000 0.000 0.138) 0.138 6.256 ( 0.000 0.000 -1.423) 1.423 6.302 ( 0.000 0.000 0.446) 0.446 6.380 ( 0.000 0.000 -0.118) 0.118 6.406 ( 0.000 0.000 -0.404) 0.404 6.406 ( 0.000 0.000 -0.404) 0.404 6.448 ( 0.000 0.000 4.033) 4.033 6.520 ( 0.000 0.000 -2.146) 2.146 6.520 ( 0.000 0.000 -2.146) 2.146 6.673 ( 0.000 0.000 2.292) 2.292 6.685 ( 0.000 0.000 1.059) 1.059 6.694 ( 0.000 0.000 -0.385) 0.385 6.694 ( 0.000 0.000 -0.385) 0.385 6.724 ( 0.000 0.000 1.419) 1.419 6.724 ( 0.000 0.000 1.419) 1.419 6.827 ( 0.000 0.000 -0.135) 0.135 12.398 ( 0.000 0.000 0.363) 0.363 12.433 ( 0.000 0.000 0.119) 0.119 12.440 ( 0.000 0.000 0.028) 0.028 12.440 ( 0.000 0.000 0.028) 0.028 12.464 ( 0.000 0.000 0.074) 0.074 12.464 ( 0.000 0.000 0.074) 0.074 12.488 ( 0.000 0.000 -0.393) 0.393 12.504 ( 0.000 0.000 -0.205) 0.205 14.138 ( 0.000 0.000 2.574) 2.574 14.223 ( 0.000 0.000 1.623) 1.623 14.223 ( 0.000 0.000 1.623) 1.623 14.363 ( 0.000 0.000 1.575) 1.575 14.396 ( 0.000 0.000 -2.080) 2.080 14.460 ( 0.000 0.000 -2.828) 2.828 14.473 ( 0.000 0.000 -4.323) 4.323 14.473 ( 0.000 0.000 -4.323) 4.323 14.557 ( 0.000 0.000 -3.134) 3.134 14.557 ( 0.000 0.000 -3.134) 3.134 14.604 ( 0.000 0.000 -4.868) 4.868 14.681 ( 0.000 0.000 -3.222) 3.222 14.701 ( 0.000 0.000 -3.841) 3.841 14.701 ( 0.000 0.000 -3.841) 3.841 14.706 ( 0.000 0.000 -4.428) 4.428 14.728 ( 0.000 0.000 -0.634) 0.634 14.949 ( 0.000 0.000 2.855) 2.855 14.949 ( 0.000 0.000 2.855) 2.855 15.045 ( 0.000 0.000 2.790) 2.790 15.045 ( 0.000 0.000 2.790) 2.790 15.047 ( 0.000 0.000 6.354) 6.354 15.240 ( 0.000 0.000 2.643) 2.643 15.358 ( 0.000 0.000 -1.148) 1.148 15.371 ( 0.000 0.000 -0.487) 0.487 ======================= Grid point 26 (8/24) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 14.247 0.000 15.525) 21.071 0.679 ( 18.182 0.000 14.266) 23.111 1.087 ( 20.412 0.000 21.402) 29.576 1.279 ( -8.169 0.000 5.459) 9.825 1.364 ( -7.964 0.000 5.009) 9.408 1.457 ( -3.145 0.000 2.237) 3.859 1.544 ( -1.988 0.000 4.218) 4.663 1.589 ( 4.205 0.000 0.782) 4.277 1.616 ( -1.295 0.000 0.907) 1.581 1.719 ( 2.728 0.000 4.609) 5.356 1.753 ( -1.032 0.000 3.715) 3.856 1.768 ( 3.507 0.000 2.207) 4.144 1.791 ( 0.218 0.000 2.733) 2.742 1.828 ( 0.697 0.000 3.155) 3.231 1.860 ( -3.975 0.000 2.742) 4.829 1.939 ( -1.113 0.000 4.206) 4.351 1.967 ( -3.317 0.000 2.154) 3.955 1.986 ( 0.963 0.000 2.684) 2.851 2.054 ( -0.106 0.000 -0.467) 0.478 2.081 ( 0.832 0.000 1.608) 1.811 2.111 ( -1.133 0.000 1.510) 1.888 2.125 ( 1.471 0.000 -0.225) 1.488 2.172 ( 0.006 0.000 4.923) 4.923 2.205 ( 0.798 0.000 2.803) 2.915 2.260 ( 1.977 0.000 4.345) 4.774 2.276 ( -2.083 0.000 3.463) 4.041 2.339 ( -1.299 0.000 1.025) 1.655 2.349 ( -1.587 0.000 2.464) 2.931 2.385 ( -1.692 0.000 -3.834) 4.191 2.414 ( -0.828 0.000 -1.216) 1.471 2.450 ( 0.054 0.000 1.412) 1.413 2.458 ( 0.817 0.000 0.083) 0.821 2.486 ( 0.057 0.000 -2.116) 2.117 2.578 ( 3.635 0.000 1.704) 4.014 2.589 ( -1.346 0.000 -4.411) 4.612 2.600 ( -1.699 0.000 -1.098) 2.023 2.645 ( -0.141 0.000 1.027) 1.036 2.690 ( 0.308 0.000 -0.748) 0.809 2.745 ( -4.052 0.000 -0.388) 4.071 2.752 ( -0.488 0.000 0.212) 0.532 2.771 ( -0.268 0.000 -1.173) 1.204 2.858 ( -2.297 0.000 -2.413) 3.331 2.897 ( -0.609 0.000 -0.246) 0.656 2.912 ( 1.437 0.000 1.946) 2.419 2.947 ( -1.930 0.000 -0.994) 2.171 2.977 ( -2.053 0.000 1.450) 2.513 3.007 ( -1.578 0.000 -2.411) 2.882 3.038 ( -2.037 0.000 1.442) 2.495 3.059 ( -1.587 0.000 -2.815) 3.232 3.087 ( -0.466 0.000 0.431) 0.635 3.128 ( 3.004 0.000 -1.468) 3.343 3.168 ( 1.629 0.000 -0.962) 1.892 3.191 ( 0.176 0.000 0.129) 0.218 3.197 ( -0.842 0.000 -1.536) 1.751 3.224 ( -1.714 0.000 -0.670) 1.841 3.241 ( -0.316 0.000 -1.791) 1.818 3.269 ( 1.566 0.000 1.267) 2.015 3.283 ( 0.643 0.000 -0.946) 1.144 3.317 ( -1.072 0.000 -3.416) 3.581 3.342 ( 0.902 0.000 -0.185) 0.921 3.379 ( -0.131 0.000 -0.925) 0.934 3.411 ( 2.083 0.000 0.544) 2.153 3.448 ( -2.551 0.000 2.088) 3.296 3.461 ( 2.460 0.000 -2.407) 3.442 3.505 ( -1.459 0.000 -0.618) 1.585 3.559 ( 0.629 0.000 -2.178) 2.267 3.581 ( 3.238 0.000 3.518) 4.782 3.640 ( 1.120 0.000 0.256) 1.149 3.688 ( 3.686 0.000 0.416) 3.709 3.756 ( -4.084 0.000 3.540) 5.405 3.779 ( -0.095 0.000 1.433) 1.437 3.800 ( -0.825 0.000 1.268) 1.513 3.892 ( -2.074 0.000 -0.278) 2.093 3.987 ( -3.931 0.000 2.531) 4.676 4.015 ( 1.183 0.000 1.003) 1.551 4.099 ( -0.467 0.000 -1.655) 1.719 4.120 ( 2.521 0.000 1.980) 3.206 4.150 ( -0.989 0.000 0.302) 1.034 4.211 ( 4.196 0.000 -1.742) 4.543 4.216 ( 2.305 0.000 0.794) 2.437 4.268 ( 1.007 0.000 -0.317) 1.055 4.326 ( 0.509 0.000 1.247) 1.347 4.339 ( 0.284 0.000 -0.318) 0.426 4.388 ( -3.333 0.000 -0.077) 3.334 4.411 ( -0.205 0.000 1.059) 1.079 4.421 ( 0.600 0.000 -1.111) 1.263 4.467 ( -0.599 0.000 0.527) 0.798 4.526 ( 0.391 0.000 -2.586) 2.615 4.539 ( -0.882 0.000 -2.207) 2.377 4.569 ( 1.014 0.000 -0.534) 1.146 4.610 ( -3.111 0.000 -1.928) 3.659 4.627 ( -1.894 0.000 -2.631) 3.242 4.666 ( 0.292 0.000 -2.634) 2.650 4.687 ( 1.598 0.000 -0.939) 1.853 4.742 ( -0.580 0.000 -1.761) 1.854 4.754 ( 1.139 0.000 0.068) 1.141 4.758 ( 0.600 0.000 -2.520) 2.590 4.830 ( 1.105 0.000 0.452) 1.194 4.844 ( 1.670 0.000 -0.359) 1.708 4.862 ( 1.013 0.000 -2.064) 2.299 4.905 ( -0.668 0.000 2.406) 2.497 4.922 ( -1.535 0.000 1.168) 1.929 4.952 ( 3.329 0.000 -1.102) 3.507 4.978 ( -1.403 0.000 -0.010) 1.403 5.037 ( -3.262 0.000 -0.555) 3.309 5.055 ( 3.865 0.000 0.622) 3.915 5.100 ( 0.110 0.000 -2.866) 2.868 5.145 ( -0.467 0.000 1.326) 1.406 5.231 ( 0.151 0.000 -3.823) 3.826 5.256 ( -3.735 0.000 -0.603) 3.784 5.293 ( -1.100 0.000 0.330) 1.148 5.327 ( -4.036 0.000 -0.476) 4.064 5.358 ( -1.154 0.000 -0.594) 1.298 5.361 ( 0.100 0.000 -2.919) 2.920 5.427 ( 1.230 0.000 -0.038) 1.230 5.474 ( 1.452 0.000 0.498) 1.535 5.494 ( 2.201 0.000 -2.151) 3.078 5.511 ( -0.048 0.000 -1.474) 1.475 5.544 ( 2.448 0.000 -0.004) 2.448 5.582 ( -2.496 0.000 -2.551) 3.568 5.604 ( 0.081 0.000 -1.651) 1.653 5.620 ( 2.191 0.000 1.577) 2.700 5.637 ( 1.202 0.000 -1.264) 1.744 5.646 ( 1.970 0.000 -3.645) 4.144 5.694 ( -1.137 0.000 -0.294) 1.174 5.721 ( 0.403 0.000 -0.882) 0.970 5.742 ( -0.632 0.000 1.715) 1.827 5.759 ( 0.864 0.000 -1.176) 1.460 5.799 ( 2.351 0.000 0.586) 2.423 5.806 ( -2.461 0.000 1.443) 2.853 5.822 ( -1.935 0.000 4.101) 4.535 5.852 ( -0.675 0.000 2.687) 2.771 5.878 ( -0.081 0.000 4.606) 4.606 5.895 ( 0.520 0.000 2.083) 2.147 5.938 ( 0.399 0.000 3.470) 3.493 5.968 ( -0.541 0.000 0.496) 0.734 6.001 ( 0.513 0.000 -0.417) 0.661 6.020 ( -0.325 0.000 1.092) 1.140 6.036 ( 0.297 0.000 0.838) 0.889 6.052 ( 0.838 0.000 0.700) 1.092 6.076 ( 0.886 0.000 -1.199) 1.491 6.102 ( -0.886 0.000 -0.968) 1.312 6.132 ( 0.675 0.000 -0.256) 0.721 6.159 ( 0.766 0.000 0.271) 0.812 6.196 ( 5.635 0.000 -4.292) 7.084 6.265 ( -1.332 0.000 1.073) 1.710 6.280 ( 2.071 0.000 -1.397) 2.498 6.345 ( -2.812 0.000 -0.493) 2.855 6.394 ( -1.505 0.000 0.850) 1.728 6.418 ( 0.466 0.000 -0.575) 0.740 6.463 ( -0.095 0.000 -1.257) 1.261 6.498 ( -2.052 0.000 -1.573) 2.585 6.552 ( 2.370 0.000 0.451) 2.412 6.647 ( -2.037 0.000 1.684) 2.643 6.674 ( 0.008 0.000 0.754) 0.755 6.685 ( -0.234 0.000 0.838) 0.870 6.701 ( 0.061 0.000 -0.486) 0.490 6.713 ( -0.764 0.000 1.716) 1.879 6.751 ( 1.951 0.000 0.638) 2.053 6.814 ( -1.022 0.000 0.020) 1.022 12.404 ( 0.566 0.000 0.310) 0.646 12.424 ( -0.458 0.000 0.235) 0.515 12.442 ( -0.112 0.000 0.161) 0.196 12.447 ( 0.279 0.000 -0.081) 0.291 12.455 ( -0.343 0.000 0.185) 0.390 12.466 ( 0.157 0.000 -0.174) 0.235 12.493 ( 0.366 0.000 -0.404) 0.545 12.501 ( -0.283 0.000 -0.141) 0.317 14.150 ( 1.211 0.000 2.546) 2.819 14.207 ( -1.449 0.000 2.146) 2.589 14.266 ( 3.501 0.000 -1.074) 3.662 14.369 ( 0.112 0.000 0.574) 0.584 14.416 ( -1.905 0.000 -2.813) 3.397 14.424 ( 1.404 0.000 -1.440) 2.011 14.474 ( 0.035 0.000 -3.534) 3.534 14.495 ( 0.296 0.000 -3.245) 3.258 14.539 ( -1.135 0.000 -3.184) 3.380 14.557 ( -0.108 0.000 -4.038) 4.040 14.606 ( 0.406 0.000 -2.509) 2.542 14.665 ( 0.221 0.000 -3.003) 3.011 14.675 ( -1.648 0.000 -2.966) 3.393 14.698 ( -0.456 0.000 -3.829) 3.856 14.712 ( -0.586 0.000 -3.027) 3.083 14.730 ( 0.404 0.000 -4.600) 4.618 14.942 ( -0.252 0.000 3.664) 3.673 14.946 ( -0.116 0.000 3.641) 3.643 14.992 ( -2.892 0.000 4.958) 5.740 14.995 ( -2.746 0.000 5.162) 5.847 15.107 ( 3.504 0.000 4.002) 5.319 15.225 ( -1.835 0.000 2.656) 3.229 15.361 ( 0.071 0.000 -0.294) 0.302 15.369 ( -0.246 0.000 -0.368) 0.442 ======================= Grid point 27 (9/24) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -10.781 0.000 7.997) 13.423 0.915 ( 10.781 0.000 7.997) 13.423 1.082 ( -13.899 0.000 8.068) 16.071 1.082 ( 13.899 0.000 8.068) 16.071 1.455 ( -2.381 0.000 5.005) 5.543 1.455 ( 2.381 0.000 5.005) 5.543 1.598 ( -7.716 0.000 6.017) 9.785 1.598 ( 7.716 0.000 6.017) 9.785 1.698 ( -6.473 0.000 0.814) 6.524 1.698 ( 6.473 0.000 0.814) 6.524 1.766 ( -6.990 0.000 7.577) 10.309 1.766 ( 6.990 0.000 7.577) 10.309 1.808 ( -5.071 0.000 7.079) 8.708 1.808 ( 5.071 0.000 7.079) 8.708 1.850 ( -1.476 0.000 2.694) 3.072 1.850 ( 1.476 0.000 2.694) 3.072 1.963 ( -7.209 0.000 1.439) 7.352 1.963 ( 7.209 0.000 1.439) 7.352 2.051 ( -2.543 0.000 -0.649) 2.624 2.051 ( 2.543 0.000 -0.649) 2.624 2.095 ( -1.851 0.000 1.844) 2.612 2.095 ( 1.851 0.000 1.844) 2.612 2.192 ( -1.344 0.000 3.548) 3.794 2.192 ( 1.344 0.000 3.548) 3.794 2.293 ( -1.579 0.000 3.644) 3.971 2.293 ( 1.579 0.000 3.644) 3.971 2.304 ( -2.510 0.000 -3.414) 4.237 2.304 ( 2.510 0.000 -3.414) 4.237 2.391 ( -2.027 0.000 -1.094) 2.304 2.391 ( 2.027 0.000 -1.094) 2.304 2.474 ( -2.722 0.000 0.428) 2.756 2.474 ( 2.722 0.000 0.428) 2.756 2.526 ( -4.739 0.000 -1.338) 4.924 2.526 ( 4.739 0.000 -1.338) 4.924 2.588 ( -3.126 0.000 -2.896) 4.261 2.588 ( 3.126 0.000 -2.896) 4.261 2.658 ( -2.342 0.000 2.439) 3.381 2.658 ( 2.342 0.000 2.439) 3.381 2.745 ( -2.069 0.000 0.882) 2.250 2.745 ( 2.069 0.000 0.882) 2.250 2.792 ( -3.385 0.000 0.905) 3.504 2.792 ( 3.385 0.000 0.905) 3.504 2.900 ( -1.703 0.000 -0.539) 1.786 2.900 ( 1.703 0.000 -0.539) 1.786 2.967 ( -1.370 0.000 -2.701) 3.029 2.967 ( 1.370 0.000 -2.701) 3.029 3.001 ( -1.354 0.000 -2.296) 2.665 3.001 ( 1.354 0.000 -2.296) 2.665 3.063 ( -1.728 0.000 -0.859) 1.930 3.063 ( 1.728 0.000 -0.859) 1.930 3.180 ( -1.869 0.000 -2.082) 2.798 3.180 ( 1.869 0.000 -2.082) 2.798 3.195 ( -0.351 0.000 0.830) 0.901 3.195 ( 0.351 0.000 0.830) 0.901 3.207 ( -2.204 0.000 0.354) 2.232 3.207 ( 2.204 0.000 0.354) 2.232 3.293 ( -3.103 0.000 -1.195) 3.325 3.293 ( 3.103 0.000 -1.195) 3.325 3.311 ( -1.531 0.000 -1.756) 2.330 3.311 ( 1.531 0.000 -1.756) 2.330 3.404 ( -2.198 0.000 1.687) 2.771 3.404 ( 2.198 0.000 1.687) 2.771 3.463 ( -2.692 0.000 -0.793) 2.806 3.463 ( 2.692 0.000 -0.793) 2.806 3.527 ( -3.314 0.000 -1.330) 3.571 3.527 ( 3.314 0.000 -1.330) 3.571 3.655 ( -4.157 0.000 3.652) 5.534 3.655 ( 4.157 0.000 3.652) 5.534 3.691 ( -3.842 0.000 1.026) 3.977 3.691 ( 3.842 0.000 1.026) 3.977 3.794 ( -1.035 0.000 0.080) 1.038 3.794 ( 1.035 0.000 0.080) 1.038 3.904 ( -3.736 0.000 1.690) 4.100 3.904 ( 3.736 0.000 1.690) 4.100 4.071 ( -3.174 0.000 -3.484) 4.713 4.071 ( 3.174 0.000 -3.484) 4.713 4.144 ( -1.061 0.000 1.202) 1.603 4.144 ( 1.061 0.000 1.202) 1.603 4.255 ( -1.399 0.000 1.762) 2.250 4.255 ( 1.399 0.000 1.762) 2.250 4.288 ( -2.436 0.000 -0.353) 2.461 4.288 ( 2.436 0.000 -0.353) 2.461 4.348 ( -1.273 0.000 0.734) 1.469 4.348 ( 1.273 0.000 0.734) 1.469 4.426 ( -0.987 0.000 -1.306) 1.637 4.426 ( 0.987 0.000 -1.306) 1.637 4.492 ( -2.127 0.000 -0.572) 2.203 4.492 ( 2.127 0.000 -0.572) 2.203 4.541 ( -2.980 0.000 -1.710) 3.436 4.541 ( 2.980 0.000 -1.710) 3.436 4.609 ( -1.440 0.000 -2.303) 2.716 4.609 ( 1.440 0.000 -2.303) 2.716 4.683 ( -2.042 0.000 -1.493) 2.530 4.683 ( 2.042 0.000 -1.493) 2.530 4.735 ( -0.222 0.000 -2.613) 2.623 4.735 ( 0.222 0.000 -2.613) 2.623 4.824 ( -3.335 0.000 0.678) 3.403 4.824 ( 3.335 0.000 0.678) 3.403 4.864 ( -2.582 0.000 -1.019) 2.776 4.864 ( 2.582 0.000 -1.019) 2.776 4.913 ( -1.735 0.000 0.185) 1.745 4.913 ( 1.735 0.000 0.185) 1.745 4.985 ( -4.852 0.000 -1.612) 5.113 4.985 ( 4.852 0.000 -1.612) 5.113 5.002 ( -2.116 0.000 2.642) 3.384 5.002 ( 2.116 0.000 2.642) 3.384 5.153 ( -5.706 0.000 -0.015) 5.706 5.153 ( 5.706 0.000 -0.015) 5.706 5.226 ( -2.713 0.000 -2.152) 3.463 5.226 ( 2.713 0.000 -2.152) 3.463 5.279 ( -2.869 0.000 -1.026) 3.047 5.279 ( 2.869 0.000 -1.026) 3.047 5.348 ( -2.415 0.000 -0.163) 2.420 5.348 ( 2.415 0.000 -0.163) 2.420 5.477 ( -2.518 0.000 -2.268) 3.389 5.477 ( 2.518 0.000 -2.268) 3.389 5.504 ( -1.332 0.000 -2.861) 3.156 5.504 ( 1.332 0.000 -2.861) 3.156 5.566 ( -2.753 0.000 -1.169) 2.990 5.566 ( 2.753 0.000 -1.169) 2.990 5.628 ( -2.424 0.000 2.567) 3.531 5.628 ( 2.424 0.000 2.567) 3.531 5.662 ( -0.291 0.000 -2.770) 2.785 5.662 ( 0.291 0.000 -2.770) 2.785 5.701 ( -1.857 0.000 3.126) 3.636 5.701 ( 1.857 0.000 3.126) 3.636 5.734 ( -1.888 0.000 -0.314) 1.914 5.734 ( 1.888 0.000 -0.314) 1.914 5.813 ( -1.151 0.000 0.275) 1.184 5.813 ( 1.151 0.000 0.275) 1.184 5.837 ( -1.705 0.000 2.659) 3.159 5.837 ( 1.705 0.000 2.659) 3.159 5.873 ( -1.661 0.000 1.610) 2.314 5.873 ( 1.661 0.000 1.610) 2.314 5.949 ( -0.818 0.000 3.155) 3.260 5.949 ( 0.818 0.000 3.155) 3.260 6.013 ( -0.517 0.000 1.202) 1.309 6.013 ( 0.517 0.000 1.202) 1.309 6.052 ( -0.923 0.000 -0.266) 0.961 6.052 ( 0.923 0.000 -0.266) 0.961 6.092 ( -0.526 0.000 -1.223) 1.331 6.092 ( 0.526 0.000 -1.223) 1.331 6.150 ( -1.253 0.000 0.917) 1.553 6.150 ( 1.253 0.000 0.917) 1.553 6.277 ( -1.829 0.000 -0.574) 1.917 6.277 ( 1.829 0.000 -0.574) 1.917 6.292 ( -3.314 0.000 -1.951) 3.846 6.292 ( 3.314 0.000 -1.951) 3.846 6.397 ( -2.481 0.000 -1.005) 2.677 6.397 ( 2.481 0.000 -1.005) 2.677 6.463 ( -1.230 0.000 -1.627) 2.039 6.463 ( 1.230 0.000 -1.627) 2.039 6.600 ( -2.775 0.000 2.111) 3.487 6.600 ( 2.775 0.000 2.111) 3.487 6.687 ( -0.924 0.000 0.988) 1.353 6.687 ( 0.924 0.000 0.988) 1.353 6.699 ( -0.836 0.000 0.294) 0.886 6.699 ( 0.836 0.000 0.294) 0.886 6.788 ( -1.842 0.000 -0.221) 1.855 6.788 ( 1.842 0.000 -0.221) 1.855 12.416 ( -0.568 0.000 0.231) 0.613 12.416 ( 0.568 0.000 0.231) 0.613 12.441 ( -0.248 0.000 0.208) 0.324 12.441 ( 0.248 0.000 0.208) 0.324 12.463 ( -0.524 0.000 -0.112) 0.536 12.463 ( 0.524 0.000 -0.112) 0.536 12.497 ( -0.091 0.000 -0.286) 0.300 12.497 ( 0.091 0.000 -0.286) 0.300 14.178 ( -1.611 0.000 2.459) 2.940 14.178 ( 1.611 0.000 2.459) 2.940 14.333 ( -3.434 0.000 -1.562) 3.772 14.333 ( 3.434 0.000 -1.562) 3.772 14.412 ( -1.526 0.000 -0.943) 1.794 14.412 ( 1.526 0.000 -0.943) 1.794 14.502 ( -0.569 0.000 -3.056) 3.109 14.502 ( 0.569 0.000 -3.056) 3.109 14.532 ( -1.552 0.000 -3.549) 3.874 14.532 ( 1.552 0.000 -3.549) 3.874 14.632 ( -1.792 0.000 -2.608) 3.164 14.632 ( 1.792 0.000 -2.608) 3.164 14.688 ( -0.689 0.000 -3.544) 3.610 14.688 ( 0.689 0.000 -3.544) 3.610 14.719 ( -1.476 0.000 -5.039) 5.251 14.719 ( 1.476 0.000 -5.039) 5.251 14.951 ( -0.434 0.000 4.792) 4.812 14.951 ( 0.434 0.000 4.792) 4.812 14.956 ( -0.032 0.000 4.716) 4.716 14.956 ( 0.032 0.000 4.716) 4.716 15.174 ( -3.400 0.000 3.154) 4.638 15.174 ( 3.400 0.000 3.154) 4.638 15.364 ( -0.241 0.000 -0.082) 0.254 15.364 ( 0.241 0.000 -0.082) 0.254 ======================= Grid point 31 (10/24) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 11.031 11.031 14.494) 21.294 0.800 ( 11.938 11.938 13.769) 21.785 1.233 ( 2.235 2.235 7.549) 8.184 1.256 ( -4.959 -4.959 3.186) 7.703 1.397 ( 10.059 10.059 12.408) 18.877 1.404 ( -5.082 -5.082 1.334) 7.310 1.469 ( -6.709 -6.709 6.945) 11.759 1.513 ( -5.437 -5.437 13.621) 15.641 1.613 ( -0.120 -0.120 3.472) 3.476 1.641 ( -0.632 -0.632 0.876) 1.251 1.744 ( -1.284 -1.284 4.454) 4.810 1.799 ( 2.787 2.787 1.982) 4.412 1.817 ( 1.115 1.115 0.700) 1.725 1.823 ( 2.388 2.388 -0.026) 3.378 1.924 ( 0.904 0.904 0.417) 1.344 1.957 ( 2.604 2.604 1.890) 4.140 2.007 ( 3.309 3.309 -0.513) 4.708 2.009 ( 0.930 0.930 4.077) 4.284 2.036 ( 0.161 0.161 0.697) 0.733 2.086 ( -0.286 -0.286 0.288) 0.496 2.116 ( 0.751 0.751 0.095) 1.066 2.151 ( 0.638 0.638 1.298) 1.581 2.199 ( 0.812 0.812 3.731) 3.904 2.218 ( 3.104 3.104 4.730) 6.453 2.261 ( 0.575 0.575 -0.261) 0.854 2.285 ( -1.465 -1.465 4.216) 4.698 2.332 ( -1.191 -1.191 1.955) 2.581 2.336 ( -0.382 -0.382 1.951) 2.025 2.404 ( -1.136 -1.136 -2.677) 3.122 2.429 ( 0.287 0.287 1.412) 1.469 2.437 ( 0.672 0.672 1.694) 1.943 2.448 ( 0.941 0.941 -0.339) 1.373 2.497 ( -3.791 -3.791 1.322) 5.521 2.540 ( 0.935 0.935 -3.595) 3.830 2.567 ( 0.390 0.390 -2.449) 2.511 2.636 ( 0.018 0.018 1.777) 1.777 2.654 ( -1.316 -1.316 1.455) 2.363 2.679 ( -2.665 -2.665 -2.262) 4.395 2.707 ( 0.149 0.149 0.586) 0.623 2.739 ( -0.456 -0.456 0.320) 0.720 2.767 ( -1.109 -1.109 -1.480) 2.156 2.821 ( -2.859 -2.859 -0.043) 4.043 2.891 ( -0.935 -0.935 -1.007) 1.662 2.894 ( -1.379 -1.379 -1.765) 2.630 2.924 ( -2.328 -2.328 0.910) 3.416 2.956 ( -3.340 -3.340 -3.734) 6.022 2.994 ( 1.348 1.348 1.251) 2.280 3.021 ( -1.171 -1.171 -4.005) 4.334 3.038 ( -0.010 -0.010 0.922) 0.923 3.066 ( -0.867 -0.867 -0.309) 1.264 3.144 ( 1.311 1.311 -0.148) 1.860 3.156 ( -1.371 -1.371 -2.742) 3.358 3.192 ( 0.240 0.240 1.645) 1.679 3.208 ( 0.284 0.284 0.575) 0.701 3.231 ( -2.787 -2.787 -0.616) 3.989 3.231 ( 1.213 1.213 -0.468) 1.778 3.249 ( -0.086 -0.086 0.558) 0.572 3.267 ( -1.731 -1.731 -1.487) 2.864 3.317 ( -1.397 -1.397 -2.825) 3.448 3.345 ( -0.047 -0.047 -1.924) 1.925 3.385 ( 0.233 0.233 1.524) 1.559 3.411 ( 2.224 2.224 -0.421) 3.173 3.426 ( -1.110 -1.110 2.408) 2.875 3.480 ( -0.628 -0.628 0.086) 0.893 3.503 ( 2.244 2.244 -1.165) 3.381 3.584 ( 0.245 0.245 -1.728) 1.762 3.620 ( 2.329 2.329 1.852) 3.779 3.660 ( 0.284 0.284 0.881) 0.968 3.664 ( -0.943 -0.943 0.700) 1.506 3.752 ( -2.397 -2.397 4.051) 5.283 3.767 ( 0.972 0.972 1.171) 1.805 3.792 ( -0.376 -0.376 0.180) 0.561 3.891 ( 0.431 0.431 -0.511) 0.795 3.959 ( -1.985 -1.985 1.855) 3.364 4.006 ( 0.312 0.312 -1.058) 1.146 4.083 ( -1.574 -1.574 -2.241) 3.159 4.152 ( 1.999 1.999 0.725) 2.918 4.169 ( 1.645 1.645 0.693) 2.428 4.206 ( -0.881 -0.881 -1.410) 1.882 4.236 ( 1.837 1.837 0.970) 2.774 4.266 ( 0.593 0.593 0.652) 1.062 4.293 ( -2.719 -2.719 1.312) 4.063 4.353 ( -0.477 -0.477 0.113) 0.683 4.383 ( 0.544 0.544 -0.536) 0.937 4.411 ( 1.194 1.194 0.554) 1.778 4.431 ( -1.254 -1.254 -0.975) 2.024 4.479 ( 2.013 2.013 0.623) 2.914 4.527 ( -1.233 -1.233 -3.577) 3.980 4.536 ( -0.535 -0.535 -0.543) 0.931 4.597 ( 1.730 1.730 -1.375) 2.807 4.628 ( -0.320 -0.320 -4.339) 4.362 4.640 ( 1.455 1.455 -0.671) 2.164 4.660 ( 0.711 0.711 -0.865) 1.327 4.677 ( 1.222 1.222 -4.375) 4.703 4.731 ( 0.601 0.601 0.532) 1.003 4.774 ( -0.176 -0.176 -0.831) 0.868 4.788 ( 2.069 2.069 -1.968) 3.527 4.799 ( -0.604 -0.604 1.072) 1.370 4.829 ( 0.691 0.691 -1.717) 1.976 4.890 ( -0.105 -0.105 0.837) 0.850 4.903 ( -2.590 -2.590 1.087) 3.820 4.911 ( 0.640 0.640 -1.898) 2.102 4.946 ( 0.119 0.119 -0.335) 0.375 4.984 ( -3.163 -3.163 -0.201) 4.478 5.039 ( 0.880 0.880 1.860) 2.238 5.065 ( 2.737 2.737 -1.410) 4.119 5.123 ( 1.238 1.238 -3.048) 3.515 5.136 ( -2.465 -2.465 -0.253) 3.496 5.217 ( 2.030 2.030 -1.319) 3.159 5.235 ( 0.130 0.130 -1.572) 1.583 5.309 ( -1.092 -1.092 -1.176) 1.941 5.334 ( -0.170 -0.170 -1.833) 1.849 5.335 ( -0.999 -0.999 -0.179) 1.424 5.361 ( 1.129 1.129 0.750) 1.764 5.431 ( 0.499 0.499 -0.689) 0.986 5.480 ( -0.820 -0.820 0.128) 1.167 5.491 ( 0.834 0.834 -2.716) 2.961 5.524 ( 0.433 0.433 -0.238) 0.656 5.542 ( -0.584 -0.584 -2.141) 2.295 5.583 ( -1.583 -1.583 -1.054) 2.474 5.598 ( -1.714 -1.714 -1.991) 3.137 5.616 ( -0.120 -0.120 -2.157) 2.164 5.650 ( 2.639 2.639 0.883) 3.835 5.667 ( 1.251 1.251 -2.046) 2.705 5.697 ( 0.916 0.916 0.035) 1.296 5.711 ( 1.185 1.185 0.915) 1.910 5.758 ( -0.033 -0.033 -0.336) 0.339 5.763 ( -1.593 -1.593 4.028) 4.615 5.790 ( 0.058 0.058 2.264) 2.266 5.804 ( 1.063 1.063 -0.137) 1.510 5.816 ( -0.432 -0.432 3.785) 3.833 5.856 ( 0.019 0.019 2.369) 2.369 5.891 ( 0.374 0.374 3.229) 3.272 5.891 ( 0.327 0.327 1.738) 1.799 5.921 ( -1.918 -1.918 1.349) 3.030 5.945 ( -0.353 -0.353 2.357) 2.409 6.003 ( 0.455 0.455 -0.101) 0.651 6.020 ( -0.136 -0.136 1.499) 1.511 6.049 ( 0.491 0.491 0.355) 0.780 6.055 ( 0.142 0.142 0.998) 1.018 6.081 ( 0.638 0.638 -1.248) 1.540 6.099 ( -0.307 -0.307 -0.717) 0.838 6.126 ( -0.227 -0.227 -0.042) 0.324 6.148 ( -0.621 -0.621 0.495) 1.008 6.230 ( 1.156 1.156 -2.433) 2.931 6.278 ( 1.983 1.983 -0.418) 2.836 6.288 ( -0.651 -0.651 -0.446) 1.023 6.309 ( -1.043 -1.043 -0.898) 1.727 6.398 ( 0.304 0.304 -0.517) 0.672 6.429 ( 0.332 0.332 -1.714) 1.777 6.462 ( -0.737 -0.737 -1.159) 1.559 6.521 ( 0.532 0.532 1.698) 1.857 6.522 ( -0.840 -0.840 -1.384) 1.824 6.638 ( -2.290 -2.290 1.408) 3.531 6.639 ( -1.054 -1.054 2.766) 3.142 6.661 ( -1.499 -1.499 1.330) 2.502 6.712 ( 1.802 1.802 -0.264) 2.562 6.749 ( 0.688 0.688 0.345) 1.032 6.766 ( 2.103 2.103 -0.767) 3.071 6.820 ( 0.065 0.065 -1.130) 1.134 12.409 ( 0.486 0.486 0.284) 0.744 12.422 ( -0.127 -0.127 0.282) 0.334 12.441 ( -0.014 -0.014 0.131) 0.132 12.451 ( -0.527 -0.527 0.028) 0.746 12.454 ( 0.419 0.419 0.028) 0.593 12.464 ( 0.149 0.149 -0.237) 0.317 12.495 ( 0.072 0.072 -0.377) 0.391 12.497 ( -0.279 -0.279 -0.069) 0.401 14.164 ( 1.300 1.300 2.540) 3.135 14.212 ( -0.413 -0.413 1.985) 2.070 14.276 ( 1.607 1.607 -1.173) 2.557 14.347 ( -1.685 -1.685 -0.427) 2.421 14.427 ( -0.226 -0.226 -0.635) 0.711 14.449 ( 1.916 1.916 -1.960) 3.345 14.456 ( 0.132 0.132 -4.014) 4.019 14.518 ( 0.155 0.155 -4.055) 4.061 14.525 ( 0.824 0.824 -3.807) 3.982 14.584 ( 1.029 1.029 -3.042) 3.371 14.601 ( -0.685 -0.685 -3.245) 3.387 14.644 ( -1.884 -1.884 -2.211) 3.462 14.654 ( 0.023 0.023 -2.537) 2.537 14.683 ( -0.500 -0.500 -3.096) 3.176 14.719 ( -0.943 -0.943 -4.698) 4.884 14.724 ( -0.399 -0.399 -3.254) 3.303 14.946 ( 0.276 0.276 3.411) 3.433 14.949 ( 0.585 0.585 4.151) 4.233 14.980 ( -1.082 -1.082 3.662) 3.968 14.996 ( -0.378 -0.378 4.826) 4.855 15.104 ( 0.792 0.792 4.463) 4.602 15.202 ( -2.299 -2.299 2.921) 4.371 15.358 ( -0.125 -0.125 0.092) 0.199 15.365 ( -0.293 -0.293 -0.228) 0.473 ======================= Grid point 32 (11/24) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -10.622 6.636 8.923) 15.378 0.982 ( 10.622 6.636 8.923) 15.378 1.112 ( -13.172 4.677 9.804) 17.074 1.112 ( 13.172 4.677 9.804) 17.074 1.352 ( -4.684 -10.005 6.506) 12.820 1.352 ( 4.684 -10.005 6.506) 12.820 1.536 ( -6.124 -12.217 8.812) 16.261 1.536 ( 6.124 -12.217 8.812) 16.261 1.611 ( -3.365 0.176 1.257) 3.597 1.611 ( 3.365 0.176 1.257) 3.597 1.806 ( -2.186 4.243 -0.347) 4.785 1.806 ( 2.186 4.243 -0.347) 4.785 1.884 ( -5.075 5.302 1.657) 7.524 1.884 ( 5.075 5.302 1.657) 7.524 1.952 ( -8.711 8.174 4.557) 12.785 1.952 ( 8.711 8.174 4.557) 12.785 2.006 ( -4.301 2.781 3.555) 6.235 2.006 ( 4.301 2.781 3.555) 6.235 2.069 ( -1.794 1.058 -0.759) 2.217 2.069 ( 1.794 1.058 -0.759) 2.217 2.134 ( -2.647 3.987 2.307) 5.313 2.134 ( 2.647 3.987 2.307) 5.313 2.193 ( -1.641 0.821 2.862) 3.399 2.193 ( 1.641 0.821 2.862) 3.399 2.276 ( -1.085 -1.523 -1.664) 2.503 2.276 ( 1.085 -1.523 -1.664) 2.503 2.308 ( -1.949 1.180 2.566) 3.432 2.308 ( 1.949 1.180 2.566) 3.432 2.422 ( -1.450 0.990 1.644) 2.405 2.422 ( 1.450 0.990 1.644) 2.405 2.439 ( -1.197 -1.588 -0.262) 2.006 2.439 ( 1.197 -1.588 -0.262) 2.006 2.525 ( -5.025 -1.543 -1.444) 5.451 2.525 ( 5.025 -1.543 -1.444) 5.451 2.587 ( -1.663 -2.963 0.319) 3.413 2.587 ( 1.663 -2.963 0.319) 3.413 2.648 ( -2.461 2.252 -0.046) 3.336 2.648 ( 2.461 2.252 -0.046) 3.336 2.724 ( -1.979 -2.451 0.684) 3.224 2.724 ( 1.979 -2.451 0.684) 3.224 2.775 ( -2.169 -2.583 -0.329) 3.389 2.775 ( 2.169 -2.583 -0.329) 3.389 2.869 ( -0.430 -3.078 -1.484) 3.444 2.869 ( 0.430 -3.078 -1.484) 3.444 2.926 ( -1.093 -1.463 -1.983) 2.696 2.926 ( 1.093 -1.463 -1.983) 2.696 3.016 ( -1.249 1.209 -0.256) 1.757 3.016 ( 1.249 1.209 -0.256) 1.757 3.041 ( -1.846 -2.608 -1.977) 3.757 3.041 ( 1.846 -2.608 -1.977) 3.757 3.145 ( -1.077 -1.464 -0.771) 1.974 3.145 ( 1.077 -1.464 -0.771) 1.974 3.198 ( -0.885 -0.476 0.924) 1.365 3.198 ( 0.885 -0.476 0.924) 1.365 3.213 ( -1.636 -0.227 -0.376) 1.694 3.213 ( 1.636 -0.227 -0.376) 1.694 3.270 ( -1.378 -1.608 -0.168) 2.124 3.270 ( 1.378 -1.608 -0.168) 2.124 3.308 ( -2.572 -0.799 -1.558) 3.111 3.308 ( 2.572 -0.799 -1.558) 3.111 3.406 ( -1.095 0.607 1.851) 2.235 3.406 ( 1.095 0.607 1.851) 2.235 3.461 ( -2.244 1.775 -0.053) 2.862 3.461 ( 2.244 1.775 -0.053) 2.862 3.540 ( -2.636 -0.094 -1.154) 2.879 3.540 ( 2.636 -0.094 -1.154) 2.879 3.653 ( -0.834 -1.802 1.947) 2.781 3.653 ( 0.834 -1.802 1.947) 2.781 3.694 ( -2.868 0.006 2.719) 3.952 3.694 ( 2.868 0.006 2.719) 3.952 3.783 ( -0.684 1.651 -0.111) 1.790 3.783 ( 0.684 1.651 -0.111) 1.790 3.920 ( -2.414 0.644 -0.019) 2.498 3.920 ( 2.414 0.644 -0.019) 2.498 4.047 ( -3.023 -2.652 -3.065) 5.056 4.047 ( 3.023 -2.652 -3.065) 5.056 4.166 ( -1.711 2.077 0.573) 2.752 4.166 ( 1.711 2.077 0.573) 2.752 4.227 ( -1.778 -2.335 -0.371) 2.958 4.227 ( 1.778 -2.335 -0.371) 2.958 4.274 ( -1.216 -1.552 1.706) 2.608 4.274 ( 1.216 -1.552 1.706) 2.608 4.372 ( -2.279 2.860 1.226) 3.857 4.372 ( 2.279 2.860 1.226) 3.857 4.419 ( -1.350 0.059 -0.410) 1.412 4.419 ( 1.350 0.059 -0.410) 1.412 4.497 ( -1.273 -0.413 -2.831) 3.132 4.497 ( 1.273 -0.413 -2.831) 3.132 4.566 ( -3.115 1.935 -0.991) 3.799 4.566 ( 3.115 1.935 -0.991) 3.799 4.641 ( -1.567 2.717 -1.530) 3.490 4.641 ( 1.567 2.717 -1.530) 3.490 4.693 ( -1.717 0.789 -3.131) 3.657 4.693 ( 1.717 0.789 -3.131) 3.657 4.760 ( -0.846 1.009 -0.556) 1.429 4.760 ( 0.846 1.009 -0.556) 1.429 4.804 ( -3.309 -0.240 -0.387) 3.341 4.804 ( 3.309 -0.240 -0.387) 3.341 4.855 ( -1.857 -1.611 -1.944) 3.135 4.855 ( 1.857 -1.611 -1.944) 3.135 4.904 ( -1.540 -1.177 1.565) 2.491 4.904 ( 1.540 -1.177 1.565) 2.491 4.947 ( -1.254 -2.374 -0.716) 2.779 4.947 ( 1.254 -2.374 -0.716) 2.779 5.042 ( -2.724 4.684 -0.557) 5.447 5.042 ( 2.724 4.684 -0.557) 5.447 5.157 ( -2.605 -1.719 -2.537) 4.023 5.157 ( 2.605 -1.719 -2.537) 4.023 5.232 ( -1.768 0.854 -0.783) 2.114 5.232 ( 1.768 0.854 -0.783) 2.114 5.316 ( -1.991 2.425 0.186) 3.143 5.316 ( 1.991 2.425 0.186) 3.143 5.345 ( -2.993 1.742 -0.097) 3.465 5.345 ( 2.993 1.742 -0.097) 3.465 5.464 ( -3.474 -1.142 -2.127) 4.231 5.464 ( 3.474 -1.142 -2.127) 4.231 5.505 ( -1.852 -0.759 -1.664) 2.603 5.505 ( 1.852 -0.759 -1.664) 2.603 5.547 ( -1.640 -3.519 -1.046) 4.021 5.547 ( 1.640 -3.519 -1.046) 4.021 5.591 ( -1.998 -0.825 -1.677) 2.736 5.591 ( 1.998 -0.825 -1.677) 2.736 5.689 ( -0.614 1.955 0.344) 2.078 5.689 ( 0.614 1.955 0.344) 2.078 5.721 ( -1.759 1.106 2.480) 3.235 5.721 ( 1.759 1.106 2.480) 3.235 5.744 ( -1.659 -0.266 0.003) 1.681 5.744 ( 1.659 -0.266 0.003) 1.681 5.801 ( -1.417 0.885 3.058) 3.485 5.801 ( 1.417 0.885 3.058) 3.485 5.841 ( -2.427 0.291 2.817) 3.730 5.841 ( 2.427 0.291 2.817) 3.730 5.882 ( -1.245 0.554 1.441) 1.984 5.882 ( 1.245 0.554 1.441) 1.984 5.934 ( -1.240 -1.298 1.731) 2.494 5.934 ( 1.240 -1.298 1.731) 2.494 6.015 ( -0.549 0.250 0.985) 1.155 6.015 ( 0.549 0.250 0.985) 1.155 6.052 ( -0.362 -0.065 0.051) 0.371 6.052 ( 0.362 -0.065 0.051) 0.371 6.096 ( -0.500 0.388 -0.888) 1.090 6.096 ( 0.500 0.388 -0.888) 1.090 6.131 ( -0.967 -1.637 0.878) 2.094 6.131 ( 0.967 -1.637 0.878) 2.094 6.248 ( -1.730 -1.835 -0.874) 2.669 6.248 ( 1.730 -1.835 -0.874) 2.669 6.312 ( -0.639 0.950 -1.527) 1.909 6.312 ( 0.639 0.950 -1.527) 1.909 6.418 ( -1.674 1.188 -0.857) 2.224 6.418 ( 1.674 1.188 -0.857) 2.224 6.465 ( -2.284 1.030 -1.295) 2.820 6.465 ( 2.284 1.030 -1.295) 2.820 6.580 ( -3.285 -1.920 1.803) 4.210 6.580 ( 3.285 -1.920 1.803) 4.210 6.640 ( -0.650 -2.147 2.190) 3.135 6.640 ( 0.650 -2.147 2.190) 3.135 6.742 ( -1.171 1.864 -0.302) 2.222 6.742 ( 1.171 1.864 -0.302) 2.222 6.805 ( -1.637 1.378 -1.639) 2.695 6.805 ( 1.637 1.378 -1.639) 2.695 12.419 ( -0.395 0.284 0.264) 0.553 12.419 ( 0.395 0.284 0.264) 0.553 12.441 ( -0.268 -0.094 0.126) 0.311 12.441 ( 0.268 -0.094 0.126) 0.311 12.463 ( -0.385 0.157 -0.178) 0.452 12.463 ( 0.385 0.157 -0.178) 0.452 12.495 ( -0.055 -0.257 -0.185) 0.321 12.495 ( 0.055 -0.257 -0.185) 0.321 14.191 ( -1.481 1.113 2.267) 2.928 14.191 ( 1.481 1.113 2.267) 2.928 14.314 ( -1.941 -1.387 -0.649) 2.472 14.314 ( 1.941 -1.387 -0.649) 2.472 14.430 ( -1.091 1.535 -2.314) 2.984 14.430 ( 1.091 1.535 -2.314) 2.984 14.515 ( -2.438 0.809 -3.424) 4.281 14.515 ( 2.438 0.809 -3.424) 4.281 14.541 ( -2.592 0.457 -3.459) 4.346 14.541 ( 2.592 0.457 -3.459) 4.346 14.623 ( -1.346 0.182 -2.682) 3.007 14.623 ( 1.346 0.182 -2.682) 3.007 14.673 ( -1.498 -1.545 -3.012) 3.702 14.673 ( 1.498 -1.545 -3.012) 3.702 14.707 ( -1.172 -1.321 -3.430) 3.858 14.707 ( 1.172 -1.321 -3.430) 3.858 14.958 ( -1.033 0.366 3.208) 3.390 14.958 ( 1.033 0.366 3.208) 3.390 14.972 ( -1.712 1.787 4.416) 5.062 14.972 ( 1.712 1.787 4.416) 5.062 15.147 ( -3.184 -2.399 3.703) 5.441 15.147 ( 3.184 -2.399 3.703) 5.441 15.360 ( -0.245 -0.274 0.068) 0.374 15.360 ( 0.245 -0.274 0.068) 0.374 ======================= Grid point 39 (12/24) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -0.000 -0.000 10.054) 10.054 1.140 ( 0.000 0.000 10.054) 10.054 1.146 ( -0.000 -0.000 9.859) 9.859 1.146 ( -0.000 -0.000 9.859) 9.859 1.264 ( 0.000 0.000 2.596) 2.596 1.264 ( 0.000 0.000 2.596) 2.596 1.312 ( -0.000 -0.000 16.562) 16.562 1.312 ( 0.000 0.000 16.562) 16.562 1.624 ( 0.000 0.000 -2.907) 2.907 1.624 ( 0.000 0.000 -2.907) 2.907 1.845 ( 0.000 0.000 -0.638) 0.638 1.845 ( 0.000 0.000 -0.638) 0.638 1.967 ( 0.000 0.000 1.950) 1.950 1.967 ( 0.000 0.000 1.950) 1.950 1.987 ( 0.000 0.000 1.185) 1.185 1.987 ( 0.000 0.000 1.185) 1.185 2.035 ( -0.000 -0.000 -1.595) 1.595 2.035 ( 0.000 0.000 -1.595) 1.595 2.127 ( 0.000 0.000 3.487) 3.487 2.127 ( 0.000 0.000 3.487) 3.487 2.186 ( 0.000 0.000 -1.427) 1.427 2.186 ( 0.000 0.000 -1.427) 1.427 2.239 ( 0.000 0.000 0.271) 0.271 2.239 ( 0.000 0.000 0.271) 0.271 2.267 ( -0.000 -0.000 4.954) 4.954 2.267 ( 0.000 0.000 4.954) 4.954 2.314 ( -0.000 -0.000 3.865) 3.865 2.314 ( 0.000 0.000 3.865) 3.865 2.422 ( -0.000 -0.000 2.744) 2.744 2.422 ( 0.000 0.000 2.744) 2.744 2.434 ( -0.000 -0.000 -3.457) 3.457 2.434 ( 0.000 0.000 -3.457) 3.457 2.444 ( 0.000 0.000 4.843) 4.843 2.444 ( 0.000 0.000 4.843) 4.843 2.560 ( 0.000 0.000 0.378) 0.378 2.560 ( 0.000 0.000 0.378) 0.378 2.691 ( 0.000 0.000 -1.389) 1.389 2.691 ( 0.000 0.000 -1.389) 1.389 2.704 ( -0.000 -0.000 -1.456) 1.456 2.704 ( 0.000 0.000 -1.456) 1.456 2.711 ( 0.000 0.000 1.983) 1.983 2.711 ( 0.000 0.000 1.983) 1.983 2.834 ( 0.000 0.000 -4.391) 4.391 2.834 ( 0.000 0.000 -4.391) 4.391 2.928 ( 0.000 0.000 -0.110) 0.110 2.928 ( 0.000 0.000 -0.110) 0.110 2.983 ( 0.000 0.000 -5.294) 5.294 2.983 ( 0.000 0.000 -5.294) 5.294 3.052 ( -0.000 -0.000 2.896) 2.896 3.052 ( 0.000 0.000 2.896) 2.896 3.132 ( 0.000 0.000 0.737) 0.737 3.132 ( 0.000 0.000 0.737) 0.737 3.184 ( 0.000 0.000 -0.791) 0.791 3.184 ( 0.000 0.000 -0.791) 0.791 3.194 ( 0.000 0.000 1.057) 1.057 3.194 ( 0.000 0.000 1.057) 1.057 3.276 ( 0.000 0.000 -0.535) 0.535 3.276 ( 0.000 0.000 -0.535) 0.535 3.289 ( -0.000 -0.000 -0.396) 0.396 3.289 ( 0.000 0.000 -0.396) 0.396 3.415 ( 0.000 0.000 1.950) 1.950 3.415 ( 0.000 0.000 1.950) 1.950 3.511 ( -0.000 -0.000 -0.856) 0.856 3.511 ( 0.000 0.000 -0.856) 0.856 3.515 ( -0.000 -0.000 -0.424) 0.424 3.515 ( -0.000 -0.000 -0.424) 0.424 3.619 ( 0.000 0.000 2.202) 2.202 3.619 ( 0.000 0.000 2.202) 2.202 3.697 ( 0.000 0.000 2.638) 2.638 3.697 ( 0.000 0.000 2.638) 2.638 3.822 ( 0.000 0.000 -0.490) 0.490 3.822 ( 0.000 0.000 -0.490) 0.490 3.917 ( 0.000 0.000 -0.410) 0.410 3.917 ( 0.000 0.000 -0.410) 0.410 4.009 ( 0.000 0.000 -3.399) 3.399 4.009 ( 0.000 0.000 -3.399) 3.399 4.194 ( -0.000 -0.000 -0.350) 0.350 4.194 ( 0.000 0.000 -0.350) 0.350 4.211 ( 0.000 0.000 -1.380) 1.380 4.211 ( 0.000 0.000 -1.380) 1.380 4.243 ( -0.000 -0.000 3.296) 3.296 4.243 ( 0.000 0.000 3.296) 3.296 4.411 ( 0.000 0.000 2.594) 2.594 4.411 ( 0.000 0.000 2.594) 2.594 4.427 ( 0.000 0.000 -0.673) 0.673 4.427 ( 0.000 0.000 -0.673) 0.673 4.479 ( 0.000 0.000 -4.197) 4.197 4.479 ( 0.000 0.000 -4.197) 4.197 4.603 ( 0.000 0.000 2.331) 2.331 4.603 ( 0.000 0.000 2.331) 2.331 4.652 ( 0.000 0.000 -5.841) 5.841 4.652 ( 0.000 0.000 -5.841) 5.841 4.705 ( 0.000 0.000 -2.185) 2.185 4.705 ( 0.000 0.000 -2.185) 2.185 4.778 ( -0.000 -0.000 1.582) 1.582 4.778 ( 0.000 0.000 1.582) 1.582 4.804 ( 0.000 0.000 -1.649) 1.649 4.804 ( 0.000 0.000 -1.649) 1.649 4.822 ( 0.000 0.000 -2.611) 2.611 4.822 ( 0.000 0.000 -2.611) 2.611 4.889 ( 0.000 0.000 1.812) 1.812 4.889 ( 0.000 0.000 1.812) 1.812 4.940 ( 0.000 0.000 -1.842) 1.842 4.940 ( 0.000 0.000 -1.842) 1.842 5.097 ( 0.000 0.000 -0.400) 0.400 5.097 ( 0.000 0.000 -0.400) 0.400 5.133 ( 0.000 0.000 -5.598) 5.598 5.133 ( 0.000 0.000 -5.598) 5.598 5.227 ( 0.000 0.000 0.992) 0.992 5.227 ( 0.000 0.000 0.992) 0.992 5.370 ( -0.000 -0.000 3.801) 3.801 5.370 ( 0.000 0.000 3.801) 3.801 5.386 ( 0.000 0.000 -3.438) 3.438 5.386 ( 0.000 0.000 -3.438) 3.438 5.412 ( -0.000 -0.000 -1.898) 1.898 5.412 ( 0.000 0.000 -1.898) 1.898 5.473 ( 0.000 0.000 1.374) 1.374 5.473 ( 0.000 0.000 1.374) 1.374 5.537 ( -0.000 -0.000 -4.508) 4.508 5.537 ( 0.000 0.000 -4.508) 4.508 5.571 ( 0.000 0.000 -2.123) 2.123 5.571 ( 0.000 0.000 -2.123) 2.123 5.722 ( -0.000 -0.000 0.836) 0.836 5.722 ( 0.000 0.000 0.836) 0.836 5.723 ( -0.000 -0.000 0.820) 0.820 5.723 ( 0.000 0.000 0.820) 0.820 5.732 ( 0.000 0.000 3.630) 3.630 5.732 ( 0.000 0.000 3.630) 3.630 5.826 ( 0.000 0.000 2.834) 2.834 5.826 ( 0.000 0.000 2.834) 2.834 5.845 ( 0.000 0.000 5.735) 5.735 5.845 ( 0.000 0.000 5.735) 5.735 5.902 ( -0.000 -0.000 -1.901) 1.901 5.902 ( -0.000 -0.000 -1.901) 1.901 5.903 ( -0.000 -0.000 2.145) 2.145 5.903 ( 0.000 0.000 2.145) 2.145 6.022 ( 0.000 0.000 1.225) 1.225 6.022 ( 0.000 0.000 1.225) 1.225 6.048 ( 0.000 0.000 0.153) 0.153 6.048 ( 0.000 0.000 0.153) 0.153 6.105 ( -0.000 -0.000 -0.789) 0.789 6.105 ( 0.000 0.000 -0.789) 0.789 6.107 ( 0.000 0.000 0.864) 0.864 6.107 ( 0.000 0.000 0.864) 0.864 6.226 ( 0.000 0.000 -1.693) 1.693 6.226 ( 0.000 0.000 -1.693) 1.693 6.324 ( 0.000 0.000 -1.071) 1.071 6.324 ( 0.000 0.000 -1.071) 1.071 6.419 ( 0.000 0.000 -0.824) 0.824 6.419 ( 0.000 0.000 -0.824) 0.824 6.499 ( 0.000 0.000 -0.847) 0.847 6.499 ( 0.000 0.000 -0.847) 0.847 6.545 ( -0.000 -0.000 1.354) 1.354 6.545 ( 0.000 0.000 1.354) 1.354 6.620 ( 0.000 0.000 3.106) 3.106 6.620 ( 0.000 0.000 3.106) 3.106 6.760 ( 0.000 0.000 -0.612) 0.612 6.760 ( 0.000 0.000 -0.612) 0.612 6.821 ( 0.000 0.000 -2.641) 2.641 6.821 ( 0.000 0.000 -2.641) 2.641 12.423 ( 0.000 0.000 0.296) 0.296 12.423 ( 0.000 0.000 0.296) 0.296 12.438 ( 0.000 0.000 0.090) 0.090 12.438 ( 0.000 0.000 0.090) 0.090 12.467 ( 0.000 0.000 -0.376) 0.376 12.467 ( 0.000 0.000 -0.376) 0.376 12.491 ( 0.000 0.000 0.006) 0.006 12.491 ( 0.000 0.000 0.006) 0.006 14.204 ( 0.000 0.000 2.017) 2.017 14.204 ( 0.000 0.000 2.017) 2.017 14.299 ( 0.000 0.000 0.127) 0.127 14.299 ( 0.000 0.000 0.127) 0.127 14.459 ( -0.000 -0.000 -3.518) 3.518 14.459 ( 0.000 0.000 -3.518) 3.518 14.496 ( 0.000 0.000 -4.094) 4.094 14.496 ( 0.000 0.000 -4.094) 4.094 14.566 ( 0.000 0.000 -3.044) 3.044 14.566 ( 0.000 0.000 -3.044) 3.044 14.624 ( 0.000 0.000 -3.065) 3.065 14.624 ( 0.000 0.000 -3.065) 3.065 14.664 ( 0.000 0.000 -2.386) 2.386 14.664 ( 0.000 0.000 -2.386) 2.386 14.680 ( 0.000 0.000 -1.741) 1.741 14.680 ( 0.000 0.000 -1.741) 1.741 14.962 ( 0.000 0.000 2.358) 2.358 14.962 ( 0.000 0.000 2.358) 2.358 14.998 ( 0.000 0.000 3.143) 3.143 14.998 ( 0.000 0.000 3.143) 3.143 15.114 ( 0.000 0.000 4.628) 4.628 15.114 ( 0.000 0.000 4.628) 4.628 15.357 ( 0.000 0.000 0.191) 0.191 15.357 ( 0.000 0.000 0.191) 0.191 ======================= Grid point 50 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.000 0.000 21.772) 21.772 0.937 ( 0.000 0.000 21.772) 21.772 1.423 ( 0.000 0.000 17.062) 17.062 1.501 ( 0.000 0.000 8.420) 8.420 1.538 ( 0.000 0.000 1.411) 1.411 1.538 ( 0.000 0.000 1.411) 1.411 1.649 ( 0.000 0.000 -1.286) 1.286 1.649 ( 0.000 0.000 -1.286) 1.286 1.671 ( 0.000 0.000 6.151) 6.151 1.671 ( 0.000 0.000 14.735) 14.735 1.801 ( 0.000 0.000 2.716) 2.716 1.803 ( 0.000 0.000 -2.776) 2.776 1.803 ( 0.000 0.000 -2.776) 2.776 1.846 ( 0.000 0.000 0.764) 0.764 1.937 ( 0.000 0.000 3.485) 3.485 1.968 ( 0.000 0.000 -1.782) 1.782 1.969 ( 0.000 0.000 -4.962) 4.962 1.969 ( 0.000 0.000 -4.962) 4.962 2.134 ( 0.000 0.000 1.172) 1.172 2.134 ( 0.000 0.000 1.172) 1.172 2.157 ( 0.000 0.000 3.513) 3.513 2.206 ( 0.000 0.000 2.755) 2.755 2.206 ( 0.000 0.000 2.755) 2.755 2.250 ( 0.000 0.000 2.185) 2.185 2.281 ( 0.000 0.000 0.511) 0.511 2.309 ( 0.000 0.000 -1.198) 1.198 2.309 ( 0.000 0.000 -1.198) 1.198 2.404 ( 0.000 0.000 1.720) 1.720 2.404 ( 0.000 0.000 1.720) 1.720 2.414 ( 0.000 0.000 7.446) 7.446 2.481 ( 0.000 0.000 -4.726) 4.726 2.514 ( 0.000 0.000 -0.730) 0.730 2.517 ( 0.000 0.000 2.253) 2.253 2.517 ( 0.000 0.000 2.253) 2.253 2.604 ( 0.000 0.000 -2.690) 2.690 2.609 ( 0.000 0.000 -2.337) 2.337 2.609 ( 0.000 0.000 -2.337) 2.337 2.650 ( 0.000 0.000 -5.275) 5.275 2.667 ( 0.000 0.000 3.476) 3.476 2.795 ( 0.000 0.000 5.761) 5.761 2.795 ( 0.000 0.000 5.761) 5.761 2.805 ( 0.000 0.000 0.713) 0.713 2.883 ( 0.000 0.000 -5.841) 5.841 2.964 ( 0.000 0.000 -2.797) 2.797 3.010 ( 0.000 0.000 -4.978) 4.978 3.012 ( 0.000 0.000 -5.105) 5.105 3.037 ( 0.000 0.000 1.644) 1.644 3.037 ( 0.000 0.000 1.644) 1.644 3.058 ( 0.000 0.000 1.094) 1.094 3.058 ( 0.000 0.000 1.094) 1.094 3.154 ( 0.000 0.000 0.131) 0.131 3.181 ( 0.000 0.000 1.289) 1.289 3.214 ( 0.000 0.000 -0.845) 0.845 3.214 ( 0.000 0.000 -0.845) 0.845 3.222 ( 0.000 0.000 1.054) 1.054 3.224 ( 0.000 0.000 -1.235) 1.235 3.257 ( 0.000 0.000 1.394) 1.394 3.257 ( 0.000 0.000 1.394) 1.394 3.282 ( 0.000 0.000 8.313) 8.313 3.333 ( 0.000 0.000 0.117) 0.117 3.381 ( 0.000 0.000 1.908) 1.908 3.381 ( 0.000 0.000 1.908) 1.908 3.436 ( 0.000 0.000 0.097) 0.097 3.488 ( 0.000 0.000 -1.003) 1.003 3.517 ( 0.000 0.000 -1.815) 1.815 3.517 ( 0.000 0.000 -1.815) 1.815 3.642 ( 0.000 0.000 7.506) 7.506 3.649 ( 0.000 0.000 1.888) 1.888 3.649 ( 0.000 0.000 1.888) 1.888 3.800 ( 0.000 0.000 0.694) 0.694 3.817 ( 0.000 0.000 -2.240) 2.240 3.817 ( 0.000 0.000 -2.240) 2.240 3.910 ( 0.000 0.000 -0.488) 0.488 4.075 ( 0.000 0.000 -3.647) 3.647 4.080 ( 0.000 0.000 -0.818) 0.818 4.080 ( 0.000 0.000 -0.818) 0.818 4.134 ( 0.000 0.000 4.861) 4.861 4.144 ( 0.000 0.000 1.537) 1.537 4.176 ( 0.000 0.000 4.846) 4.846 4.259 ( 0.000 0.000 -5.996) 5.996 4.259 ( 0.000 0.000 -5.996) 5.996 4.269 ( 0.000 0.000 3.173) 3.173 4.270 ( 0.000 0.000 3.172) 3.172 4.418 ( 0.000 0.000 1.880) 1.880 4.418 ( 0.000 0.000 1.880) 1.880 4.437 ( 0.000 0.000 -5.740) 5.740 4.460 ( 0.000 0.000 -1.315) 1.315 4.472 ( 0.000 0.000 0.102) 0.102 4.472 ( 0.000 0.000 0.102) 0.102 4.551 ( 0.000 0.000 -4.399) 4.399 4.579 ( 0.000 0.000 1.366) 1.366 4.627 ( 0.000 0.000 -0.917) 0.917 4.642 ( 0.000 0.000 -2.598) 2.598 4.642 ( 0.000 0.000 -2.598) 2.598 4.647 ( 0.000 0.000 -4.427) 4.427 4.716 ( 0.000 0.000 -5.883) 5.883 4.771 ( 0.000 0.000 -1.090) 1.090 4.771 ( 0.000 0.000 -1.090) 1.090 4.841 ( 0.000 0.000 2.888) 2.888 4.841 ( 0.000 0.000 2.888) 2.888 4.905 ( 0.000 0.000 2.004) 2.004 4.968 ( 0.000 0.000 -0.020) 0.020 4.996 ( 0.000 0.000 1.148) 1.148 4.996 ( 0.000 0.000 1.148) 1.148 5.002 ( 0.000 0.000 1.356) 1.356 5.008 ( 0.000 0.000 3.317) 3.317 5.128 ( 0.000 0.000 1.583) 1.583 5.158 ( 0.000 0.000 -2.252) 2.252 5.158 ( 0.000 0.000 -2.252) 2.252 5.216 ( 0.000 0.000 -5.216) 5.216 5.269 ( 0.000 0.000 -4.479) 4.479 5.269 ( 0.000 0.000 -4.479) 4.479 5.345 ( 0.000 0.000 2.499) 2.499 5.362 ( 0.000 0.000 -5.136) 5.136 5.394 ( 0.000 0.000 -5.468) 5.468 5.478 ( 0.000 0.000 0.324) 0.324 5.478 ( 0.000 0.000 0.324) 0.324 5.489 ( 0.000 0.000 -4.163) 4.163 5.502 ( 0.000 0.000 -2.028) 2.028 5.529 ( 0.000 0.000 1.722) 1.722 5.529 ( 0.000 0.000 1.722) 1.722 5.548 ( 0.000 0.000 -2.833) 2.833 5.633 ( 0.000 0.000 1.692) 1.692 5.633 ( 0.000 0.000 1.692) 1.692 5.676 ( 0.000 0.000 -0.431) 0.431 5.686 ( 0.000 0.000 -1.787) 1.787 5.738 ( 0.000 0.000 0.299) 0.299 5.738 ( 0.000 0.000 0.299) 0.299 5.764 ( 0.000 0.000 1.470) 1.470 5.856 ( 0.000 0.000 -1.310) 1.310 5.924 ( 0.000 0.000 -0.166) 0.166 5.924 ( 0.000 0.000 -0.166) 0.166 5.925 ( 0.000 0.000 0.833) 0.833 5.954 ( 0.000 0.000 2.341) 2.341 5.954 ( 0.000 0.000 2.341) 2.341 5.985 ( 0.000 0.000 1.378) 1.378 6.002 ( 0.000 0.000 1.115) 1.115 6.040 ( 0.000 0.000 -0.870) 0.870 6.045 ( 0.000 0.000 0.373) 0.373 6.045 ( 0.000 0.000 0.373) 0.373 6.082 ( 0.000 0.000 -1.926) 1.926 6.082 ( 0.000 0.000 -1.926) 1.926 6.107 ( 0.000 0.000 2.516) 2.516 6.108 ( 0.000 0.000 0.368) 0.368 6.165 ( 0.000 0.000 1.134) 1.134 6.222 ( 0.000 0.000 -1.558) 1.558 6.317 ( 0.000 0.000 1.001) 1.001 6.370 ( 0.000 0.000 -0.862) 0.862 6.401 ( 0.000 0.000 -0.045) 0.045 6.401 ( 0.000 0.000 -0.045) 0.045 6.477 ( 0.000 0.000 -1.624) 1.624 6.477 ( 0.000 0.000 -1.624) 1.624 6.562 ( 0.000 0.000 5.742) 5.742 6.697 ( 0.000 0.000 -0.315) 0.315 6.698 ( 0.000 0.000 1.182) 1.182 6.698 ( 0.000 0.000 1.182) 1.182 6.730 ( 0.000 0.000 2.851) 2.851 6.749 ( 0.000 0.000 0.459) 0.459 6.749 ( 0.000 0.000 0.459) 0.459 6.818 ( 0.000 0.000 -0.853) 0.853 12.412 ( 0.000 0.000 0.996) 0.996 12.442 ( 0.000 0.000 0.139) 0.139 12.442 ( 0.000 0.000 0.139) 0.139 12.443 ( 0.000 0.000 0.889) 0.889 12.464 ( 0.000 0.000 -0.022) 0.022 12.464 ( 0.000 0.000 -0.022) 0.022 12.471 ( 0.000 0.000 -1.163) 1.163 12.494 ( 0.000 0.000 -0.834) 0.834 14.212 ( 0.000 0.000 4.161) 4.161 14.266 ( 0.000 0.000 2.127) 2.127 14.266 ( 0.000 0.000 2.127) 2.127 14.341 ( 0.000 0.000 -2.699) 2.699 14.380 ( 0.000 0.000 -2.141) 2.141 14.383 ( 0.000 0.000 -3.580) 3.580 14.383 ( 0.000 0.000 -3.580) 3.580 14.423 ( 0.000 0.000 2.369) 2.369 14.485 ( 0.000 0.000 -5.885) 5.885 14.486 ( 0.000 0.000 -2.774) 2.774 14.486 ( 0.000 0.000 -2.774) 2.774 14.600 ( 0.000 0.000 -5.093) 5.093 14.618 ( 0.000 0.000 -3.561) 3.561 14.618 ( 0.000 0.000 -3.561) 3.561 14.649 ( 0.000 0.000 -0.040) 0.040 14.702 ( 0.000 0.000 -1.659) 1.659 15.014 ( 0.000 0.000 2.769) 2.769 15.014 ( 0.000 0.000 2.769) 2.769 15.086 ( 0.000 0.000 0.890) 0.890 15.086 ( 0.000 0.000 0.890) 0.890 15.173 ( 0.000 0.000 5.090) 5.090 15.289 ( 0.000 0.000 1.277) 1.277 15.328 ( 0.000 0.000 -1.242) 1.242 15.357 ( 0.000 0.000 -0.820) 0.820 ======================= Grid point 51 (14/24) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 6.755 0.000 18.080) 19.301 1.042 ( 9.781 0.000 18.556) 20.976 1.375 ( -9.257 0.000 7.782) 12.093 1.457 ( -3.399 0.000 10.373) 10.915 1.533 ( 0.744 0.000 1.010) 1.254 1.556 ( 2.272 0.000 4.701) 5.221 1.611 ( -1.571 0.000 0.350) 1.609 1.684 ( 0.124 0.000 3.807) 3.809 1.705 ( 5.264 0.000 5.398) 7.540 1.744 ( 3.054 0.000 3.211) 4.432 1.796 ( 3.813 0.000 4.085) 5.588 1.821 ( -0.404 0.000 -0.369) 0.548 1.849 ( 2.860 0.000 1.085) 3.059 1.874 ( 4.569 0.000 1.918) 4.955 1.893 ( -1.586 0.000 -0.290) 1.612 1.930 ( 1.047 0.000 -0.371) 1.111 2.018 ( 1.583 0.000 -2.207) 2.716 2.033 ( -1.401 0.000 2.302) 2.695 2.075 ( 2.447 0.000 -1.320) 2.780 2.093 ( -4.088 0.000 2.800) 4.955 2.111 ( -2.063 0.000 2.830) 3.502 2.194 ( -3.878 0.000 2.592) 4.665 2.231 ( -1.112 0.000 -1.549) 1.906 2.244 ( 1.897 0.000 0.383) 1.935 2.284 ( 0.888 0.000 -0.450) 0.995 2.310 ( -0.183 0.000 0.631) 0.657 2.344 ( 1.737 0.000 0.581) 1.832 2.375 ( -2.850 0.000 0.984) 3.015 2.388 ( -2.585 0.000 -2.217) 3.406 2.391 ( -1.393 0.000 1.059) 1.749 2.463 ( 0.446 0.000 1.044) 1.135 2.484 ( -1.141 0.000 3.589) 3.766 2.520 ( -3.135 0.000 2.319) 3.900 2.533 ( -3.098 0.000 -1.477) 3.432 2.565 ( 0.633 0.000 -0.254) 0.682 2.612 ( 2.713 0.000 -0.488) 2.757 2.656 ( 2.436 0.000 -2.433) 3.443 2.685 ( 2.642 0.000 2.171) 3.420 2.730 ( 0.494 0.000 -1.341) 1.429 2.751 ( -0.741 0.000 -0.122) 0.750 2.796 ( 1.305 0.000 3.150) 3.409 2.811 ( -0.004 0.000 2.289) 2.289 2.884 ( 1.103 0.000 0.556) 1.235 2.946 ( -6.087 0.000 -1.880) 6.370 2.961 ( -0.256 0.000 -1.228) 1.254 2.981 ( -2.624 0.000 -0.594) 2.691 3.003 ( -2.956 0.000 -0.757) 3.051 3.009 ( -0.542 0.000 0.977) 1.117 3.027 ( -3.690 0.000 -0.053) 3.690 3.107 ( 3.298 0.000 -0.604) 3.353 3.124 ( -3.053 0.000 1.722) 3.506 3.154 ( -0.192 0.000 1.766) 1.776 3.195 ( -0.062 0.000 0.017) 0.064 3.201 ( -1.438 0.000 0.667) 1.585 3.227 ( -0.278 0.000 0.425) 0.507 3.239 ( 1.045 0.000 0.736) 1.278 3.267 ( 0.576 0.000 0.703) 0.909 3.272 ( 1.886 0.000 -0.890) 2.085 3.287 ( -1.866 0.000 0.111) 1.869 3.311 ( 0.202 0.000 1.282) 1.298 3.392 ( 0.949 0.000 1.343) 1.644 3.411 ( 1.432 0.000 0.163) 1.442 3.441 ( 2.026 0.000 0.292) 2.047 3.486 ( -0.655 0.000 -0.594) 0.884 3.513 ( -1.456 0.000 1.780) 2.299 3.529 ( 0.162 0.000 -0.783) 0.800 3.654 ( 1.512 0.000 2.754) 3.142 3.673 ( 1.903 0.000 2.029) 2.781 3.695 ( 4.306 0.000 1.115) 4.448 3.770 ( -1.940 0.000 -1.641) 2.541 3.773 ( -2.730 0.000 -1.419) 3.077 3.820 ( -1.489 0.000 -0.100) 1.492 3.900 ( -0.354 0.000 0.860) 0.930 4.020 ( -4.065 0.000 -0.001) 4.065 4.037 ( -2.356 0.000 0.612) 2.434 4.081 ( -1.597 0.000 0.478) 1.667 4.129 ( 0.343 0.000 -1.346) 1.389 4.165 ( -0.598 0.000 0.982) 1.150 4.210 ( 4.610 0.000 0.870) 4.691 4.250 ( 1.662 0.000 2.442) 2.953 4.275 ( 1.452 0.000 0.972) 1.747 4.297 ( 1.996 0.000 -4.963) 5.350 4.322 ( 2.469 0.000 -1.196) 2.743 4.380 ( -3.629 0.000 -0.871) 3.732 4.394 ( -3.202 0.000 -0.235) 3.210 4.418 ( -2.781 0.000 -1.933) 3.387 4.453 ( 2.051 0.000 -2.199) 3.007 4.469 ( -0.486 0.000 -1.087) 1.190 4.495 ( 2.523 0.000 -0.544) 2.580 4.544 ( -3.301 0.000 -1.676) 3.702 4.568 ( 0.644 0.000 -0.386) 0.751 4.594 ( -0.547 0.000 -1.153) 1.276 4.612 ( -0.565 0.000 -1.864) 1.947 4.665 ( -0.714 0.000 -2.613) 2.709 4.677 ( 0.062 0.000 -2.637) 2.637 4.711 ( 2.663 0.000 -3.717) 4.573 4.742 ( -2.395 0.000 0.427) 2.433 4.791 ( -2.502 0.000 -3.755) 4.512 4.807 ( -0.144 0.000 -2.781) 2.785 4.863 ( 1.397 0.000 2.915) 3.232 4.921 ( -1.052 0.000 0.019) 1.052 4.956 ( -0.361 0.000 0.979) 1.043 4.984 ( 0.900 0.000 4.041) 4.140 5.011 ( -1.523 0.000 0.126) 1.528 5.020 ( 2.374 0.000 2.347) 3.338 5.059 ( 3.902 0.000 1.094) 4.052 5.113 ( 4.079 0.000 2.063) 4.571 5.141 ( -0.774 0.000 -1.361) 1.566 5.190 ( 0.551 0.000 -1.336) 1.446 5.205 ( -3.558 0.000 -3.146) 4.750 5.247 ( 1.030 0.000 -2.859) 3.039 5.285 ( -3.430 0.000 -2.486) 4.236 5.321 ( 2.969 0.000 -0.857) 3.091 5.357 ( -1.574 0.000 0.254) 1.594 5.414 ( 2.725 0.000 -2.896) 3.977 5.448 ( -1.960 0.000 -1.981) 2.787 5.480 ( -1.730 0.000 -1.036) 2.016 5.486 ( 1.035 0.000 0.327) 1.086 5.502 ( -2.549 0.000 -1.511) 2.964 5.537 ( 2.320 0.000 -3.101) 3.872 5.562 ( 0.735 0.000 -2.262) 2.378 5.581 ( 1.672 0.000 -1.311) 2.125 5.636 ( 1.368 0.000 0.792) 1.580 5.646 ( 2.175 0.000 0.351) 2.204 5.694 ( 1.758 0.000 0.494) 1.826 5.711 ( 3.063 0.000 0.965) 3.212 5.752 ( 1.162 0.000 0.974) 1.516 5.763 ( 0.667 0.000 0.768) 1.017 5.790 ( 2.300 0.000 -0.884) 2.464 5.836 ( -1.589 0.000 -0.673) 1.726 5.892 ( -2.224 0.000 2.914) 3.666 5.900 ( -2.312 0.000 2.367) 3.308 5.934 ( -0.464 0.000 1.436) 1.509 5.956 ( 0.281 0.000 1.380) 1.408 5.965 ( 1.533 0.000 -1.591) 2.209 5.976 ( -0.562 0.000 -0.051) 0.564 5.999 ( -0.523 0.000 0.914) 1.053 6.034 ( -0.220 0.000 -1.828) 1.841 6.045 ( -0.457 0.000 -0.142) 0.479 6.060 ( -0.150 0.000 0.299) 0.335 6.070 ( -0.246 0.000 0.797) 0.834 6.092 ( 1.058 0.000 -0.756) 1.301 6.111 ( 1.386 0.000 0.292) 1.417 6.118 ( 1.204 0.000 -0.777) 1.433 6.199 ( 3.001 0.000 1.226) 3.242 6.248 ( 2.287 0.000 -1.402) 2.683 6.294 ( -1.806 0.000 1.137) 2.134 6.332 ( -2.941 0.000 -0.429) 2.972 6.389 ( -1.509 0.000 -0.642) 1.640 6.413 ( 0.583 0.000 -0.321) 0.666 6.430 ( -4.106 0.000 -1.662) 4.430 6.462 ( -1.608 0.000 -1.563) 2.243 6.598 ( 3.059 0.000 3.750) 4.840 6.674 ( -0.936 0.000 0.543) 1.082 6.698 ( -0.287 0.000 1.885) 1.907 6.703 ( -0.231 0.000 1.440) 1.459 6.730 ( 0.354 0.000 2.275) 2.303 6.746 ( -0.383 0.000 0.823) 0.908 6.766 ( 1.051 0.000 0.202) 1.070 6.807 ( -1.025 0.000 -0.760) 1.276 12.417 ( 0.473 0.000 0.943) 1.055 12.435 ( -0.350 0.000 0.666) 0.752 12.444 ( 0.093 0.000 -0.057) 0.109 12.448 ( 0.072 0.000 0.470) 0.475 12.458 ( -0.244 0.000 0.047) 0.249 12.461 ( -0.144 0.000 -0.246) 0.285 12.478 ( 0.463 0.000 -0.979) 1.083 12.492 ( -0.194 0.000 -0.719) 0.745 14.221 ( 0.821 0.000 3.709) 3.799 14.263 ( -0.600 0.000 2.714) 2.779 14.279 ( 1.580 0.000 1.622) 2.264 14.353 ( -0.843 0.000 -2.339) 2.487 14.373 ( 1.759 0.000 -2.034) 2.689 14.379 ( -0.034 0.000 -1.073) 1.074 14.400 ( 1.285 0.000 -2.894) 3.166 14.436 ( 0.117 0.000 -0.949) 0.956 14.459 ( -0.310 0.000 -4.364) 4.375 14.475 ( -1.196 0.000 -2.284) 2.578 14.534 ( 2.569 0.000 -4.011) 4.763 14.585 ( -1.954 0.000 -4.165) 4.601 14.594 ( -0.582 0.000 -3.989) 4.031 14.616 ( 0.083 0.000 -3.167) 3.168 14.651 ( -0.657 0.000 -1.458) 1.599 14.681 ( -1.979 0.000 -1.402) 2.425 15.010 ( 0.020 0.000 2.627) 2.628 15.018 ( 0.502 0.000 2.698) 2.744 15.060 ( -2.150 0.000 1.663) 2.718 15.068 ( -1.575 0.000 1.763) 2.364 15.197 ( 2.113 0.000 4.064) 4.581 15.275 ( -1.437 0.000 1.708) 2.233 15.340 ( 0.833 0.000 -1.350) 1.586 15.355 ( -0.176 0.000 -0.874) 0.892 ======================= Grid point 52 (15/24) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -6.894 0.000 13.067) 14.774 1.156 ( 6.894 0.000 13.067) 14.774 1.291 ( -9.344 0.000 11.247) 14.622 1.291 ( 9.344 0.000 11.247) 14.622 1.574 ( -1.718 0.000 2.248) 2.830 1.574 ( 1.718 0.000 2.248) 2.830 1.638 ( -4.300 0.000 2.244) 4.850 1.638 ( 4.300 0.000 2.244) 4.850 1.744 ( -2.984 0.000 3.437) 4.551 1.744 ( 2.984 0.000 3.437) 4.551 1.826 ( -3.096 0.000 -3.563) 4.721 1.826 ( 3.097 0.000 -3.563) 4.721 1.922 ( -1.236 0.000 2.757) 3.021 1.922 ( 1.236 0.000 2.757) 3.021 1.957 ( -3.609 0.000 -1.246) 3.818 1.957 ( 3.609 0.000 -1.246) 3.818 2.039 ( -4.766 0.000 -1.329) 4.948 2.039 ( 4.766 0.000 -1.329) 4.948 2.073 ( -3.381 0.000 4.692) 5.784 2.073 ( 3.381 0.000 4.692) 5.784 2.108 ( -8.532 0.000 7.419) 11.306 2.108 ( 8.532 0.000 7.419) 11.306 2.243 ( -2.671 0.000 1.537) 3.081 2.243 ( 2.671 0.000 1.537) 3.081 2.301 ( -1.388 0.000 1.769) 2.249 2.301 ( 1.388 0.000 1.769) 2.249 2.332 ( -1.398 0.000 -1.724) 2.220 2.332 ( 1.398 0.000 -1.724) 2.220 2.365 ( -3.740 0.000 -1.728) 4.120 2.365 ( 3.740 0.000 -1.728) 4.120 2.438 ( -2.406 0.000 0.529) 2.464 2.438 ( 2.406 0.000 0.529) 2.464 2.502 ( -0.449 0.000 1.030) 1.124 2.502 ( 0.449 0.000 1.030) 1.124 2.622 ( -4.185 0.000 2.598) 4.926 2.622 ( 4.185 0.000 2.598) 4.926 2.678 ( -3.085 0.000 -0.975) 3.235 2.678 ( 3.085 0.000 -0.975) 3.235 2.746 ( -3.404 0.000 -0.595) 3.455 2.746 ( 3.404 0.000 -0.595) 3.455 2.822 ( -1.981 0.000 2.270) 3.013 2.822 ( 1.981 0.000 2.270) 3.013 2.903 ( -4.964 0.000 0.074) 4.965 2.903 ( 4.964 0.000 0.074) 4.965 2.932 ( -2.690 0.000 -0.880) 2.830 2.932 ( 2.690 0.000 -0.880) 2.830 2.963 ( -0.888 0.000 -0.011) 0.889 2.963 ( 0.888 0.000 -0.011) 0.889 3.069 ( -3.730 0.000 1.810) 4.146 3.069 ( 3.730 0.000 1.810) 4.146 3.151 ( -1.294 0.000 0.039) 1.295 3.151 ( 1.294 0.000 0.039) 1.295 3.195 ( -0.894 0.000 -0.092) 0.898 3.195 ( 0.894 0.000 -0.092) 0.898 3.236 ( -1.204 0.000 -0.683) 1.385 3.236 ( 1.204 0.000 -0.683) 1.385 3.266 ( -2.085 0.000 1.388) 2.505 3.266 ( 2.085 0.000 1.388) 2.505 3.301 ( -1.025 0.000 -0.185) 1.041 3.301 ( 1.025 0.000 -0.185) 1.041 3.406 ( -0.930 0.000 -0.612) 1.113 3.406 ( 0.930 0.000 -0.612) 1.113 3.482 ( -1.651 0.000 0.043) 1.651 3.482 ( 1.651 0.000 0.043) 1.651 3.504 ( -2.497 0.000 1.179) 2.761 3.504 ( 2.497 0.000 1.179) 2.761 3.694 ( -2.121 0.000 0.126) 2.125 3.694 ( 2.121 0.000 0.126) 2.125 3.736 ( -1.601 0.000 2.328) 2.825 3.736 ( 1.601 0.000 2.328) 2.825 3.771 ( -1.632 0.000 -1.658) 2.326 3.771 ( 1.632 0.000 -1.658) 2.326 3.934 ( -4.013 0.000 0.111) 4.015 3.934 ( 4.013 0.000 0.111) 4.015 4.040 ( -2.349 0.000 1.828) 2.977 4.040 ( 2.349 0.000 1.828) 2.977 4.148 ( -1.507 0.000 -1.660) 2.242 4.148 ( 1.507 0.000 -1.660) 2.242 4.277 ( -1.986 0.000 1.123) 2.281 4.277 ( 1.986 0.000 1.123) 2.281 4.302 ( -2.031 0.000 0.638) 2.129 4.302 ( 2.031 0.000 0.638) 2.129 4.335 ( -1.720 0.000 -2.651) 3.160 4.335 ( 1.720 0.000 -2.651) 3.160 4.367 ( -1.824 0.000 -2.520) 3.111 4.367 ( 1.824 0.000 -2.520) 3.111 4.483 ( -2.450 0.000 -0.833) 2.587 4.483 ( 2.450 0.000 -0.833) 2.587 4.526 ( -3.652 0.000 0.091) 3.653 4.526 ( 3.652 0.000 0.091) 3.653 4.559 ( -1.794 0.000 -1.628) 2.423 4.559 ( 1.794 0.000 -1.628) 2.423 4.623 ( -2.233 0.000 -4.280) 4.827 4.623 ( 2.233 0.000 -4.280) 4.827 4.698 ( -1.389 0.000 0.125) 1.395 4.698 ( 1.389 0.000 0.125) 1.395 4.772 ( -0.819 0.000 -5.952) 6.008 4.772 ( 0.819 0.000 -5.952) 6.008 4.814 ( -4.954 0.000 -0.814) 5.020 4.814 ( 4.954 0.000 -0.814) 5.020 4.944 ( -3.435 0.000 1.725) 3.843 4.944 ( 3.435 0.000 1.725) 3.843 4.986 ( -0.730 0.000 3.055) 3.141 4.986 ( 0.730 0.000 3.055) 3.141 5.090 ( -4.570 0.000 2.517) 5.217 5.090 ( 4.570 0.000 2.517) 5.217 5.140 ( -2.755 0.000 -1.906) 3.349 5.140 ( 2.755 0.000 -1.906) 3.349 5.183 ( -1.345 0.000 0.189) 1.358 5.183 ( 1.345 0.000 0.189) 1.358 5.268 ( -1.378 0.000 0.119) 1.383 5.268 ( 1.378 0.000 0.119) 1.383 5.338 ( -0.976 0.000 -0.672) 1.185 5.338 ( 0.976 0.000 -0.672) 1.185 5.427 ( -1.092 0.000 -1.697) 2.018 5.427 ( 1.092 0.000 -1.697) 2.018 5.459 ( -0.950 0.000 -2.140) 2.341 5.459 ( 0.950 0.000 -2.140) 2.341 5.538 ( -2.913 0.000 -1.052) 3.097 5.538 ( 2.913 0.000 -1.052) 3.097 5.583 ( -1.547 0.000 -3.602) 3.920 5.583 ( 1.547 0.000 -3.602) 3.920 5.660 ( -1.073 0.000 -0.038) 1.074 5.660 ( 1.073 0.000 -0.038) 1.074 5.742 ( -2.462 0.000 1.024) 2.666 5.742 ( 2.462 0.000 1.024) 2.666 5.769 ( -1.128 0.000 2.416) 2.667 5.769 ( 1.128 0.000 2.416) 2.667 5.804 ( -1.632 0.000 -0.495) 1.706 5.804 ( 1.632 0.000 -0.495) 1.706 5.883 ( -1.782 0.000 1.568) 2.374 5.883 ( 1.782 0.000 1.568) 2.374 5.922 ( -1.867 0.000 2.787) 3.355 5.922 ( 1.867 0.000 2.787) 3.355 5.984 ( -0.732 0.000 0.121) 0.741 5.984 ( 0.732 0.000 0.121) 0.741 6.014 ( -2.069 0.000 -1.868) 2.787 6.014 ( 2.069 0.000 -1.868) 2.787 6.044 ( -0.598 0.000 0.083) 0.604 6.044 ( 0.598 0.000 0.083) 0.604 6.084 ( -1.098 0.000 0.391) 1.165 6.084 ( 1.098 0.000 0.391) 1.165 6.145 ( -0.416 0.000 -1.401) 1.461 6.145 ( 0.416 0.000 -1.401) 1.461 6.254 ( -1.845 0.000 -0.766) 1.998 6.254 ( 1.845 0.000 -0.766) 1.998 6.288 ( -1.447 0.000 0.816) 1.662 6.288 ( 1.447 0.000 0.816) 1.662 6.368 ( -1.273 0.000 -1.345) 1.852 6.368 ( 1.273 0.000 -1.345) 1.852 6.430 ( -1.353 0.000 -1.179) 1.795 6.430 ( 1.353 0.000 -1.179) 1.795 6.650 ( -2.109 0.000 2.034) 2.930 6.650 ( 2.109 0.000 2.034) 2.930 6.698 ( -0.435 0.000 1.625) 1.682 6.698 ( 0.435 0.000 1.625) 1.682 6.737 ( -0.449 0.000 1.710) 1.768 6.737 ( 0.449 0.000 1.710) 1.768 6.786 ( -1.126 0.000 -0.364) 1.184 6.786 ( 1.126 0.000 -0.364) 1.184 12.427 ( -0.508 0.000 0.825) 0.969 12.427 ( 0.508 0.000 0.825) 0.969 12.445 ( -0.187 0.000 0.180) 0.260 12.445 ( 0.187 0.000 0.180) 0.260 12.460 ( -0.180 0.000 -0.192) 0.263 12.460 ( 0.180 0.000 -0.192) 0.263 12.486 ( -0.403 0.000 -0.750) 0.851 12.486 ( 0.403 0.000 -0.750) 0.851 14.241 ( -1.333 0.000 2.985) 3.269 14.241 ( 1.333 0.000 2.985) 3.269 14.323 ( -2.682 0.000 0.648) 2.759 14.323 ( 2.682 0.000 0.648) 2.759 14.383 ( -1.211 0.000 -1.224) 1.721 14.383 ( 1.211 0.000 -1.224) 1.721 14.431 ( -1.798 0.000 -2.759) 3.293 14.431 ( 1.798 0.000 -2.759) 3.293 14.460 ( -1.276 0.000 -3.043) 3.300 14.460 ( 1.276 0.000 -3.043) 3.300 14.554 ( -1.110 0.000 -4.438) 4.575 14.554 ( 1.110 0.000 -4.438) 4.575 14.616 ( -1.765 0.000 -3.697) 4.097 14.616 ( 1.765 0.000 -3.697) 4.097 14.642 ( -1.642 0.000 -1.367) 2.137 14.642 ( 1.642 0.000 -1.367) 2.137 15.023 ( -1.228 0.000 2.303) 2.610 15.023 ( 1.228 0.000 2.303) 2.610 15.038 ( -1.336 0.000 2.475) 2.813 15.038 ( 1.336 0.000 2.475) 2.813 15.240 ( -2.242 0.000 2.733) 3.535 15.240 ( 2.242 0.000 2.733) 3.535 15.351 ( -0.348 0.000 -1.072) 1.127 15.351 ( 0.348 0.000 -1.072) 1.127 ======================= Grid point 56 (16/24) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 7.038 7.038 14.197) 17.339 1.099 ( 7.331 7.331 18.124) 20.880 1.365 ( -3.232 -3.232 5.713) 7.317 1.443 ( -1.305 -1.305 10.029) 10.197 1.484 ( -3.267 -3.267 6.918) 8.319 1.559 ( 0.290 0.290 1.229) 1.296 1.618 ( -0.813 -0.813 -1.553) 1.932 1.667 ( -4.107 -4.107 7.967) 9.859 1.672 ( 0.640 0.640 3.329) 3.450 1.778 ( 0.943 0.943 -0.341) 1.376 1.833 ( 1.939 1.939 1.127) 2.964 1.838 ( 3.581 3.581 2.656) 5.719 1.859 ( -0.234 -0.234 1.845) 1.874 1.895 ( 0.853 0.853 4.590) 4.746 1.945 ( 4.754 4.754 2.466) 7.161 1.962 ( 4.803 4.803 -2.077) 7.103 2.000 ( -1.354 -1.354 6.470) 6.748 2.016 ( 0.525 0.525 -0.002) 0.742 2.054 ( 0.888 0.888 0.047) 1.257 2.085 ( 0.104 0.104 0.711) 0.727 2.137 ( -0.220 -0.220 0.039) 0.314 2.152 ( -0.955 -0.955 -0.256) 1.374 2.245 ( -1.678 -1.678 1.071) 2.604 2.269 ( -1.337 -1.337 -1.775) 2.593 2.274 ( 0.114 0.114 -0.602) 0.623 2.284 ( 0.195 0.195 -1.877) 1.898 2.340 ( -1.894 -1.894 -1.401) 3.023 2.350 ( 0.542 0.542 -0.552) 0.945 2.379 ( -0.351 -0.351 -0.563) 0.751 2.404 ( -1.001 -1.001 -1.812) 2.300 2.474 ( 0.437 0.437 -0.699) 0.933 2.478 ( -1.006 -1.006 1.521) 2.082 2.541 ( -2.446 -2.446 -1.933) 3.963 2.553 ( 1.902 1.902 3.752) 4.617 2.576 ( 0.676 0.676 3.872) 3.988 2.588 ( 1.362 1.362 2.093) 2.844 2.675 ( -3.214 -3.214 -1.162) 4.692 2.677 ( 2.984 2.984 0.602) 4.262 2.722 ( 1.229 1.229 0.913) 1.963 2.767 ( -1.103 -1.103 0.638) 1.685 2.773 ( -0.489 -0.489 -1.015) 1.228 2.815 ( 0.299 0.299 4.691) 4.710 2.858 ( -1.673 -1.673 0.430) 2.405 2.907 ( -4.173 -4.173 3.438) 6.830 2.933 ( -2.468 -2.468 -0.790) 3.579 2.948 ( -1.630 -1.630 -1.032) 2.526 2.978 ( -1.353 -1.353 1.442) 2.396 3.018 ( 0.489 0.489 -1.210) 1.394 3.044 ( -0.606 -0.606 -2.335) 2.488 3.082 ( 0.138 0.138 4.204) 4.208 3.120 ( -1.194 -1.194 1.097) 2.013 3.144 ( 0.706 0.706 0.404) 1.077 3.205 ( -1.247 -1.247 -0.067) 1.765 3.206 ( 0.889 0.889 -0.865) 1.526 3.237 ( 0.797 0.797 1.111) 1.583 3.242 ( -2.075 -2.075 0.140) 2.938 3.249 ( -0.649 -0.649 0.508) 1.049 3.269 ( -0.297 -0.297 0.031) 0.421 3.269 ( 0.759 0.759 0.149) 1.084 3.320 ( 0.472 0.472 0.689) 0.960 3.408 ( 2.019 2.019 0.030) 2.856 3.420 ( 0.975 0.975 0.773) 1.581 3.455 ( 0.661 0.661 0.807) 1.235 3.478 ( -1.058 -1.058 0.004) 1.496 3.509 ( 0.500 0.500 1.384) 1.555 3.549 ( -0.350 -0.350 -1.802) 1.868 3.657 ( 0.025 0.025 1.617) 1.618 3.680 ( 0.840 0.840 0.970) 1.533 3.704 ( 1.895 1.895 1.872) 3.269 3.741 ( -0.699 -0.699 -2.576) 2.759 3.785 ( -1.110 -1.110 -0.189) 1.581 3.812 ( -0.471 -0.471 0.646) 0.927 3.883 ( -1.457 -1.457 0.338) 2.088 3.974 ( -3.619 -3.619 -0.684) 5.164 4.039 ( -0.677 -0.677 3.778) 3.897 4.062 ( -0.126 -0.126 -0.538) 0.566 4.145 ( 0.900 0.900 -1.043) 1.645 4.174 ( 0.262 0.262 -0.260) 0.453 4.185 ( -0.796 -0.796 0.321) 1.170 4.262 ( 0.896 0.896 0.582) 1.395 4.265 ( -1.564 -1.564 -1.839) 2.876 4.298 ( -0.539 -0.539 -1.526) 1.705 4.354 ( -0.194 -0.194 -1.866) 1.886 4.362 ( 0.094 0.094 0.841) 0.851 4.391 ( 2.863 2.863 -2.314) 4.664 4.398 ( -1.048 -1.048 -1.425) 2.056 4.461 ( -0.096 -0.096 -1.417) 1.424 4.481 ( -0.802 -0.802 -1.112) 1.588 4.509 ( 0.219 0.219 -0.650) 0.720 4.546 ( -1.233 -1.233 -3.825) 4.204 4.571 ( 1.627 1.627 -2.681) 3.534 4.580 ( 1.256 1.256 -0.182) 1.786 4.641 ( 2.227 2.227 -0.909) 3.278 4.655 ( 0.279 0.279 -0.314) 0.504 4.683 ( 1.204 1.204 -4.858) 5.147 4.739 ( -2.200 -2.200 -0.382) 3.134 4.741 ( 1.294 1.294 -3.789) 4.208 4.810 ( -1.057 -1.057 0.449) 1.561 4.820 ( 1.098 1.098 0.161) 1.561 4.837 ( 0.892 0.892 -1.736) 2.146 4.915 ( -0.736 -0.736 1.048) 1.477 4.923 ( -1.004 -1.004 0.057) 1.421 4.976 ( -1.028 -1.028 2.045) 2.509 5.012 ( -2.026 -2.026 2.563) 3.845 5.032 ( -0.198 -0.198 -0.695) 0.749 5.082 ( 1.706 1.706 1.369) 2.774 5.084 ( 1.005 1.005 -0.588) 1.538 5.143 ( -1.708 -1.708 2.711) 3.631 5.194 ( 1.143 1.143 -1.551) 2.240 5.205 ( -0.944 -0.944 -1.156) 1.766 5.229 ( 1.799 1.799 -3.844) 4.610 5.308 ( 2.039 2.039 -2.120) 3.579 5.339 ( 1.470 1.470 0.168) 2.085 5.382 ( -0.762 -0.762 1.399) 1.766 5.388 ( -2.241 -2.241 -2.374) 3.960 5.429 ( -0.041 -0.041 -3.657) 3.658 5.492 ( -0.276 -0.276 -1.544) 1.593 5.499 ( 0.378 0.378 -1.671) 1.754 5.502 ( -0.603 -0.603 -3.454) 3.558 5.527 ( -0.356 -0.356 -0.595) 0.780 5.544 ( -1.326 -1.326 0.434) 1.925 5.566 ( -0.452 -0.452 -2.154) 2.247 5.673 ( 2.127 2.127 0.829) 3.121 5.680 ( 3.041 3.041 1.146) 4.450 5.712 ( 1.322 1.322 -0.824) 2.043 5.717 ( 2.477 2.477 1.760) 3.920 5.768 ( 0.208 0.208 1.408) 1.438 5.790 ( 1.473 1.473 -0.815) 2.236 5.802 ( 1.548 1.548 -0.326) 2.213 5.822 ( -0.458 -0.458 0.566) 0.861 5.896 ( -1.127 -1.127 2.141) 2.669 5.899 ( 0.214 0.214 3.138) 3.153 5.928 ( 0.162 0.162 0.537) 0.584 5.929 ( -0.972 -0.972 1.843) 2.299 5.954 ( -0.470 -0.470 1.296) 1.457 5.982 ( -0.636 -0.636 -0.031) 0.900 6.013 ( 1.371 1.371 0.191) 1.948 6.040 ( 0.159 0.159 -1.557) 1.573 6.041 ( -0.255 -0.255 0.610) 0.708 6.068 ( -0.517 -0.517 -1.083) 1.306 6.071 ( 0.360 0.360 -0.045) 0.511 6.093 ( 0.035 0.035 0.258) 0.262 6.111 ( -0.069 -0.069 -0.953) 0.958 6.116 ( 0.764 0.764 -0.997) 1.469 6.215 ( 1.277 1.277 1.068) 2.098 6.265 ( 1.009 1.009 -1.371) 1.979 6.293 ( -0.369 -0.369 0.615) 0.807 6.298 ( -2.858 -2.858 -0.168) 4.045 6.386 ( -0.687 -0.687 -0.360) 1.037 6.387 ( 0.168 0.168 -1.595) 1.612 6.428 ( -0.793 -0.793 -1.464) 1.844 6.472 ( -0.712 -0.712 -2.734) 2.913 6.594 ( 0.611 0.611 4.291) 4.377 6.662 ( -1.270 -1.270 1.022) 2.066 6.696 ( -0.073 -0.073 2.375) 2.377 6.710 ( -0.638 -0.638 3.082) 3.211 6.721 ( 0.844 0.844 0.869) 1.477 6.758 ( -0.066 -0.066 0.179) 0.201 6.767 ( 0.604 0.604 0.135) 0.864 6.799 ( -0.685 -0.685 -0.983) 1.380 12.422 ( 0.422 0.422 0.890) 1.072 12.434 ( -0.071 -0.071 0.726) 0.732 12.444 ( 0.035 0.035 0.152) 0.160 12.452 ( -0.465 -0.465 0.098) 0.665 12.454 ( 0.237 0.237 0.041) 0.338 12.458 ( -0.081 -0.081 -0.277) 0.299 12.481 ( 0.247 0.247 -0.889) 0.955 12.491 ( -0.168 -0.168 -0.622) 0.666 14.233 ( 1.010 1.010 3.588) 3.862 14.268 ( -0.137 -0.137 3.108) 3.114 14.283 ( 1.081 1.081 1.138) 1.906 14.332 ( -1.258 -1.258 -0.514) 1.852 14.375 ( -0.354 -0.354 -3.061) 3.101 14.395 ( 0.943 0.943 -2.098) 2.486 14.414 ( 1.709 1.709 -1.357) 2.772 14.431 ( -0.151 -0.151 -3.326) 3.333 14.451 ( -0.030 -0.030 -2.375) 2.375 14.514 ( -0.651 -0.651 -4.776) 4.864 14.520 ( 1.543 1.543 -2.291) 3.164 14.574 ( -0.644 -0.644 -3.425) 3.544 14.595 ( -0.184 -0.184 -3.143) 3.153 14.608 ( -0.121 -0.121 -3.759) 3.763 14.645 ( -0.906 -0.906 -1.594) 2.045 14.668 ( -1.190 -1.190 -1.926) 2.558 15.011 ( -0.018 -0.018 2.547) 2.547 15.020 ( 0.661 0.661 2.344) 2.523 15.043 ( -1.344 -1.344 2.057) 2.801 15.065 ( -0.740 -0.740 1.526) 1.850 15.201 ( 0.652 0.652 4.128) 4.230 15.260 ( -1.551 -1.551 2.096) 3.034 15.345 ( 0.390 0.390 -1.164) 1.288 15.354 ( -0.124 -0.124 -0.858) 0.876 ======================= Grid point 57 (17/24) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -5.092 6.068 11.004) 13.559 1.220 ( 5.092 6.068 11.004) 13.559 1.318 ( -8.360 2.975 10.804) 13.981 1.318 ( 8.360 2.975 10.804) 13.981 1.531 ( -5.205 -4.797 6.485) 9.600 1.531 ( 5.205 -4.797 6.485) 9.600 1.593 ( -1.365 -2.870 2.027) 3.770 1.593 ( 1.365 -2.870 2.027) 3.770 1.751 ( -4.830 -5.643 3.543) 8.230 1.751 ( 4.830 -5.643 3.543) 8.230 1.826 ( -1.196 4.122 2.782) 5.115 1.826 ( 1.196 4.122 2.782) 5.115 1.900 ( -2.902 1.848 1.045) 3.596 1.900 ( 2.902 1.848 1.045) 3.596 1.991 ( -2.016 1.329 -1.907) 3.077 1.991 ( 2.016 1.329 -1.907) 3.077 2.043 ( -1.916 -0.481 -0.415) 2.019 2.043 ( 1.916 -0.481 -0.415) 2.019 2.100 ( -4.758 2.737 -0.730) 5.537 2.100 ( 4.758 2.737 -0.730) 5.537 2.154 ( -4.620 3.096 2.920) 6.281 2.154 ( 4.620 3.096 2.920) 6.281 2.242 ( -3.693 -0.305 0.215) 3.712 2.242 ( 3.693 -0.305 0.215) 3.712 2.256 ( -3.139 -1.438 0.557) 3.498 2.256 ( 3.139 -1.438 0.557) 3.498 2.330 ( -1.501 -0.166 -0.454) 1.577 2.330 ( 1.501 -0.166 -0.454) 1.577 2.388 ( -1.464 1.295 -1.244) 2.316 2.388 ( 1.464 1.295 -1.244) 2.316 2.447 ( -2.876 0.210 -2.701) 3.951 2.447 ( 2.876 0.210 -2.701) 3.951 2.529 ( -2.802 -0.662 1.581) 3.285 2.529 ( 2.802 -0.662 1.581) 3.285 2.605 ( -2.742 0.919 3.043) 4.198 2.605 ( 2.742 0.919 3.043) 4.198 2.682 ( -4.727 0.621 1.742) 5.076 2.682 ( 4.727 0.621 1.742) 5.076 2.740 ( -1.800 -0.953 0.613) 2.127 2.740 ( 1.800 -0.953 0.613) 2.127 2.798 ( -1.627 -1.475 2.181) 3.095 2.798 ( 1.627 -1.475 2.181) 3.095 2.847 ( -1.016 -4.963 1.199) 5.206 2.847 ( 1.016 -4.963 1.199) 5.206 2.915 ( -1.423 -0.283 -0.344) 1.491 2.915 ( 1.423 -0.283 -0.344) 1.491 2.998 ( -2.809 -0.446 0.807) 2.956 2.998 ( 2.809 -0.446 0.807) 2.956 3.053 ( -3.074 0.913 1.828) 3.691 3.053 ( 3.074 0.913 1.828) 3.691 3.142 ( -1.716 -0.569 0.749) 1.957 3.142 ( 1.716 -0.569 0.749) 1.957 3.190 ( -0.852 -0.883 -0.278) 1.258 3.190 ( 0.852 -0.883 -0.278) 1.258 3.234 ( -0.537 -0.547 -0.016) 0.767 3.234 ( 0.537 -0.547 -0.016) 0.767 3.265 ( -0.821 -0.177 0.575) 1.018 3.265 ( 0.821 -0.177 0.575) 1.018 3.298 ( -2.461 -0.118 0.197) 2.472 3.298 ( 2.461 -0.118 0.197) 2.472 3.430 ( -0.817 2.433 0.053) 2.567 3.430 ( 0.817 2.433 0.053) 2.567 3.472 ( -1.093 -0.283 0.679) 1.318 3.472 ( 1.093 -0.283 0.679) 1.318 3.516 ( -1.129 0.316 -0.460) 1.259 3.516 ( 1.129 0.316 -0.460) 1.259 3.676 ( -1.304 -2.430 -0.203) 2.765 3.676 ( 1.304 -2.430 -0.203) 2.765 3.749 ( -2.214 1.317 1.073) 2.790 3.749 ( 2.214 1.317 1.073) 2.790 3.770 ( -3.061 1.175 0.231) 3.287 3.770 ( 3.061 1.175 0.231) 3.287 3.901 ( -3.442 -3.299 -1.100) 4.893 3.901 ( 3.442 -3.299 -1.100) 4.893 4.052 ( -2.000 0.167 3.063) 3.662 4.052 ( 2.000 0.167 3.063) 3.662 4.154 ( -1.718 1.457 -1.719) 2.834 4.154 ( 1.718 1.457 -1.719) 2.834 4.217 ( -2.504 -3.423 -0.192) 4.245 4.217 ( 2.504 -3.423 -0.192) 4.245 4.283 ( -1.313 -2.468 -2.047) 3.465 4.283 ( 1.313 -2.468 -2.047) 3.465 4.367 ( -0.905 2.487 -1.762) 3.179 4.367 ( 0.905 2.487 -1.762) 3.179 4.402 ( -3.118 2.452 -0.839) 4.055 4.402 ( 3.118 2.452 -0.839) 4.055 4.453 ( -0.579 -2.149 -0.663) 2.322 4.453 ( 0.579 -2.149 -0.663) 2.322 4.530 ( -1.673 -0.319 -2.089) 2.695 4.530 ( 1.673 -0.319 -2.089) 2.695 4.598 ( -0.330 3.554 -2.149) 4.167 4.598 ( 0.330 3.554 -2.149) 4.167 4.667 ( -2.418 1.231 -1.572) 3.136 4.667 ( 2.418 1.231 -1.572) 3.136 4.702 ( -2.160 2.239 -0.647) 3.178 4.702 ( 2.160 2.239 -0.647) 3.178 4.761 ( -2.603 -0.628 -3.562) 4.457 4.761 ( 2.603 -0.628 -3.562) 4.457 4.846 ( -2.800 3.229 -0.862) 4.359 4.846 ( 2.800 3.229 -0.862) 4.359 4.925 ( -4.081 -3.347 0.842) 5.345 4.925 ( 4.081 -3.347 0.842) 5.345 4.960 ( -1.520 -1.817 2.550) 3.481 4.960 ( 1.520 -1.817 2.550) 3.481 5.047 ( -1.579 -1.082 0.588) 2.002 5.047 ( 1.579 -1.082 0.588) 2.002 5.133 ( -1.583 -2.523 0.605) 3.039 5.133 ( 1.583 -2.523 0.605) 3.039 5.208 ( -1.186 1.316 -1.284) 2.188 5.208 ( 1.186 1.316 -1.284) 2.188 5.286 ( -4.036 2.962 -2.113) 5.434 5.286 ( 4.036 2.962 -2.113) 5.434 5.357 ( -1.994 -0.306 0.020) 2.017 5.357 ( 1.994 -0.306 0.020) 2.017 5.404 ( -3.550 0.017 -2.566) 4.381 5.404 ( 3.550 0.017 -2.566) 4.381 5.471 ( -1.096 0.129 -1.783) 2.097 5.471 ( 1.096 0.129 -1.783) 2.097 5.521 ( -0.967 -1.643 -2.058) 2.806 5.521 ( 0.967 -1.643 -2.058) 2.806 5.553 ( -0.732 -2.302 0.584) 2.485 5.553 ( 0.732 -2.302 0.584) 2.485 5.704 ( -0.736 3.513 -0.012) 3.589 5.704 ( 0.736 3.513 -0.012) 3.589 5.747 ( -1.775 0.589 1.340) 2.301 5.747 ( 1.775 0.589 1.340) 2.301 5.777 ( -2.327 0.807 0.866) 2.611 5.777 ( 2.327 0.807 0.866) 2.611 5.823 ( -1.599 1.136 -0.372) 1.996 5.823 ( 1.599 1.136 -0.372) 1.996 5.890 ( -1.397 0.495 2.131) 2.596 5.890 ( 1.397 0.495 2.131) 2.596 5.932 ( -1.685 1.048 2.774) 3.411 5.932 ( 1.685 1.048 2.774) 3.411 5.961 ( -1.771 -1.014 0.636) 2.138 5.961 ( 1.771 -1.014 0.636) 2.138 6.030 ( -0.756 0.729 -0.155) 1.062 6.030 ( 0.756 0.729 -0.155) 1.062 6.050 ( -0.635 0.509 -0.570) 0.994 6.050 ( 0.635 0.509 -0.570) 0.994 6.083 ( -0.655 0.056 -0.150) 0.674 6.083 ( 0.655 0.056 -0.150) 0.674 6.125 ( -0.891 -1.887 -1.512) 2.578 6.125 ( 0.891 -1.887 -1.512) 2.578 6.232 ( -1.591 -2.665 -0.170) 3.108 6.232 ( 1.591 -2.665 -0.170) 3.108 6.291 ( -0.781 0.912 -0.310) 1.240 6.291 ( 0.781 0.912 -0.310) 1.240 6.392 ( -1.796 1.414 -1.340) 2.649 6.392 ( 1.796 1.414 -1.340) 2.649 6.431 ( -2.704 0.625 -1.805) 3.310 6.431 ( 2.704 0.625 -1.805) 3.310 6.627 ( -2.278 -1.898 2.638) 3.968 6.627 ( 2.278 -1.898 2.638) 3.968 6.698 ( -0.387 -0.091 2.912) 2.939 6.698 ( 0.387 -0.091 2.912) 2.939 6.743 ( -1.165 0.456 0.271) 1.280 6.743 ( 1.165 0.456 0.271) 1.280 6.784 ( -0.924 -0.115 -0.701) 1.165 6.784 ( 0.924 -0.115 -0.701) 1.165 12.430 ( -0.411 0.297 0.805) 0.951 12.430 ( 0.411 0.297 0.805) 0.951 12.444 ( -0.171 -0.116 0.187) 0.279 12.444 ( 0.171 -0.116 0.187) 0.279 12.458 ( -0.065 -0.098 -0.297) 0.319 12.458 ( 0.065 -0.098 -0.297) 0.319 12.486 ( -0.268 -0.011 -0.639) 0.693 12.486 ( 0.268 -0.011 -0.639) 0.693 14.253 ( -1.118 0.879 3.148) 3.454 14.253 ( 1.118 0.879 3.148) 3.454 14.312 ( -1.393 -0.511 0.661) 1.624 14.312 ( 1.393 -0.511 0.661) 1.624 14.380 ( -1.110 -0.310 -2.034) 2.338 14.380 ( 1.110 -0.310 -2.034) 2.338 14.442 ( -0.607 0.675 -2.945) 3.081 14.442 ( 0.607 0.675 -2.945) 3.081 14.468 ( -2.797 0.364 -3.052) 4.156 14.468 ( 2.797 0.364 -3.052) 4.156 14.556 ( -2.163 0.998 -3.257) 4.035 14.556 ( 2.163 0.998 -3.257) 4.035 14.605 ( -1.963 -1.188 -3.132) 3.883 14.605 ( 1.963 -1.188 -3.132) 3.883 14.641 ( -1.433 -0.268 -2.185) 2.627 14.641 ( 1.433 -0.268 -2.185) 2.627 15.019 ( -0.922 -0.398 2.295) 2.505 15.019 ( 0.922 -0.398 2.295) 2.505 15.042 ( -1.463 0.430 1.889) 2.427 15.042 ( 1.463 0.430 1.889) 2.427 15.226 ( -1.833 -1.229 3.226) 3.908 15.226 ( 1.833 -1.229 3.226) 3.908 15.351 ( -0.233 0.017 -0.917) 0.947 15.351 ( 0.233 0.017 -0.917) 0.947 ======================= Grid point 64 (18/24) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 0.000 0.000 4.002) 4.002 1.304 ( 0.000 0.000 4.002) 4.002 1.407 ( -0.000 -0.000 13.992) 13.992 1.407 ( 0.000 0.000 13.992) 13.992 1.414 ( -0.000 -0.000 9.718) 9.718 1.414 ( -0.000 -0.000 9.718) 9.718 1.572 ( 0.000 0.000 -0.124) 0.124 1.572 ( 0.000 0.000 -0.124) 0.124 1.654 ( -0.000 -0.000 12.237) 12.237 1.654 ( 0.000 0.000 12.237) 12.237 1.894 ( 0.000 0.000 3.502) 3.502 1.894 ( 0.000 0.000 3.502) 3.502 1.959 ( -0.000 -0.000 -1.963) 1.963 1.959 ( 0.000 0.000 -1.963) 1.963 1.986 ( 0.000 0.000 -3.184) 3.184 1.986 ( 0.000 0.000 -3.184) 3.184 2.007 ( 0.000 0.000 0.244) 0.244 2.007 ( 0.000 0.000 0.244) 0.244 2.162 ( -0.000 -0.000 -1.591) 1.591 2.162 ( -0.000 -0.000 -1.591) 1.591 2.166 ( -0.000 -0.000 0.055) 0.055 2.166 ( 0.000 0.000 0.055) 0.055 2.228 ( 0.000 0.000 -2.265) 2.265 2.228 ( 0.000 0.000 -2.265) 2.265 2.258 ( 0.000 0.000 -3.785) 3.785 2.258 ( 0.000 0.000 -3.785) 3.785 2.350 ( 0.000 0.000 -0.744) 0.744 2.350 ( 0.000 0.000 -0.744) 0.744 2.426 ( -0.000 -0.000 -0.907) 0.907 2.426 ( 0.000 0.000 -0.907) 0.907 2.438 ( -0.000 -0.000 -1.571) 1.571 2.438 ( 0.000 0.000 -1.571) 1.571 2.451 ( -0.000 -0.000 0.931) 0.931 2.451 ( -0.000 -0.000 0.931) 0.931 2.677 ( -0.000 -0.000 6.003) 6.003 2.677 ( 0.000 0.000 6.003) 6.003 2.690 ( -0.000 -0.000 2.852) 2.852 2.690 ( 0.000 0.000 2.852) 2.852 2.697 ( -0.000 -0.000 0.811) 0.811 2.697 ( 0.000 0.000 0.811) 0.811 2.764 ( 0.000 0.000 -1.319) 1.319 2.764 ( 0.000 0.000 -1.319) 1.319 2.816 ( 0.000 0.000 5.769) 5.769 2.816 ( 0.000 0.000 5.769) 5.769 2.935 ( 0.000 0.000 1.072) 1.072 2.935 ( 0.000 0.000 1.072) 1.072 2.940 ( -0.000 -0.000 2.503) 2.503 2.940 ( 0.000 0.000 2.503) 2.503 3.111 ( -0.000 -0.000 1.320) 1.320 3.111 ( 0.000 0.000 1.320) 1.320 3.116 ( 0.000 0.000 -0.333) 0.333 3.116 ( 0.000 0.000 -0.333) 0.333 3.163 ( 0.000 0.000 -0.198) 0.198 3.163 ( 0.000 0.000 -0.198) 0.198 3.231 ( 0.000 0.000 1.907) 1.907 3.231 ( 0.000 0.000 1.907) 1.907 3.277 ( -0.000 -0.000 -0.881) 0.881 3.277 ( 0.000 0.000 -0.881) 0.881 3.287 ( 0.000 0.000 0.577) 0.577 3.287 ( 0.000 0.000 0.577) 0.577 3.457 ( 0.000 0.000 1.564) 1.564 3.457 ( 0.000 0.000 1.564) 1.564 3.482 ( 0.000 0.000 -1.731) 1.731 3.482 ( 0.000 0.000 -1.731) 1.731 3.510 ( 0.000 0.000 -0.166) 0.166 3.510 ( 0.000 0.000 -0.166) 0.166 3.645 ( 0.000 0.000 -0.496) 0.496 3.645 ( 0.000 0.000 -0.496) 0.496 3.761 ( 0.000 0.000 2.979) 2.979 3.761 ( 0.000 0.000 2.979) 2.979 3.811 ( -0.000 -0.000 -0.370) 0.370 3.811 ( 0.000 0.000 -0.370) 0.370 3.840 ( -0.000 -0.000 -3.266) 3.266 3.840 ( 0.000 0.000 -3.266) 3.266 4.046 ( 0.000 0.000 4.266) 4.266 4.046 ( 0.000 0.000 4.266) 4.266 4.184 ( -0.000 -0.000 -0.700) 0.700 4.184 ( 0.000 0.000 -0.700) 0.700 4.184 ( 0.000 0.000 -1.224) 1.224 4.184 ( 0.000 0.000 -1.224) 1.224 4.248 ( 0.000 0.000 -2.461) 2.461 4.248 ( 0.000 0.000 -2.461) 2.461 4.399 ( 0.000 0.000 -4.470) 4.470 4.399 ( 0.000 0.000 -4.470) 4.470 4.411 ( -0.000 -0.000 -0.581) 0.581 4.411 ( 0.000 0.000 -0.581) 0.581 4.439 ( -0.000 -0.000 -0.382) 0.382 4.439 ( 0.000 0.000 -0.382) 0.382 4.530 ( 0.000 0.000 -2.123) 2.123 4.530 ( 0.000 0.000 -2.123) 2.123 4.644 ( 0.000 0.000 -3.975) 3.975 4.644 ( 0.000 0.000 -3.975) 3.975 4.652 ( -0.000 -0.000 1.712) 1.712 4.652 ( 0.000 0.000 1.712) 1.712 4.742 ( -0.000 -0.000 -4.381) 4.381 4.742 ( 0.000 0.000 -4.381) 4.381 4.780 ( 0.000 0.000 1.159) 1.159 4.780 ( 0.000 0.000 1.159) 1.159 4.835 ( -0.000 -0.000 2.531) 2.531 4.835 ( 0.000 0.000 2.531) 2.531 4.918 ( 0.000 0.000 -0.916) 0.916 4.918 ( 0.000 0.000 -0.916) 0.916 4.960 ( 0.000 0.000 5.372) 5.372 4.960 ( 0.000 0.000 5.372) 5.372 4.998 ( -0.000 -0.000 -6.317) 6.317 4.998 ( 0.000 0.000 -6.317) 6.317 5.125 ( 0.000 0.000 2.608) 2.608 5.125 ( 0.000 0.000 2.608) 2.608 5.218 ( 0.000 0.000 -2.683) 2.683 5.218 ( 0.000 0.000 -2.683) 2.683 5.294 ( -0.000 -0.000 -4.969) 4.969 5.294 ( 0.000 0.000 -4.969) 4.969 5.384 ( 0.000 0.000 -0.491) 0.491 5.384 ( 0.000 0.000 -0.491) 0.491 5.411 ( -0.000 -0.000 0.119) 0.119 5.411 ( 0.000 0.000 0.119) 0.119 5.448 ( 0.000 0.000 -3.458) 3.458 5.448 ( 0.000 0.000 -3.458) 3.458 5.497 ( 0.000 0.000 -1.197) 1.197 5.497 ( 0.000 0.000 -1.197) 1.197 5.537 ( 0.000 0.000 2.916) 2.916 5.537 ( 0.000 0.000 2.916) 2.916 5.750 ( -0.000 -0.000 1.710) 1.710 5.750 ( 0.000 0.000 1.710) 1.710 5.750 ( -0.000 -0.000 0.705) 0.705 5.750 ( -0.000 -0.000 0.705) 0.705 5.789 ( 0.000 0.000 1.509) 1.509 5.789 ( 0.000 0.000 1.509) 1.509 5.828 ( 0.000 0.000 -3.201) 3.201 5.828 ( 0.000 0.000 -3.201) 3.201 5.899 ( 0.000 0.000 2.828) 2.828 5.899 ( 0.000 0.000 2.828) 2.828 5.946 ( 0.000 0.000 3.125) 3.125 5.946 ( 0.000 0.000 3.125) 3.125 5.953 ( 0.000 0.000 1.917) 1.917 5.953 ( 0.000 0.000 1.917) 1.917 6.043 ( -0.000 -0.000 -0.842) 0.842 6.043 ( 0.000 0.000 -0.842) 0.842 6.056 ( 0.000 0.000 1.840) 1.840 6.056 ( 0.000 0.000 1.840) 1.840 6.089 ( -0.000 -0.000 -0.414) 0.414 6.089 ( 0.000 0.000 -0.414) 0.414 6.094 ( 0.000 0.000 -3.028) 3.028 6.094 ( 0.000 0.000 -3.028) 3.028 6.192 ( 0.000 0.000 -0.594) 0.594 6.192 ( 0.000 0.000 -0.594) 0.594 6.306 ( 0.000 0.000 -0.462) 0.462 6.306 ( 0.000 0.000 -0.462) 0.462 6.398 ( 0.000 0.000 -0.931) 0.931 6.398 ( 0.000 0.000 -0.931) 0.931 6.449 ( 0.000 0.000 -3.331) 3.331 6.449 ( 0.000 0.000 -3.331) 3.331 6.603 ( 0.000 0.000 3.712) 3.712 6.603 ( 0.000 0.000 3.712) 3.712 6.696 ( 0.000 0.000 3.580) 3.580 6.696 ( 0.000 0.000 3.580) 3.580 6.748 ( 0.000 0.000 -0.714) 0.714 6.748 ( 0.000 0.000 -0.714) 0.714 6.783 ( 0.000 0.000 -0.942) 0.942 6.783 ( 0.000 0.000 -0.942) 0.942 12.435 ( 0.000 0.000 0.837) 0.837 12.435 ( -0.000 -0.000 0.837) 0.837 12.441 ( 0.000 0.000 0.218) 0.218 12.441 ( 0.000 0.000 0.218) 0.218 12.457 ( 0.000 0.000 -0.496) 0.496 12.457 ( 0.000 0.000 -0.496) 0.496 12.486 ( 0.000 0.000 -0.511) 0.511 12.486 ( 0.000 0.000 -0.511) 0.511 14.261 ( 0.000 0.000 3.150) 3.150 14.261 ( 0.000 0.000 3.150) 3.150 14.310 ( 0.000 0.000 1.061) 1.061 14.310 ( 0.000 0.000 1.061) 1.061 14.388 ( -0.000 -0.000 -2.985) 2.985 14.388 ( 0.000 0.000 -2.985) 2.985 14.421 ( 0.000 0.000 -3.036) 3.036 14.421 ( 0.000 0.000 -3.036) 3.036 14.493 ( 0.000 0.000 -3.063) 3.063 14.493 ( 0.000 0.000 -3.063) 3.063 14.562 ( 0.000 0.000 -2.237) 2.237 14.562 ( 0.000 0.000 -2.237) 2.237 14.599 ( 0.000 0.000 -3.272) 3.272 14.599 ( 0.000 0.000 -3.272) 3.272 14.631 ( 0.000 0.000 -2.283) 2.283 14.631 ( 0.000 0.000 -2.283) 2.283 15.014 ( 0.000 0.000 2.225) 2.225 15.014 ( 0.000 0.000 2.225) 2.225 15.048 ( 0.000 0.000 1.194) 1.194 15.048 ( 0.000 0.000 1.194) 1.194 15.210 ( 0.000 0.000 3.860) 3.860 15.210 ( 0.000 0.000 3.860) 3.860 15.351 ( 0.000 0.000 -0.787) 0.787 15.351 ( 0.000 0.000 -0.787) 0.787 ======================= Grid point 75 (19/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 0.000 0.000 -0.000) 0.000 1.350 ( 0.000 0.000 -0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 -2.226) 2.226 1.613 ( 0.000 0.000 2.226) 2.226 1.680 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 -3.121) 3.121 1.774 ( 0.000 0.000 3.121) 3.121 1.886 ( 0.000 0.000 -5.028) 5.028 1.886 ( 0.000 0.000 5.028) 5.028 1.897 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 -4.490) 4.490 1.929 ( 0.000 0.000 4.490) 4.490 2.113 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 -5.229) 5.229 2.244 ( 0.000 0.000 5.229) 5.229 2.374 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 -1.508) 1.508 2.389 ( 0.000 0.000 1.508) 1.508 2.400 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 -4.562) 4.562 2.450 ( 0.000 0.000 4.562) 4.562 2.500 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 -5.796) 5.796 2.635 ( 0.000 0.000 5.796) 5.796 2.722 ( 0.000 0.000 -9.147) 9.147 2.722 ( 0.000 0.000 9.147) 9.147 2.832 ( 0.000 0.000 -3.603) 3.603 2.832 ( 0.000 0.000 3.603) 3.603 2.890 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 -1.924) 1.924 2.992 ( 0.000 0.000 1.924) 1.924 3.042 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 -1.381) 1.381 3.165 ( 0.000 0.000 1.381) 1.381 3.211 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 -0.525) 0.525 3.217 ( 0.000 0.000 0.525) 0.525 3.273 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 -0.210) 0.210 3.374 ( 0.000 0.000 0.210) 0.210 3.438 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 -1.649) 1.649 3.466 ( 0.000 0.000 1.649) 1.649 3.682 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 -3.835) 3.835 3.787 ( 0.000 0.000 3.835) 3.835 3.937 ( 0.000 0.000 -5.120) 5.120 3.937 ( 0.000 0.000 5.120) 5.120 4.102 ( 0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 -0.760) 0.760 4.173 ( 0.000 0.000 0.760) 0.760 4.297 ( 0.000 0.000 -6.988) 6.988 4.297 ( 0.000 0.000 6.988) 6.988 4.343 ( 0.000 0.000 -0.185) 0.185 4.343 ( 0.000 0.000 0.185) 0.185 4.434 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 -2.536) 2.536 4.443 ( 0.000 0.000 2.536) 2.536 4.520 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 -0.000) 0.000 4.569 ( 0.000 0.000 -0.000) 0.000 4.598 ( 0.000 0.000 -0.813) 0.813 4.598 ( 0.000 0.000 0.813) 0.813 4.636 ( 0.000 0.000 -1.632) 1.632 4.636 ( 0.000 0.000 1.632) 1.632 4.761 ( 0.000 0.000 0.000) 0.000 4.761 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 -1.731) 1.731 4.947 ( 0.000 0.000 1.731) 1.731 5.042 ( 0.000 0.000 -0.805) 0.805 5.042 ( 0.000 0.000 0.805) 0.805 5.061 ( 0.000 0.000 0.000) 0.000 5.061 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 -0.646) 0.646 5.151 ( 0.000 0.000 0.646) 0.646 5.214 ( 0.000 0.000 0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.290 ( 0.000 0.000 -2.172) 2.172 5.290 ( 0.000 0.000 2.172) 2.172 5.424 ( 0.000 0.000 -3.221) 3.221 5.424 ( 0.000 0.000 3.221) 3.221 5.478 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 -1.348) 1.348 5.500 ( 0.000 0.000 1.348) 1.348 5.541 ( 0.000 0.000 0.000) 0.000 5.541 ( 0.000 0.000 0.000) 0.000 5.666 ( 0.000 0.000 -0.014) 0.014 5.666 ( 0.000 0.000 0.014) 0.014 5.672 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.736 ( 0.000 0.000 0.000) 0.000 5.736 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 -2.544) 2.544 5.809 ( 0.000 0.000 2.544) 2.544 5.936 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 5.959 ( 0.000 0.000 -2.587) 2.587 5.959 ( 0.000 0.000 2.587) 2.587 6.023 ( 0.000 0.000 -1.579) 1.579 6.023 ( 0.000 0.000 1.579) 1.579 6.048 ( 0.000 0.000 0.000) 0.000 6.048 ( 0.000 0.000 0.000) 0.000 6.061 ( 0.000 0.000 0.000) 0.000 6.061 ( 0.000 0.000 0.000) 0.000 6.129 ( 0.000 0.000 -0.469) 0.469 6.129 ( 0.000 0.000 0.469) 0.469 6.192 ( 0.000 0.000 -1.301) 1.301 6.192 ( 0.000 0.000 1.301) 1.301 6.344 ( 0.000 0.000 -1.436) 1.436 6.344 ( 0.000 0.000 1.436) 1.436 6.402 ( 0.000 0.000 0.000) 0.000 6.402 ( 0.000 0.000 0.000) 0.000 6.459 ( 0.000 0.000 0.000) 0.000 6.459 ( 0.000 0.000 0.000) 0.000 6.661 ( 0.000 0.000 -3.243) 3.243 6.661 ( 0.000 0.000 3.243) 3.243 6.729 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 6.786 ( 0.000 0.000 -2.195) 2.195 6.786 ( 0.000 0.000 2.195) 2.195 12.440 ( 0.000 0.000 -1.456) 1.456 12.440 ( 0.000 0.000 1.456) 1.456 12.444 ( 0.000 0.000 0.000) 0.000 12.444 ( 0.000 0.000 0.000) 0.000 12.464 ( 0.000 0.000 0.000) 0.000 12.464 ( 0.000 0.000 0.000) 0.000 12.470 ( 0.000 0.000 -1.288) 1.288 12.470 ( 0.000 0.000 1.288) 1.288 14.290 ( 0.000 0.000 -2.512) 2.512 14.290 ( 0.000 0.000 2.512) 2.512 14.297 ( 0.000 0.000 0.000) 0.000 14.297 ( 0.000 0.000 0.000) 0.000 14.338 ( 0.000 0.000 0.000) 0.000 14.338 ( 0.000 0.000 0.000) 0.000 14.378 ( 0.000 0.000 -3.179) 3.179 14.378 ( 0.000 0.000 3.179) 3.179 14.457 ( 0.000 0.000 0.000) 0.000 14.457 ( 0.000 0.000 0.000) 0.000 14.499 ( 0.000 0.000 -4.327) 4.327 14.499 ( 0.000 0.000 4.327) 4.327 14.574 ( 0.000 0.000 0.000) 0.000 14.574 ( 0.000 0.000 0.000) 0.000 14.666 ( 0.000 0.000 -1.460) 1.460 14.666 ( 0.000 0.000 1.460) 1.460 15.049 ( 0.000 0.000 0.000) 0.000 15.049 ( 0.000 0.000 0.000) 0.000 15.090 ( 0.000 0.000 0.000) 0.000 15.090 ( 0.000 0.000 0.000) 0.000 15.260 ( 0.000 0.000 -3.120) 3.120 15.260 ( 0.000 0.000 3.120) 3.120 15.337 ( 0.000 0.000 -1.091) 1.091 15.337 ( 0.000 0.000 1.091) 1.091 ======================= Grid point 77 (20/24) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -0.867 0.000 0.000) 0.867 1.377 ( 0.607 0.000 -0.000) 0.607 1.409 ( 5.605 0.000 -0.000) 5.605 1.421 ( 5.568 0.000 0.000) 5.568 1.543 ( -4.665 0.000 0.000) 4.665 1.575 ( -2.368 0.000 0.000) 2.368 1.666 ( -2.227 0.000 -0.000) 2.227 1.703 ( -4.850 0.000 0.000) 4.850 1.747 ( 0.158 0.000 -0.000) 0.158 1.748 ( 4.701 0.000 0.000) 4.701 1.800 ( 2.701 0.000 0.000) 2.701 1.840 ( 0.713 0.000 -0.000) 0.713 1.870 ( -1.222 0.000 0.000) 1.222 1.870 ( 5.113 0.000 0.000) 5.113 1.923 ( -0.561 0.000 0.000) 0.561 1.958 ( 0.910 0.000 0.000) 0.910 1.964 ( 4.084 0.000 0.000) 4.084 2.024 ( 9.222 0.000 0.000) 9.222 2.083 ( -2.420 0.000 0.000) 2.420 2.116 ( -1.301 0.000 0.000) 1.301 2.148 ( -6.698 0.000 0.000) 6.698 2.172 ( -1.023 0.000 0.000) 1.023 2.253 ( 1.751 0.000 0.000) 1.751 2.265 ( 1.530 0.000 0.000) 1.530 2.320 ( -5.384 0.000 0.000) 5.384 2.325 ( -3.550 0.000 0.000) 3.550 2.341 ( -3.323 0.000 0.000) 3.323 2.380 ( 0.555 0.000 0.000) 0.555 2.393 ( -3.435 0.000 0.000) 3.435 2.430 ( 3.879 0.000 -0.000) 3.879 2.439 ( 2.067 0.000 0.000) 2.067 2.500 ( -0.163 0.000 0.000) 0.163 2.506 ( 1.327 0.000 0.000) 1.327 2.537 ( -0.842 0.000 0.000) 0.842 2.565 ( -1.919 0.000 0.000) 1.919 2.609 ( -1.007 0.000 0.000) 1.007 2.617 ( 3.377 0.000 0.000) 3.377 2.707 ( 5.400 0.000 0.000) 5.400 2.725 ( 0.236 0.000 0.000) 0.236 2.796 ( -1.571 0.000 0.000) 1.571 2.824 ( 6.755 0.000 0.000) 6.755 2.836 ( -3.445 0.000 0.000) 3.445 2.853 ( 0.737 0.000 0.000) 0.737 2.905 ( -1.466 0.000 0.000) 1.466 2.958 ( -2.608 0.000 0.000) 2.608 2.983 ( -0.164 0.000 0.000) 0.164 3.009 ( -2.922 0.000 0.000) 2.922 3.025 ( 0.039 0.000 0.000) 0.039 3.027 ( -3.929 0.000 -0.000) 3.929 3.105 ( 2.052 0.000 0.000) 2.052 3.140 ( -1.932 0.000 0.000) 1.932 3.168 ( 0.751 0.000 0.000) 0.751 3.210 ( 0.274 0.000 0.000) 0.274 3.214 ( -1.977 0.000 -0.000) 1.977 3.217 ( -3.209 0.000 0.000) 3.209 3.244 ( 1.931 0.000 0.000) 1.931 3.270 ( 3.430 0.000 0.000) 3.430 3.283 ( 0.542 0.000 0.000) 0.542 3.322 ( -4.151 0.000 0.000) 4.151 3.334 ( -1.530 0.000 -0.000) 1.530 3.417 ( -1.601 0.000 0.000) 1.601 3.432 ( -0.333 0.000 0.000) 0.333 3.445 ( -0.390 0.000 0.000) 0.390 3.478 ( 0.440 0.000 0.000) 0.440 3.507 ( 2.718 0.000 0.000) 2.718 3.530 ( 2.205 0.000 0.000) 2.205 3.683 ( 0.452 0.000 0.000) 0.452 3.694 ( -3.016 0.000 0.000) 3.016 3.701 ( 1.485 0.000 -0.000) 1.485 3.748 ( -1.914 0.000 0.000) 1.914 3.784 ( -0.371 0.000 0.000) 0.371 3.806 ( -0.087 0.000 0.000) 0.087 3.941 ( 0.046 0.000 0.000) 0.046 3.950 ( -0.174 0.000 -0.000) 0.174 4.058 ( -1.934 0.000 -0.000) 1.934 4.076 ( -2.352 0.000 0.000) 2.352 4.135 ( 2.772 0.000 0.000) 2.772 4.156 ( 0.484 0.000 0.000) 0.484 4.232 ( -1.727 0.000 -0.000) 1.727 4.234 ( 3.959 0.000 0.000) 3.959 4.271 ( -3.399 0.000 0.000) 3.399 4.301 ( 3.156 0.000 0.000) 3.156 4.329 ( 1.623 0.000 0.000) 1.623 4.335 ( -0.864 0.000 0.000) 0.864 4.357 ( -3.403 0.000 0.000) 3.403 4.371 ( -2.108 0.000 0.000) 2.108 4.429 ( -0.207 0.000 0.000) 0.207 4.507 ( -3.918 0.000 0.000) 3.918 4.508 ( -1.344 0.000 -0.000) 1.344 4.531 ( 0.664 0.000 0.000) 0.664 4.560 ( 3.191 0.000 0.000) 3.191 4.574 ( -0.267 0.000 0.000) 0.267 4.583 ( -2.480 0.000 0.000) 2.480 4.624 ( -1.059 0.000 0.000) 1.059 4.635 ( 3.737 0.000 0.000) 3.737 4.669 ( 3.649 0.000 0.000) 3.649 4.744 ( -1.416 0.000 0.000) 1.416 4.757 ( -5.110 0.000 0.000) 5.110 4.769 ( -4.749 0.000 0.000) 4.749 4.906 ( 2.908 0.000 0.000) 2.908 4.918 ( -3.965 0.000 0.000) 3.965 4.953 ( 1.718 0.000 0.000) 1.718 5.039 ( -0.191 0.000 0.000) 0.191 5.043 ( -3.297 0.000 0.000) 3.297 5.059 ( 4.163 0.000 0.000) 4.163 5.102 ( 1.424 0.000 0.000) 1.424 5.110 ( 0.083 0.000 0.000) 0.083 5.115 ( 4.997 0.000 -0.000) 4.997 5.151 ( 2.348 0.000 0.000) 2.348 5.186 ( -2.379 0.000 0.000) 2.379 5.213 ( 3.481 0.000 0.000) 3.481 5.261 ( 3.841 0.000 -0.000) 3.841 5.286 ( 1.007 0.000 0.000) 1.007 5.332 ( 1.532 0.000 0.000) 1.532 5.412 ( -1.372 0.000 0.000) 1.372 5.447 ( 1.713 0.000 0.000) 1.713 5.454 ( -1.652 0.000 0.000) 1.652 5.481 ( -5.070 0.000 0.000) 5.070 5.492 ( -0.276 0.000 0.000) 0.276 5.501 ( 1.872 0.000 0.000) 1.872 5.533 ( 1.460 0.000 0.000) 1.460 5.553 ( 0.657 0.000 0.000) 0.657 5.632 ( 0.422 0.000 0.000) 0.422 5.678 ( -0.136 0.000 -0.000) 0.136 5.699 ( 2.242 0.000 0.000) 2.242 5.739 ( 4.580 0.000 0.000) 4.580 5.746 ( 0.792 0.000 0.000) 0.792 5.774 ( 3.037 0.000 0.000) 3.037 5.800 ( -0.749 0.000 0.000) 0.749 5.805 ( -0.480 0.000 -0.000) 0.480 5.915 ( -2.319 0.000 0.000) 2.319 5.927 ( 0.117 0.000 0.000) 0.117 5.943 ( 0.548 0.000 0.000) 0.548 5.962 ( 0.250 0.000 -0.000) 0.250 5.971 ( -0.034 0.000 0.000) 0.034 5.983 ( 0.770 0.000 0.000) 0.770 5.986 ( -1.355 0.000 -0.000) 1.355 6.007 ( -0.920 0.000 0.000) 0.920 6.035 ( -0.981 0.000 0.000) 0.981 6.067 ( 0.477 0.000 0.000) 0.477 6.069 ( 0.131 0.000 0.000) 0.131 6.087 ( 2.616 0.000 0.000) 2.616 6.113 ( -1.108 0.000 0.000) 1.108 6.126 ( -0.735 0.000 0.000) 0.735 6.220 ( 2.486 0.000 0.000) 2.486 6.225 ( 3.118 0.000 0.000) 3.118 6.301 ( -3.508 0.000 0.000) 3.508 6.333 ( -1.136 0.000 0.000) 1.136 6.384 ( -1.812 0.000 0.000) 1.812 6.407 ( -4.593 0.000 -0.000) 4.593 6.408 ( 0.353 0.000 0.000) 0.353 6.444 ( -1.500 0.000 0.000) 1.500 6.665 ( 0.410 0.000 -0.000) 0.410 6.667 ( 0.640 0.000 0.000) 0.640 6.731 ( 0.175 0.000 0.000) 0.175 6.739 ( -0.159 0.000 0.000) 0.159 6.741 ( 0.753 0.000 -0.000) 0.753 6.751 ( 0.985 0.000 0.000) 0.985 6.776 ( -0.938 0.000 -0.000) 0.938 6.781 ( -0.404 0.000 0.000) 0.404 12.440 ( 0.063 0.000 0.000) 0.063 12.441 ( 0.191 0.000 -0.000) 0.191 12.443 ( -0.072 0.000 0.000) 0.072 12.449 ( 0.425 0.000 0.000) 0.425 12.457 ( -0.512 0.000 0.000) 0.512 12.462 ( -0.174 0.000 0.000) 0.174 12.471 ( 0.124 0.000 0.000) 0.124 12.472 ( 0.128 0.000 -0.000) 0.128 14.268 ( -0.472 0.000 0.000) 0.472 14.300 ( -0.817 0.000 -0.000) 0.817 14.311 ( 1.340 0.000 0.000) 1.340 14.329 ( 1.557 0.000 0.000) 1.557 14.349 ( 3.386 0.000 0.000) 3.386 14.357 ( 1.099 0.000 0.000) 1.099 14.375 ( 0.095 0.000 -0.000) 0.095 14.386 ( 0.868 0.000 0.000) 0.868 14.441 ( -1.112 0.000 0.000) 1.112 14.466 ( 0.630 0.000 -0.000) 0.630 14.470 ( -2.877 0.000 0.000) 2.877 14.536 ( 3.081 0.000 0.000) 3.081 14.537 ( -3.269 0.000 0.000) 3.269 14.574 ( 0.099 0.000 0.000) 0.099 14.646 ( -1.988 0.000 0.000) 1.988 14.659 ( -1.112 0.000 0.000) 1.112 15.041 ( -0.301 0.000 0.000) 0.301 15.050 ( 0.282 0.000 0.000) 0.282 15.073 ( -1.531 0.000 0.000) 1.531 15.083 ( -0.803 0.000 0.000) 0.803 15.268 ( 0.643 0.000 -0.000) 0.643 15.269 ( 0.661 0.000 0.000) 0.661 15.334 ( -0.243 0.000 0.000) 0.243 15.335 ( -0.171 0.000 -0.000) 0.171 ======================= Grid point 79 (21/24) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -2.556 0.000 0.000) 2.556 1.349 ( 2.557 0.000 0.000) 2.557 1.489 ( -0.447 0.000 0.000) 0.447 1.489 ( 0.447 0.000 -0.000) 0.447 1.554 ( -3.361 0.000 0.000) 3.361 1.554 ( 3.361 0.000 0.000) 3.361 1.606 ( -1.813 0.000 0.000) 1.813 1.606 ( 1.813 0.000 0.000) 1.813 1.770 ( -1.299 0.000 -0.000) 1.299 1.770 ( 1.299 0.000 0.000) 1.299 1.853 ( -0.136 0.000 0.000) 0.136 1.853 ( 0.136 0.000 -0.000) 0.136 1.890 ( -3.113 0.000 0.000) 3.113 1.890 ( 3.113 0.000 0.000) 3.113 1.966 ( -0.359 0.000 0.000) 0.359 1.966 ( 0.359 0.000 -0.000) 0.359 1.978 ( -2.926 0.000 0.000) 2.926 1.978 ( 2.926 0.000 0.000) 2.926 2.114 ( -3.410 0.000 0.000) 3.410 2.114 ( 3.410 0.000 0.000) 3.410 2.185 ( -5.136 0.000 0.000) 5.136 2.185 ( 5.136 0.000 0.000) 5.136 2.242 ( -2.060 0.000 0.000) 2.060 2.242 ( 2.060 0.000 0.000) 2.060 2.285 ( -1.277 0.000 0.000) 1.277 2.285 ( 1.277 0.000 0.000) 1.277 2.311 ( -3.028 0.000 0.000) 3.028 2.311 ( 3.028 0.000 0.000) 3.028 2.430 ( -4.959 0.000 0.000) 4.959 2.430 ( 4.959 0.000 0.000) 4.959 2.495 ( -2.355 0.000 -0.000) 2.355 2.495 ( 2.355 0.000 0.000) 2.355 2.518 ( -1.269 0.000 0.000) 1.269 2.518 ( 1.269 0.000 -0.000) 1.269 2.565 ( -4.119 0.000 0.000) 4.119 2.565 ( 4.119 0.000 0.000) 4.119 2.698 ( -3.181 0.000 0.000) 3.181 2.698 ( 3.181 0.000 0.000) 3.181 2.778 ( -2.253 0.000 0.000) 2.253 2.778 ( 2.253 0.000 0.000) 2.253 2.810 ( -1.195 0.000 0.000) 1.195 2.810 ( 1.195 0.000 -0.000) 1.195 2.893 ( -1.448 0.000 0.000) 1.448 2.893 ( 1.448 0.000 0.000) 1.448 2.947 ( -2.431 0.000 0.000) 2.431 2.947 ( 2.431 0.000 0.000) 2.431 2.977 ( -1.417 0.000 0.000) 1.417 2.977 ( 1.417 0.000 0.000) 1.417 3.099 ( -2.836 0.000 0.000) 2.836 3.099 ( 2.836 0.000 0.000) 2.836 3.150 ( -1.314 0.000 0.000) 1.314 3.150 ( 1.314 0.000 0.000) 1.314 3.196 ( -2.452 0.000 0.000) 2.452 3.196 ( 2.452 0.000 0.000) 2.452 3.225 ( -2.615 0.000 0.000) 2.615 3.225 ( 2.615 0.000 0.000) 2.615 3.274 ( -1.382 0.000 0.000) 1.382 3.274 ( 1.382 0.000 0.000) 1.382 3.316 ( -1.106 0.000 0.000) 1.106 3.316 ( 1.106 0.000 0.000) 1.106 3.413 ( -1.555 0.000 0.000) 1.555 3.413 ( 1.555 0.000 0.000) 1.555 3.453 ( -2.335 0.000 0.000) 2.335 3.453 ( 2.335 0.000 0.000) 2.335 3.545 ( -1.034 0.000 0.000) 1.034 3.545 ( 1.034 0.000 0.000) 1.034 3.698 ( -0.391 0.000 0.000) 0.391 3.698 ( 0.391 0.000 0.000) 0.391 3.711 ( -0.763 0.000 0.000) 0.763 3.711 ( 0.763 0.000 0.000) 0.763 3.791 ( -1.197 0.000 0.000) 1.197 3.791 ( 1.197 0.000 0.000) 1.197 3.933 ( -0.166 0.000 0.000) 0.166 3.933 ( 0.166 0.000 0.000) 0.166 4.057 ( -0.820 0.000 0.000) 0.820 4.057 ( 0.820 0.000 0.000) 0.820 4.174 ( -0.697 0.000 0.000) 0.697 4.174 ( 0.697 0.000 0.000) 0.697 4.195 ( -0.006 0.000 -0.000) 0.006 4.195 ( 0.006 0.000 0.000) 0.006 4.313 ( -2.810 0.000 0.000) 2.810 4.313 ( 2.810 0.000 0.000) 2.810 4.327 ( -1.003 0.000 0.000) 1.003 4.327 ( 1.003 0.000 0.000) 1.003 4.357 ( -1.015 0.000 -0.000) 1.015 4.357 ( 1.015 0.000 0.000) 1.015 4.462 ( -3.365 0.000 0.000) 3.365 4.462 ( 3.365 0.000 0.000) 3.365 4.506 ( -4.283 0.000 0.000) 4.283 4.506 ( 4.283 0.000 0.000) 4.283 4.555 ( -1.535 0.000 0.000) 1.535 4.555 ( 1.535 0.000 0.000) 1.535 4.599 ( -1.360 0.000 0.000) 1.360 4.599 ( 1.360 0.000 0.000) 1.360 4.669 ( -3.206 0.000 0.000) 3.206 4.669 ( 3.206 0.000 0.000) 3.206 4.715 ( -1.787 0.000 0.000) 1.787 4.715 ( 1.787 0.000 0.000) 1.787 4.808 ( -6.399 0.000 0.000) 6.399 4.808 ( 6.399 0.000 0.000) 6.399 4.967 ( -3.379 0.000 0.000) 3.379 4.967 ( 3.379 0.000 0.000) 3.379 5.023 ( -2.058 0.000 0.000) 2.058 5.023 ( 2.058 0.000 0.000) 2.058 5.103 ( -2.024 0.000 0.000) 2.024 5.103 ( 2.024 0.000 0.000) 2.024 5.132 ( -1.628 0.000 -0.000) 1.628 5.132 ( 1.628 0.000 0.000) 1.628 5.190 ( -0.146 0.000 0.000) 0.146 5.190 ( 0.146 0.000 0.000) 0.146 5.274 ( -4.422 0.000 0.000) 4.422 5.274 ( 4.422 0.000 0.000) 4.422 5.342 ( -2.578 0.000 0.000) 2.578 5.342 ( 2.578 0.000 0.000) 2.578 5.379 ( -3.579 0.000 0.000) 3.579 5.379 ( 3.579 0.000 0.000) 3.579 5.450 ( -1.035 0.000 0.000) 1.035 5.450 ( 1.035 0.000 0.000) 1.035 5.518 ( -1.929 0.000 0.000) 1.929 5.518 ( 1.929 0.000 0.000) 1.929 5.548 ( -1.477 0.000 0.000) 1.477 5.548 ( 1.477 0.000 0.000) 1.477 5.659 ( -1.536 0.000 -0.000) 1.536 5.659 ( 1.536 0.000 0.000) 1.536 5.742 ( -1.882 0.000 0.000) 1.882 5.742 ( 1.882 0.000 0.000) 1.882 5.786 ( -0.021 0.000 0.000) 0.021 5.786 ( 0.021 0.000 0.000) 0.021 5.812 ( -0.573 0.000 0.000) 0.573 5.812 ( 0.573 0.000 0.000) 0.573 5.903 ( -2.014 0.000 0.000) 2.014 5.903 ( 2.014 0.000 0.000) 2.014 5.959 ( -0.720 0.000 0.000) 0.720 5.959 ( 0.720 0.000 0.000) 0.720 5.974 ( -1.231 0.000 0.000) 1.231 5.974 ( 1.231 0.000 0.000) 1.231 6.008 ( -0.191 0.000 0.000) 0.191 6.008 ( 0.191 0.000 0.000) 0.191 6.029 ( -2.433 0.000 0.000) 2.433 6.029 ( 2.433 0.000 0.000) 2.433 6.088 ( -1.601 0.000 0.000) 1.601 6.088 ( 1.601 0.000 0.000) 1.601 6.124 ( -0.902 0.000 0.000) 0.902 6.124 ( 0.902 0.000 0.000) 0.902 6.249 ( -0.291 0.000 0.000) 0.291 6.249 ( 0.291 0.000 0.000) 0.291 6.297 ( -2.755 0.000 0.000) 2.755 6.297 ( 2.755 0.000 0.000) 2.755 6.352 ( -0.294 0.000 0.000) 0.294 6.352 ( 0.294 0.000 0.000) 0.294 6.417 ( -0.948 0.000 0.000) 0.948 6.417 ( 0.948 0.000 0.000) 0.948 6.673 ( -0.216 0.000 0.000) 0.216 6.673 ( 0.216 0.000 0.000) 0.216 6.735 ( -0.234 0.000 0.000) 0.234 6.735 ( 0.234 0.000 0.000) 0.234 6.755 ( -0.962 0.000 0.000) 0.962 6.755 ( 0.962 0.000 0.000) 0.962 6.771 ( -0.786 0.000 0.000) 0.786 6.771 ( 0.786 0.000 0.000) 0.786 12.442 ( -0.070 0.000 0.000) 0.070 12.442 ( 0.070 0.000 0.000) 0.070 12.447 ( -0.490 0.000 0.000) 0.490 12.447 ( 0.490 0.000 0.000) 0.490 12.457 ( -0.366 0.000 0.000) 0.366 12.457 ( 0.366 0.000 0.000) 0.366 12.473 ( -0.053 0.000 0.000) 0.053 12.473 ( 0.053 0.000 0.000) 0.053 14.274 ( -1.057 0.000 0.000) 1.057 14.274 ( 1.057 0.000 0.000) 1.057 14.340 ( -1.626 0.000 0.000) 1.626 14.340 ( 1.626 0.000 0.000) 1.626 14.384 ( -1.925 0.000 0.000) 1.925 14.384 ( 1.925 0.000 0.000) 1.925 14.394 ( -0.521 0.000 -0.000) 0.521 14.394 ( 0.521 0.000 0.000) 0.521 14.428 ( -0.198 0.000 0.000) 0.198 14.428 ( 0.198 0.000 0.000) 0.198 14.480 ( -1.859 0.000 0.000) 1.859 14.480 ( 1.859 0.000 0.000) 1.859 14.577 ( -0.279 0.000 0.000) 0.279 14.577 ( 0.279 0.000 0.000) 0.279 14.627 ( -1.327 0.000 0.000) 1.327 14.627 ( 1.327 0.000 0.000) 1.327 15.048 ( -0.929 0.000 0.000) 0.929 15.048 ( 0.929 0.000 0.000) 0.929 15.063 ( -1.087 0.000 0.000) 1.087 15.063 ( 1.087 0.000 0.000) 1.087 15.275 ( -0.032 0.000 0.000) 0.032 15.275 ( 0.032 0.000 0.000) 0.032 15.332 ( -0.100 0.000 0.000) 0.100 15.332 ( 0.100 0.000 0.000) 0.100 ======================= Grid point 87 (22/24) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 0.595 0.595 -5.172) 5.240 1.357 ( 0.595 0.595 5.172) 5.240 1.463 ( 2.616 2.616 -5.761) 6.847 1.463 ( 2.616 2.616 5.761) 6.847 1.555 ( 0.306 0.306 -5.485) 5.502 1.555 ( 0.306 0.306 5.485) 5.502 1.645 ( -1.050 -1.050 -2.795) 3.165 1.645 ( -1.050 -1.050 2.795) 3.165 1.773 ( 1.187 1.187 -3.230) 3.641 1.773 ( 1.187 1.187 3.230) 3.641 1.846 ( -0.961 -0.961 -3.997) 4.222 1.846 ( -0.961 -0.961 3.997) 4.222 1.867 ( 1.791 1.791 -0.029) 2.534 1.867 ( 1.791 1.791 0.029) 2.534 1.961 ( 2.070 2.070 -0.064) 2.928 1.961 ( 2.070 2.070 0.064) 2.928 2.011 ( 1.885 1.885 -1.385) 3.003 2.011 ( 1.885 1.885 1.385) 3.003 2.099 ( -0.346 -0.346 -0.968) 1.085 2.099 ( -0.346 -0.346 0.968) 1.085 2.187 ( -0.804 -0.804 -3.361) 3.548 2.187 ( -0.804 -0.804 3.361) 3.548 2.205 ( -1.375 -1.375 -1.268) 2.321 2.205 ( -1.375 -1.375 1.268) 2.321 2.295 ( -2.598 -2.598 -1.156) 3.851 2.295 ( -2.598 -2.598 1.156) 3.851 2.333 ( -0.528 -0.528 -1.648) 1.809 2.333 ( -0.528 -0.528 1.648) 1.809 2.412 ( -0.149 -0.149 -0.284) 0.354 2.412 ( -0.149 -0.149 0.284) 0.354 2.453 ( -2.404 -2.404 -5.449) 6.423 2.453 ( -2.404 -2.404 5.449) 6.423 2.513 ( 0.018 0.018 -2.795) 2.795 2.513 ( 0.018 0.018 2.795) 2.795 2.630 ( 2.634 2.634 -2.327) 4.393 2.630 ( 2.634 2.634 2.327) 4.393 2.673 ( 1.571 1.571 -2.231) 3.149 2.673 ( 1.571 1.571 2.231) 3.149 2.778 ( -0.347 -0.347 -3.417) 3.452 2.778 ( -0.347 -0.347 3.417) 3.452 2.846 ( 0.096 0.096 -3.618) 3.620 2.846 ( 0.096 0.096 3.618) 3.620 2.855 ( -0.725 -0.725 -1.674) 1.963 2.855 ( -0.725 -0.725 1.674) 1.963 2.945 ( -1.751 -1.751 -0.678) 2.567 2.945 ( -1.751 -1.751 0.678) 2.567 3.001 ( 0.074 0.074 -0.359) 0.374 3.001 ( 0.074 0.074 0.359) 0.374 3.082 ( 1.103 1.103 -3.185) 3.547 3.082 ( 1.103 1.103 3.185) 3.547 3.155 ( -0.632 -0.632 -0.996) 1.338 3.155 ( -0.632 -0.632 0.996) 1.338 3.199 ( -1.078 -1.078 -0.148) 1.532 3.199 ( -1.078 -1.078 0.148) 1.532 3.244 ( 0.338 0.338 -0.234) 0.532 3.244 ( 0.338 0.338 0.234) 0.532 3.268 ( 0.102 0.102 -0.438) 0.461 3.268 ( 0.102 0.102 0.438) 0.461 3.315 ( -1.656 -1.656 -2.465) 3.400 3.315 ( -1.656 -1.656 2.465) 3.400 3.421 ( 0.524 0.524 -0.392) 0.839 3.421 ( 0.524 0.524 0.392) 0.839 3.469 ( 0.337 0.337 -0.331) 0.580 3.469 ( 0.337 0.337 0.331) 0.580 3.525 ( 0.015 0.015 -0.192) 0.193 3.525 ( 0.015 0.015 0.192) 0.193 3.678 ( -1.661 -1.661 -1.144) 2.613 3.678 ( -1.661 -1.661 1.144) 2.613 3.716 ( 1.212 1.212 -0.344) 1.748 3.716 ( 1.212 1.212 0.344) 1.748 3.808 ( 0.185 0.185 -0.969) 1.004 3.808 ( 0.185 0.185 0.969) 1.004 3.918 ( -2.510 -2.510 -3.631) 5.078 3.918 ( -2.510 -2.510 3.631) 5.078 4.076 ( 0.997 0.997 -2.169) 2.587 4.076 ( 0.997 0.997 2.169) 2.587 4.150 ( 0.869 0.869 -3.905) 4.094 4.150 ( 0.869 0.869 3.905) 4.094 4.212 ( -2.015 -2.015 -4.071) 4.969 4.212 ( -2.015 -2.015 4.071) 4.969 4.263 ( -2.237 -2.237 -0.860) 3.279 4.263 ( -2.237 -2.237 0.860) 3.279 4.329 ( 0.244 0.244 -0.918) 0.981 4.329 ( 0.244 0.244 0.918) 0.981 4.385 ( 2.437 2.437 -0.548) 3.490 4.385 ( 2.437 2.437 0.548) 3.490 4.467 ( -1.794 -1.794 -0.092) 2.539 4.467 ( -1.794 -1.794 0.092) 2.539 4.513 ( -1.567 -1.567 -1.108) 2.478 4.513 ( -1.567 -1.567 1.108) 2.478 4.561 ( 1.616 1.616 -0.275) 2.302 4.561 ( 1.616 1.616 0.275) 2.302 4.600 ( 0.971 0.971 -0.967) 1.679 4.600 ( 0.971 0.971 0.967) 1.679 4.675 ( 1.541 1.541 -1.534) 2.665 4.675 ( 1.541 1.541 1.534) 2.665 4.784 ( 0.314 0.314 -3.033) 3.066 4.784 ( 0.314 0.314 3.033) 3.066 4.820 ( 0.258 0.258 -0.263) 0.450 4.820 ( 0.258 0.258 0.263) 0.450 4.929 ( -2.259 -2.259 -0.645) 3.259 4.929 ( -2.259 -2.259 0.645) 3.259 5.005 ( -0.141 -0.141 -2.034) 2.044 5.005 ( -0.141 -0.141 2.034) 2.044 5.084 ( -0.884 -0.884 -0.894) 1.537 5.084 ( -0.884 -0.884 0.894) 1.537 5.122 ( 0.646 0.646 -3.387) 3.508 5.122 ( 0.646 0.646 3.387) 3.508 5.191 ( 0.752 0.752 -1.250) 1.641 5.191 ( 0.752 0.752 1.250) 1.641 5.226 ( 1.432 1.432 -3.863) 4.362 5.226 ( 1.432 1.432 3.863) 4.362 5.349 ( 1.339 1.339 -0.752) 2.037 5.349 ( 1.339 1.339 0.752) 2.037 5.397 ( -2.188 -2.188 -0.024) 3.095 5.397 ( -2.188 -2.188 0.024) 3.095 5.464 ( -1.106 -1.106 -0.747) 1.733 5.464 ( -1.106 -1.106 0.747) 1.733 5.486 ( -0.254 -0.254 -1.156) 1.210 5.486 ( -0.254 -0.254 1.156) 1.210 5.570 ( 2.764 2.764 -0.318) 3.922 5.570 ( 2.764 2.764 0.318) 3.922 5.672 ( 0.294 0.294 -0.017) 0.416 5.672 ( 0.294 0.294 0.017) 0.416 5.727 ( 2.230 2.230 -0.982) 3.303 5.727 ( 2.230 2.230 0.982) 3.303 5.786 ( 0.720 0.720 -0.147) 1.029 5.786 ( 0.720 0.720 0.147) 1.029 5.809 ( 0.962 0.962 -0.951) 1.660 5.809 ( 0.962 0.962 0.951) 1.660 5.927 ( -0.056 -0.056 -0.914) 0.917 5.927 ( -0.056 -0.056 0.914) 0.917 5.942 ( 0.389 0.389 -0.101) 0.560 5.942 ( 0.389 0.389 0.101) 0.560 5.974 ( -0.517 -0.517 -0.002) 0.731 5.974 ( -0.517 -0.517 0.002) 0.731 6.005 ( 0.878 0.878 -1.265) 1.772 6.005 ( 0.878 0.878 1.265) 1.772 6.060 ( -0.083 -0.083 -1.427) 1.432 6.060 ( -0.083 -0.083 1.427) 1.432 6.070 ( -0.057 -0.057 -0.930) 0.934 6.070 ( -0.057 -0.057 0.930) 0.934 6.113 ( -0.723 -0.723 -0.240) 1.050 6.113 ( -0.723 -0.723 0.240) 1.050 6.240 ( 1.206 1.206 -1.102) 2.030 6.240 ( 1.206 1.206 1.102) 2.030 6.295 ( -1.836 -1.836 -0.000) 2.597 6.295 ( -1.836 -1.836 0.000) 2.597 6.378 ( -0.704 -0.704 -0.338) 1.051 6.378 ( -0.704 -0.704 0.338) 1.051 6.424 ( -0.913 -0.913 -1.336) 1.858 6.424 ( -0.913 -0.913 1.336) 1.858 6.664 ( 0.031 0.031 -1.630) 1.631 6.664 ( 0.031 0.031 1.630) 1.631 6.737 ( 0.058 0.058 -0.060) 0.102 6.737 ( 0.058 0.058 0.060) 0.102 6.750 ( 0.369 0.369 -1.283) 1.385 6.750 ( 0.369 0.369 1.283) 1.385 6.771 ( -0.695 -0.695 -1.727) 1.987 6.771 ( -0.695 -0.695 1.727) 1.987 12.441 ( 0.128 0.128 -0.429) 0.465 12.441 ( 0.128 0.128 0.429) 0.465 12.447 ( 0.075 0.075 -0.429) 0.442 12.447 ( 0.075 0.075 0.429) 0.442 12.457 ( -0.226 -0.226 -0.305) 0.442 12.457 ( -0.226 -0.226 0.305) 0.442 12.473 ( 0.098 0.098 -0.714) 0.727 12.473 ( 0.098 0.098 0.714) 0.727 14.288 ( 0.715 0.715 -1.130) 1.517 14.288 ( 0.715 0.715 1.130) 1.517 14.325 ( -0.082 -0.082 -1.926) 1.930 14.325 ( -0.082 -0.082 1.926) 1.930 14.355 ( 0.288 0.288 -1.970) 2.011 14.355 ( 0.288 0.288 1.970) 2.011 14.394 ( 1.686 1.686 -0.255) 2.398 14.394 ( 1.686 1.686 0.255) 2.398 14.433 ( -1.471 -1.471 -1.200) 2.402 14.433 ( -1.471 -1.471 1.200) 2.402 14.517 ( 0.909 0.909 -1.689) 2.123 14.517 ( 0.909 0.909 1.689) 2.123 14.556 ( -0.209 -0.209 -0.170) 0.341 14.556 ( -0.209 -0.209 0.170) 0.341 14.639 ( -1.379 -1.379 -0.702) 2.073 14.639 ( -1.379 -1.379 0.702) 2.073 15.043 ( 0.002 0.002 -0.190) 0.190 15.043 ( 0.002 0.002 0.190) 0.190 15.071 ( -0.805 -0.805 -0.667) 1.319 15.071 ( -0.805 -0.805 0.667) 1.319 15.268 ( -0.061 -0.061 -1.821) 1.823 15.268 ( -0.061 -0.061 1.821) 1.823 15.334 ( -0.025 -0.025 -0.663) 0.664 15.334 ( -0.025 -0.025 0.663) 0.664 ======================= Grid point 89 (23/24) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -1.383 1.203 0.000) 1.833 1.362 ( 1.383 1.203 0.000) 1.833 1.478 ( -2.355 -3.934 0.000) 4.586 1.478 ( 2.356 -3.934 0.000) 4.586 1.569 ( -2.360 6.519 0.000) 6.933 1.569 ( 2.360 6.519 -0.000) 6.933 1.670 ( -7.016 3.390 0.000) 7.792 1.670 ( 7.016 3.390 0.000) 7.792 1.740 ( -5.357 -0.898 -0.000) 5.432 1.740 ( 5.357 -0.898 0.000) 5.432 1.837 ( -2.040 -3.418 0.000) 3.981 1.837 ( 2.040 -3.418 -0.000) 3.981 1.920 ( -0.519 3.827 0.000) 3.862 1.920 ( 0.519 3.827 0.000) 3.862 1.986 ( -3.493 0.419 0.000) 3.518 1.986 ( 3.493 0.419 0.000) 3.518 2.013 ( -4.404 3.255 0.000) 5.477 2.013 ( 4.404 3.255 -0.000) 5.477 2.083 ( -6.533 -1.946 0.000) 6.817 2.083 ( 6.533 -1.946 0.000) 6.817 2.165 ( -3.290 -1.166 0.000) 3.490 2.165 ( 3.290 -1.166 0.000) 3.490 2.227 ( -3.254 -1.298 0.000) 3.503 2.227 ( 3.254 -1.298 0.000) 3.503 2.264 ( -3.838 -3.974 0.000) 5.525 2.264 ( 3.838 -3.974 0.000) 5.525 2.337 ( -1.003 2.247 0.000) 2.461 2.337 ( 1.003 2.247 0.000) 2.461 2.385 ( -1.531 -1.730 0.000) 2.310 2.385 ( 1.531 -1.730 0.000) 2.310 2.429 ( -2.728 -3.694 0.000) 4.592 2.429 ( 2.728 -3.694 0.000) 4.592 2.527 ( -2.829 0.507 0.000) 2.874 2.527 ( 2.829 0.507 0.000) 2.874 2.647 ( -2.402 2.769 0.000) 3.666 2.647 ( 2.402 2.769 0.000) 3.666 2.707 ( -2.553 1.446 0.000) 2.934 2.707 ( 2.553 1.446 0.000) 2.934 2.765 ( -1.944 -2.164 0.000) 2.909 2.765 ( 1.944 -2.164 0.000) 2.909 2.798 ( -1.894 -0.509 0.000) 1.962 2.798 ( 1.894 -0.509 0.000) 1.962 2.867 ( -2.111 -1.847 -0.000) 2.805 2.867 ( 2.111 -1.847 0.000) 2.805 2.938 ( -2.615 1.908 0.000) 3.237 2.938 ( 2.615 1.908 0.000) 3.237 3.027 ( -4.101 2.986 0.000) 5.073 3.027 ( 4.101 2.986 0.000) 5.073 3.082 ( -3.589 -1.073 0.000) 3.746 3.082 ( 3.589 -1.073 0.000) 3.746 3.156 ( -2.035 -1.577 0.000) 2.574 3.156 ( 2.035 -1.577 0.000) 2.574 3.190 ( -2.145 1.300 0.000) 2.508 3.190 ( 2.145 1.300 0.000) 2.508 3.226 ( -0.521 -0.418 0.000) 0.668 3.226 ( 0.521 -0.418 0.000) 0.668 3.271 ( -1.035 -0.294 0.000) 1.076 3.271 ( 1.035 -0.294 0.000) 1.076 3.299 ( -1.183 -1.822 0.000) 2.172 3.299 ( 1.183 -1.822 0.000) 2.172 3.430 ( -0.180 2.248 0.000) 2.256 3.430 ( 0.180 2.248 0.000) 2.256 3.468 ( -1.662 0.741 0.000) 1.820 3.468 ( 1.662 0.741 0.000) 1.820 3.525 ( -0.837 -1.537 0.000) 1.750 3.525 ( 0.837 -1.537 0.000) 1.750 3.661 ( -0.632 -3.048 0.000) 3.113 3.661 ( 0.632 -3.048 0.000) 3.113 3.745 ( -1.707 2.742 0.000) 3.229 3.745 ( 1.707 2.742 0.000) 3.229 3.794 ( -1.462 0.593 0.000) 1.578 3.794 ( 1.462 0.593 0.000) 1.578 3.889 ( -0.213 -3.938 0.000) 3.944 3.889 ( 0.213 -3.938 0.000) 3.944 4.091 ( -0.739 2.567 0.000) 2.671 4.091 ( 0.739 2.567 0.000) 2.671 4.165 ( -1.704 -0.163 0.000) 1.712 4.165 ( 1.704 -0.163 0.000) 1.712 4.186 ( -0.868 -0.848 0.000) 1.213 4.186 ( 0.868 -0.848 -0.000) 1.213 4.241 ( -1.598 -4.304 0.000) 4.591 4.241 ( 1.598 -4.304 0.000) 4.591 4.324 ( -0.374 -0.213 0.000) 0.430 4.324 ( 0.374 -0.213 0.000) 0.430 4.403 ( -1.484 2.193 0.000) 2.648 4.403 ( 1.484 2.193 0.000) 2.648 4.459 ( -0.837 -3.690 0.000) 3.784 4.459 ( 0.837 -3.690 0.000) 3.784 4.499 ( -1.255 1.582 0.000) 2.019 4.499 ( 1.255 1.582 0.000) 2.019 4.569 ( -1.282 2.226 0.000) 2.569 4.569 ( 1.282 2.226 0.000) 2.569 4.631 ( -3.836 3.288 0.000) 5.052 4.631 ( 3.836 3.288 0.000) 5.052 4.688 ( -3.714 0.317 0.000) 3.728 4.688 ( 3.714 0.317 0.000) 3.728 4.766 ( -1.917 4.561 0.000) 4.948 4.766 ( 1.917 4.561 0.000) 4.948 4.808 ( -1.646 1.478 0.000) 2.212 4.808 ( 1.646 1.478 -0.000) 2.212 4.946 ( -2.746 -2.858 0.000) 3.964 4.946 ( 2.746 -2.858 0.000) 3.964 4.984 ( -3.946 -3.648 0.000) 5.374 4.984 ( 3.946 -3.648 0.000) 5.374 5.075 ( -1.846 -0.762 0.000) 1.996 5.075 ( 1.846 -0.762 0.000) 1.996 5.134 ( -1.101 -0.779 0.000) 1.348 5.134 ( 1.101 -0.779 0.000) 1.348 5.205 ( -1.857 0.035 0.000) 1.857 5.205 ( 1.857 0.035 0.000) 1.857 5.241 ( -2.271 -3.089 0.000) 3.834 5.241 ( 2.271 -3.089 0.000) 3.834 5.347 ( -0.222 1.357 0.000) 1.375 5.347 ( 0.222 1.357 0.000) 1.375 5.381 ( -2.876 1.003 0.000) 3.046 5.381 ( 2.876 1.003 0.000) 3.046 5.452 ( -1.898 -0.290 0.000) 1.920 5.452 ( 1.898 -0.290 0.000) 1.920 5.481 ( -1.004 -2.235 0.000) 2.450 5.481 ( 1.004 -2.235 0.000) 2.450 5.609 ( -0.879 3.704 0.000) 3.807 5.609 ( 0.879 3.704 0.000) 3.807 5.667 ( -0.941 0.903 0.000) 1.304 5.667 ( 0.941 0.903 0.000) 1.304 5.765 ( -1.046 1.739 0.000) 2.029 5.765 ( 1.046 1.739 0.000) 2.029 5.783 ( -0.607 0.123 0.000) 0.619 5.783 ( 0.607 0.123 0.000) 0.619 5.822 ( -0.330 0.368 0.000) 0.494 5.822 ( 0.330 0.368 0.000) 0.494 5.920 ( -1.248 1.692 0.000) 2.102 5.920 ( 1.248 1.692 0.000) 2.102 5.959 ( -1.412 0.237 0.000) 1.432 5.959 ( 1.412 0.238 0.000) 1.432 5.973 ( -0.914 0.543 0.000) 1.064 5.973 ( 0.914 0.543 -0.000) 1.064 6.019 ( -1.377 0.184 0.000) 1.389 6.019 ( 1.377 0.184 0.000) 1.389 6.038 ( -1.363 0.869 0.000) 1.616 6.038 ( 1.363 0.869 0.000) 1.616 6.078 ( -0.705 -0.515 0.000) 0.873 6.078 ( 0.705 -0.515 0.000) 0.873 6.109 ( -0.393 -1.584 0.000) 1.632 6.109 ( 0.393 -1.584 0.000) 1.632 6.233 ( -0.891 -2.504 0.000) 2.658 6.233 ( 0.891 -2.504 0.000) 2.658 6.289 ( -1.493 0.413 0.000) 1.549 6.289 ( 1.493 0.413 0.000) 1.549 6.375 ( -2.157 1.791 0.000) 2.804 6.375 ( 2.157 1.791 0.000) 2.804 6.408 ( -1.611 -0.872 0.000) 1.832 6.408 ( 1.611 -0.872 0.000) 1.832 6.666 ( -0.140 -0.565 0.000) 0.582 6.666 ( 0.140 -0.565 0.000) 0.582 6.737 ( -0.089 -0.236 0.000) 0.253 6.737 ( 0.089 -0.236 0.000) 0.253 6.753 ( -0.512 0.149 0.000) 0.533 6.753 ( 0.512 0.149 0.000) 0.533 6.764 ( -0.467 -0.572 -0.000) 0.739 6.764 ( 0.467 -0.572 0.000) 0.739 12.444 ( -0.146 0.199 0.000) 0.247 12.444 ( 0.146 0.199 0.000) 0.247 12.447 ( -0.362 0.013 -0.000) 0.362 12.447 ( 0.362 0.013 0.000) 0.362 12.454 ( -0.209 -0.239 0.000) 0.317 12.454 ( 0.209 -0.239 0.000) 0.317 12.474 ( -0.015 0.091 0.000) 0.093 12.474 ( 0.015 0.091 -0.000) 0.093 14.293 ( -0.977 1.858 0.000) 2.099 14.293 ( 0.977 1.858 0.000) 2.099 14.332 ( -2.127 -0.502 0.000) 2.185 14.332 ( 2.127 -0.502 -0.000) 2.185 14.358 ( -1.044 -1.560 -0.000) 1.878 14.358 ( 1.044 -1.560 0.000) 1.878 14.403 ( -0.574 -1.766 0.000) 1.857 14.403 ( 0.574 -1.766 0.000) 1.857 14.430 ( -1.057 1.984 0.000) 2.248 14.430 ( 1.057 1.984 0.000) 2.248 14.512 ( -2.089 2.742 0.000) 3.447 14.512 ( 2.089 2.742 0.000) 3.447 14.568 ( -1.176 -1.134 0.000) 1.634 14.568 ( 1.176 -1.134 0.000) 1.634 14.617 ( -0.593 -0.909 0.000) 1.086 14.617 ( 0.593 -0.909 0.000) 1.086 15.048 ( -0.724 0.063 -0.000) 0.726 15.048 ( 0.724 0.063 0.000) 0.726 15.057 ( -0.807 -0.605 0.000) 1.009 15.057 ( 0.807 -0.605 0.000) 1.009 15.267 ( -0.034 -0.707 0.000) 0.708 15.267 ( 0.034 -0.707 0.000) 0.708 15.334 ( -0.030 0.146 0.000) 0.149 15.334 ( 0.030 0.146 0.000) 0.149 ======================= Grid point 103 (24/24) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 0.000 -0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 -9.574) 9.574 1.679 ( 0.000 0.000 -9.574) 9.574 1.679 ( -0.000 -0.000 9.574) 9.574 1.679 ( 0.000 0.000 9.574) 9.574 1.761 ( 0.000 0.000 -0.002) 0.002 1.761 ( -0.000 -0.000 -0.000) 0.000 1.767 ( -0.000 -0.000 0.000) 0.000 1.767 ( -0.000 -0.000 0.002) 0.002 1.979 ( -0.000 -0.000 -2.731) 2.731 1.979 ( 0.000 0.000 -2.731) 2.731 1.979 ( -0.000 -0.000 2.731) 2.731 1.979 ( 0.000 0.000 2.731) 2.731 2.032 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.085 ( -0.000 -0.000 -0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.177 ( -0.000 -0.000 0.000) 0.000 2.177 ( -0.000 -0.000 0.000) 0.000 2.195 ( 0.000 0.000 -2.336) 2.336 2.195 ( 0.000 0.000 -2.336) 2.336 2.195 ( -0.000 -0.000 2.336) 2.336 2.195 ( 0.000 0.000 2.336) 2.336 2.334 ( -0.000 -0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 -0.604) 0.604 2.400 ( 0.000 0.000 -0.604) 0.604 2.400 ( 0.000 0.000 0.604) 0.604 2.400 ( 0.000 0.000 0.604) 0.604 2.511 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.703 ( -0.000 -0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.719 ( -0.000 -0.000 -0.697) 0.697 2.719 ( 0.000 0.000 -0.697) 0.697 2.719 ( -0.000 -0.000 0.697) 0.697 2.719 ( 0.000 0.000 0.697) 0.697 2.767 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.994 ( -0.000 -0.000 -0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 3.064 ( -0.000 -0.000 -5.764) 5.764 3.064 ( 0.000 0.000 -5.764) 5.764 3.064 ( 0.000 0.000 5.764) 5.764 3.064 ( 0.000 0.000 5.764) 5.764 3.123 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.213 ( -0.000 -0.000 -4.665) 4.665 3.213 ( 0.000 0.000 -4.665) 4.665 3.213 ( -0.000 -0.000 4.665) 4.665 3.213 ( 0.000 0.000 4.665) 4.665 3.267 ( 0.000 0.000 -0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.274 ( 0.000 0.000 -0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 -0.325) 0.325 3.468 ( 0.000 0.000 -0.325) 0.325 3.468 ( 0.000 0.000 0.325) 0.325 3.468 ( 0.000 0.000 0.325) 0.325 3.509 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.804 ( -0.000 -0.000 -0.842) 0.842 3.804 ( 0.000 0.000 -0.842) 0.842 3.804 ( -0.000 -0.000 0.842) 0.842 3.804 ( 0.000 0.000 0.842) 0.842 3.814 ( -0.000 -0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 4.124 ( -0.000 -0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 -0.179) 0.179 4.170 ( 0.000 0.000 -0.179) 0.179 4.170 ( 0.000 0.000 0.179) 0.179 4.170 ( 0.000 0.000 0.179) 0.179 4.197 ( -0.000 -0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 -0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.415 ( -0.000 -0.000 -1.085) 1.085 4.415 ( 0.000 0.000 -1.085) 1.085 4.415 ( 0.000 0.000 1.085) 1.085 4.415 ( 0.000 0.000 1.085) 1.085 4.534 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 -1.581) 1.581 4.673 ( 0.000 0.000 -1.581) 1.581 4.673 ( 0.000 0.000 1.581) 1.581 4.673 ( 0.000 0.000 1.581) 1.581 4.870 ( -0.000 -0.000 -5.843) 5.843 4.870 ( 0.000 0.000 -5.843) 5.843 4.870 ( -0.000 -0.000 5.843) 5.843 4.870 ( 0.000 0.000 5.843) 5.843 4.876 ( -0.000 -0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 4.892 ( -0.000 -0.000 -0.000) 0.000 4.892 ( -0.000 -0.000 -0.000) 0.000 5.080 ( 0.000 0.000 -0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.194 ( -0.000 -0.000 -4.023) 4.023 5.194 ( 0.000 0.000 -4.023) 4.023 5.194 ( -0.000 -0.000 4.023) 4.023 5.194 ( 0.000 0.000 4.023) 4.023 5.396 ( 0.000 0.000 -1.538) 1.538 5.396 ( 0.000 0.000 -1.538) 1.538 5.396 ( -0.000 -0.000 1.538) 1.538 5.396 ( 0.000 0.000 1.538) 1.538 5.426 ( -0.000 -0.000 -0.000) 0.000 5.426 ( -0.000 -0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.454 ( -0.000 -0.000 0.000) 0.000 5.650 ( 0.000 0.000 -0.000) 0.000 5.650 ( 0.000 0.000 -0.000) 0.000 5.678 ( 0.000 0.000 0.000) 0.000 5.678 ( 0.000 0.000 0.000) 0.000 5.788 ( -0.000 -0.000 -1.435) 1.435 5.788 ( 0.000 0.000 -1.435) 1.435 5.788 ( 0.000 0.000 1.435) 1.435 5.788 ( 0.000 0.000 1.435) 1.435 5.818 ( -0.000 -0.000 0.000) 0.000 5.818 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 5.975 ( 0.000 0.000 -0.104) 0.104 5.975 ( 0.000 0.000 -0.104) 0.104 5.975 ( -0.000 -0.000 0.104) 0.104 5.975 ( 0.000 0.000 0.104) 0.104 6.012 ( 0.000 0.000 -0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.084 ( -0.000 -0.000 -0.517) 0.517 6.084 ( 0.000 0.000 -0.517) 0.517 6.084 ( -0.000 -0.000 0.517) 0.517 6.084 ( 0.000 0.000 0.517) 0.517 6.189 ( -0.000 -0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.302 ( 0.000 0.000 0.000) 0.000 6.302 ( 0.000 0.000 0.000) 0.000 6.396 ( -0.000 -0.000 -1.136) 1.136 6.396 ( 0.000 0.000 -1.136) 1.136 6.396 ( 0.000 0.000 1.136) 1.136 6.396 ( 0.000 0.000 1.136) 1.136 6.659 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 6.731 ( 0.000 0.000 0.000) 0.000 6.731 ( 0.000 0.000 0.000) 0.000 6.757 ( -0.000 -0.000 -1.955) 1.955 6.757 ( 0.000 0.000 -1.955) 1.955 6.757 ( 0.000 0.000 1.955) 1.955 6.757 ( 0.000 0.000 1.955) 1.955 12.448 ( -0.000 -0.000 -0.389) 0.389 12.448 ( 0.000 0.000 -0.389) 0.389 12.448 ( -0.000 -0.000 0.389) 0.389 12.448 ( 0.000 0.000 0.389) 0.389 12.450 ( 0.000 0.000 0.000) 0.000 12.450 ( 0.000 0.000 0.000) 0.000 12.475 ( 0.000 0.000 -0.000) 0.000 12.475 ( 0.000 0.000 -0.000) 0.000 14.327 ( -0.000 -0.000 -2.909) 2.909 14.327 ( 0.000 0.000 -2.909) 2.909 14.327 ( 0.000 0.000 2.909) 2.909 14.327 ( 0.000 0.000 2.909) 2.909 14.338 ( 0.000 0.000 0.000) 0.000 14.338 ( 0.000 0.000 0.000) 0.000 14.368 ( -0.000 -0.000 0.000) 0.000 14.368 ( 0.000 0.000 0.000) 0.000 14.461 ( 0.000 0.000 0.000) 0.000 14.461 ( 0.000 0.000 0.000) 0.000 14.548 ( 0.000 0.000 -1.086) 1.086 14.548 ( 0.000 0.000 -1.086) 1.086 14.548 ( 0.000 0.000 1.086) 1.086 14.548 ( 0.000 0.000 1.086) 1.086 14.603 ( -0.000 -0.000 0.000) 0.000 14.603 ( 0.000 0.000 0.000) 0.000 15.049 ( 0.000 0.000 -0.951) 0.951 15.049 ( 0.000 0.000 -0.951) 0.951 15.049 ( 0.000 0.000 0.951) 0.951 15.049 ( 0.000 0.000 0.951) 0.951 15.259 ( 0.000 0.000 0.000) 0.000 15.259 ( 0.000 0.000 0.000) 0.000 15.335 ( 0.000 0.000 0.000) 0.000 15.335 ( 0.000 0.000 0.000) 0.000 =================== 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 3/18432 10.0 116.439 116.439 119.049 0.000 0.000 0.000 3/18432 20.0 12.605 12.605 15.035 0.000 0.000 0.000 3/18432 30.0 4.309 4.309 5.266 0.000 0.000 0.000 3/18432 40.0 2.271 2.271 2.781 0.000 0.000 0.000 3/18432 50.0 1.471 1.471 1.797 0.000 0.000 0.000 3/18432 60.0 1.071 1.071 1.303 0.000 0.000 0.000 3/18432 70.0 0.838 0.838 1.018 0.000 0.000 0.000 3/18432 80.0 0.689 0.689 0.835 0.000 0.000 0.000 3/18432 90.0 0.586 0.586 0.709 0.000 0.000 0.000 3/18432 100.0 0.510 0.510 0.618 0.000 0.000 0.000 3/18432 110.0 0.453 0.453 0.549 0.000 0.000 0.000 3/18432 120.0 0.408 0.408 0.496 0.000 0.000 0.000 3/18432 130.0 0.372 0.372 0.453 0.000 0.000 0.000 3/18432 140.0 0.341 0.341 0.418 0.000 0.000 0.000 3/18432 150.0 0.316 0.316 0.389 0.000 0.000 0.000 3/18432 160.0 0.295 0.295 0.365 0.000 0.000 0.000 3/18432 170.0 0.276 0.276 0.343 0.000 0.000 0.000 3/18432 180.0 0.260 0.260 0.325 0.000 0.000 0.000 3/18432 190.0 0.246 0.246 0.309 0.000 0.000 0.000 3/18432 200.0 0.233 0.233 0.295 0.000 0.000 0.000 3/18432 210.0 0.222 0.222 0.282 0.000 0.000 0.000 3/18432 220.0 0.212 0.212 0.270 0.000 0.000 0.000 3/18432 230.0 0.202 0.202 0.260 0.000 0.000 0.000 3/18432 240.0 0.194 0.194 0.250 0.000 0.000 0.000 3/18432 250.0 0.186 0.186 0.241 0.000 0.000 0.000 3/18432 260.0 0.179 0.179 0.233 0.000 0.000 0.000 3/18432 270.0 0.172 0.172 0.225 0.000 0.000 0.000 3/18432 280.0 0.166 0.166 0.218 0.000 0.000 0.000 3/18432 290.0 0.161 0.161 0.212 0.000 0.000 0.000 3/18432 300.0 0.155 0.155 0.205 0.000 0.000 0.000 3/18432 310.0 0.150 0.150 0.199 0.000 0.000 0.000 3/18432 320.0 0.146 0.146 0.194 0.000 0.000 0.000 3/18432 330.0 0.141 0.141 0.189 0.000 0.000 0.000 3/18432 340.0 0.137 0.137 0.184 0.000 0.000 0.000 3/18432 350.0 0.133 0.133 0.179 0.000 0.000 0.000 3/18432 360.0 0.130 0.130 0.175 0.000 0.000 0.000 3/18432 370.0 0.126 0.126 0.171 0.000 0.000 0.000 3/18432 380.0 0.123 0.123 0.167 0.000 0.000 0.000 3/18432 390.0 0.120 0.120 0.163 0.000 0.000 0.000 3/18432 400.0 0.117 0.117 0.159 0.000 0.000 0.000 3/18432 410.0 0.114 0.114 0.156 0.000 0.000 0.000 3/18432 420.0 0.112 0.112 0.152 0.000 0.000 0.000 3/18432 430.0 0.109 0.109 0.149 0.000 0.000 0.000 3/18432 440.0 0.107 0.107 0.146 0.000 0.000 0.000 3/18432 450.0 0.104 0.104 0.143 0.000 0.000 0.000 3/18432 460.0 0.102 0.102 0.140 0.000 0.000 0.000 3/18432 470.0 0.100 0.100 0.138 0.000 0.000 0.000 3/18432 480.0 0.098 0.098 0.135 0.000 0.000 0.000 3/18432 490.0 0.096 0.096 0.132 0.000 0.000 0.000 3/18432 500.0 0.094 0.094 0.130 0.000 0.000 0.000 3/18432 510.0 0.092 0.092 0.128 0.000 0.000 0.000 3/18432 520.0 0.090 0.090 0.125 0.000 0.000 0.000 3/18432 530.0 0.089 0.089 0.123 0.000 0.000 0.000 3/18432 540.0 0.087 0.087 0.121 0.000 0.000 0.000 3/18432 550.0 0.086 0.086 0.119 0.000 0.000 0.000 3/18432 560.0 0.084 0.084 0.117 0.000 0.000 0.000 3/18432 570.0 0.083 0.083 0.115 0.000 0.000 0.000 3/18432 580.0 0.081 0.081 0.113 0.000 0.000 0.000 3/18432 590.0 0.080 0.080 0.112 0.000 0.000 0.000 3/18432 600.0 0.079 0.079 0.110 0.000 0.000 0.000 3/18432 610.0 0.077 0.077 0.108 0.000 0.000 0.000 3/18432 620.0 0.076 0.076 0.107 0.000 0.000 0.000 3/18432 630.0 0.075 0.075 0.105 0.000 0.000 0.000 3/18432 640.0 0.074 0.074 0.104 0.000 0.000 0.000 3/18432 650.0 0.073 0.073 0.102 0.000 0.000 0.000 3/18432 660.0 0.072 0.072 0.101 0.000 0.000 0.000 3/18432 670.0 0.070 0.070 0.099 0.000 0.000 0.000 3/18432 680.0 0.069 0.069 0.098 0.000 0.000 0.000 3/18432 690.0 0.068 0.068 0.096 0.000 0.000 0.000 3/18432 700.0 0.067 0.067 0.095 0.000 0.000 0.000 3/18432 710.0 0.067 0.067 0.094 0.000 0.000 0.000 3/18432 720.0 0.066 0.066 0.093 0.000 0.000 0.000 3/18432 730.0 0.065 0.065 0.091 0.000 0.000 0.000 3/18432 740.0 0.064 0.064 0.090 0.000 0.000 0.000 3/18432 750.0 0.063 0.063 0.089 0.000 0.000 0.000 3/18432 760.0 0.062 0.062 0.088 0.000 0.000 0.000 3/18432 770.0 0.061 0.061 0.087 0.000 0.000 0.000 3/18432 780.0 0.061 0.061 0.086 0.000 0.000 0.000 3/18432 790.0 0.060 0.060 0.085 0.000 0.000 0.000 3/18432 800.0 0.059 0.059 0.084 0.000 0.000 0.000 3/18432 810.0 0.058 0.058 0.083 0.000 0.000 0.000 3/18432 820.0 0.058 0.058 0.082 0.000 0.000 0.000 3/18432 830.0 0.057 0.057 0.081 0.000 0.000 0.000 3/18432 840.0 0.056 0.056 0.080 0.000 0.000 0.000 3/18432 850.0 0.056 0.056 0.079 0.000 0.000 0.000 3/18432 860.0 0.055 0.055 0.078 0.000 0.000 0.000 3/18432 870.0 0.054 0.054 0.077 0.000 0.000 0.000 3/18432 880.0 0.054 0.054 0.077 0.000 0.000 0.000 3/18432 890.0 0.053 0.053 0.076 0.000 0.000 0.000 3/18432 900.0 0.053 0.053 0.075 0.000 0.000 0.000 3/18432 910.0 0.052 0.052 0.074 0.000 0.000 0.000 3/18432 920.0 0.052 0.052 0.073 0.000 0.000 0.000 3/18432 930.0 0.051 0.051 0.073 0.000 0.000 0.000 3/18432 940.0 0.050 0.050 0.072 0.000 0.000 0.000 3/18432 950.0 0.050 0.050 0.071 0.000 0.000 0.000 3/18432 960.0 0.049 0.049 0.070 0.000 0.000 0.000 3/18432 970.0 0.049 0.049 0.070 0.000 0.000 0.000 3/18432 980.0 0.048 0.048 0.069 0.000 0.000 0.000 3/18432 990.0 0.048 0.048 0.068 0.000 0.000 0.000 3/18432 1000.0 0.047 0.047 0.068 0.000 0.000 0.000 3/18432 Thermal conductivity related properties were written into "kappa-m446.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:01:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|