----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:05:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.986577380147406 0.000000000000000 0.000000000000000 b 0.000000000000000 3.929643019999999 0.000000000000000 c -2.603175331606021 0.000000000000000 17.064869144065938 Atomic positions (fractional): *1 S 0.61424439567886 0.25000000000000 0.96652005622265 32.065 2 S 0.38575560432114 0.75000000000000 0.03347994377735 32.065 *3 S 0.28789332428887 0.75000000000000 0.36990224805842 32.065 4 S 0.71210667571113 0.25000000000000 0.63009775194158 32.065 *5 S 0.99371907019819 0.75000000000000 0.73200989143744 32.065 6 S 0.00628092980181 0.25000000000000 0.26799010856256 32.065 *7 S 0.63293084257556 0.75000000000000 0.46781971552458 32.065 8 S 0.36706915742444 0.25000000000000 0.53218028447542 32.065 *9 S 0.63550358829157 0.25000000000000 0.28096368564766 32.065 10 S 0.36449641170843 0.75000000000000 0.71903631435234 32.065 *11 S 0.73366241194044 0.75000000000000 0.12620244560252 32.065 12 S 0.26633758805956 0.25000000000000 0.87379755439748 32.065 *13 S 0.95285696264417 0.25000000000000 0.92387996910150 32.065 14 S 0.04714303735583 0.75000000000000 0.07612003089850 32.065 *15 S 0.05392150772195 0.25000000000000 0.57522944306733 32.065 16 S 0.94607849227805 0.75000000000000 0.42477055693267 32.065 *17 S 0.67996735276191 0.75000000000000 0.81719680326815 32.065 18 S 0.32003264723809 0.25000000000000 0.18280319673185 32.065 *19 Er 0.12411881166087 0.25000000000000 0.43001846936206 167.259 20 Er 0.87588118833913 0.75000000000000 0.56998153063794 167.259 *21 Er 0.54946133200273 0.25000000000000 0.11514879916753 167.259 22 Er 0.45053866799727 0.75000000000000 0.88485120083247 167.259 *23 Er 0.18957256810504 0.25000000000000 0.02146475630668 167.259 24 Er 0.81042743189497 0.75000000000000 0.97853524369332 167.259 *25 Er 0.48479049292537 0.25000000000000 0.39853928085653 167.259 26 Er 0.51520950707463 0.75000000000000 0.60146071914347 167.259 *27 Er 0.16908307850852 0.75000000000000 0.21895533442185 167.259 28 Er 0.83091692149148 0.25000000000000 0.78104466557815 167.259 *29 Er 0.81150709008743 0.75000000000000 0.27918323174722 167.259 30 Er 0.18849290991258 0.25000000000000 0.72081676825277 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.986577380147406 0.000000000000000 0.000000000000000 b 0.000000000000000 3.929643019999999 0.000000000000000 c -2.603175331606021 0.000000000000000 17.064869144065938 Atomic positions (fractional): *1 S 0.61424439567886 0.25000000000000 0.96652005622265 32.065 > 1 2 S 0.38575560432114 0.75000000000000 0.03347994377735 32.065 > 2 *3 S 0.28789332428887 0.75000000000000 0.36990224805842 32.065 > 3 4 S 0.71210667571113 0.25000000000000 0.63009775194158 32.065 > 4 *5 S 0.99371907019819 0.75000000000000 0.73200989143744 32.065 > 5 6 S 0.00628092980181 0.25000000000000 0.26799010856256 32.065 > 6 *7 S 0.63293084257556 0.75000000000000 0.46781971552458 32.065 > 7 8 S 0.36706915742444 0.25000000000000 0.53218028447542 32.065 > 8 *9 S 0.63550358829157 0.25000000000000 0.28096368564766 32.065 > 9 10 S 0.36449641170843 0.75000000000000 0.71903631435234 32.065 > 10 *11 S 0.73366241194044 0.75000000000000 0.12620244560252 32.065 > 11 12 S 0.26633758805956 0.25000000000000 0.87379755439748 32.065 > 12 *13 S 0.95285696264417 0.25000000000000 0.92387996910150 32.065 > 13 14 S 0.04714303735583 0.75000000000000 0.07612003089850 32.065 > 14 *15 S 0.05392150772195 0.25000000000000 0.57522944306733 32.065 > 15 16 S 0.94607849227805 0.75000000000000 0.42477055693267 32.065 > 16 *17 S 0.67996735276191 0.75000000000000 0.81719680326815 32.065 > 17 18 S 0.32003264723809 0.25000000000000 0.18280319673185 32.065 > 18 *19 Er 0.12411881166087 0.25000000000000 0.43001846936206 167.259 > 19 20 Er 0.87588118833913 0.75000000000000 0.56998153063794 167.259 > 20 *21 Er 0.54946133200273 0.25000000000000 0.11514879916753 167.259 > 21 22 Er 0.45053866799727 0.75000000000000 0.88485120083247 167.259 > 22 *23 Er 0.18957256810504 0.25000000000000 0.02146475630668 167.259 > 23 24 Er 0.81042743189497 0.75000000000000 0.97853524369332 167.259 > 24 *25 Er 0.48479049292537 0.25000000000000 0.39853928085653 167.259 > 25 26 Er 0.51520950707463 0.75000000000000 0.60146071914347 167.259 > 26 *27 Er 0.16908307850852 0.75000000000000 0.21895533442185 167.259 > 27 28 Er 0.83091692149148 0.25000000000000 0.78104466557815 167.259 > 28 *29 Er 0.81150709008743 0.75000000000000 0.27918323174722 167.259 > 29 30 Er 0.18849290991258 0.25000000000000 0.72081676825277 167.259 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.986577380147406 0.000000000000000 0.000000000000000 b 0.000000000000000 11.788929059999997 0.000000000000000 c -2.603175331606021 0.000000000000000 17.064869144065938 Atomic positions (fractional): *1 S 0.61424439567886 0.08333333333333 0.96652005622265 32.065 > 1 2 S 0.61424439567886 0.41666666666667 0.96652005622265 32.065 > 1 3 S 0.61424439567886 0.75000000000000 0.96652005622265 32.065 > 1 4 S 0.38575560432114 0.25000000000000 0.03347994377735 32.065 > 2 5 S 0.38575560432114 0.58333333333333 0.03347994377735 32.065 > 2 6 S 0.38575560432114 0.91666666666667 0.03347994377735 32.065 > 2 *7 S 0.28789332428887 0.25000000000000 0.36990224805842 32.065 > 3 8 S 0.28789332428887 0.58333333333333 0.36990224805842 32.065 > 3 9 S 0.28789332428887 0.91666666666667 0.36990224805842 32.065 > 3 10 S 0.71210667571113 0.08333333333333 0.63009775194158 32.065 > 4 11 S 0.71210667571113 0.41666666666667 0.63009775194158 32.065 > 4 12 S 0.71210667571113 0.75000000000000 0.63009775194158 32.065 > 4 *13 S 0.99371907019819 0.25000000000000 0.73200989143744 32.065 > 5 14 S 0.99371907019819 0.58333333333333 0.73200989143744 32.065 > 5 15 S 0.99371907019819 0.91666666666667 0.73200989143744 32.065 > 5 16 S 0.00628092980181 0.08333333333333 0.26799010856256 32.065 > 6 17 S 0.00628092980181 0.41666666666667 0.26799010856256 32.065 > 6 18 S 0.00628092980181 0.75000000000000 0.26799010856256 32.065 > 6 *19 S 0.63293084257556 0.25000000000000 0.46781971552458 32.065 > 7 20 S 0.63293084257556 0.58333333333333 0.46781971552458 32.065 > 7 21 S 0.63293084257556 0.91666666666667 0.46781971552458 32.065 > 7 22 S 0.36706915742444 0.08333333333333 0.53218028447542 32.065 > 8 23 S 0.36706915742444 0.41666666666667 0.53218028447542 32.065 > 8 24 S 0.36706915742444 0.75000000000000 0.53218028447542 32.065 > 8 *25 S 0.63550358829157 0.08333333333333 0.28096368564766 32.065 > 9 26 S 0.63550358829157 0.41666666666667 0.28096368564766 32.065 > 9 27 S 0.63550358829157 0.75000000000000 0.28096368564766 32.065 > 9 28 S 0.36449641170843 0.25000000000000 0.71903631435234 32.065 > 10 29 S 0.36449641170843 0.58333333333333 0.71903631435234 32.065 > 10 30 S 0.36449641170843 0.91666666666667 0.71903631435234 32.065 > 10 *31 S 0.73366241194044 0.25000000000000 0.12620244560252 32.065 > 11 32 S 0.73366241194044 0.58333333333333 0.12620244560252 32.065 > 11 33 S 0.73366241194044 0.91666666666667 0.12620244560252 32.065 > 11 34 S 0.26633758805956 0.08333333333333 0.87379755439748 32.065 > 12 35 S 0.26633758805956 0.41666666666667 0.87379755439748 32.065 > 12 36 S 0.26633758805956 0.75000000000000 0.87379755439748 32.065 > 12 *37 S 0.95285696264417 0.08333333333333 0.92387996910150 32.065 > 13 38 S 0.95285696264417 0.41666666666667 0.92387996910150 32.065 > 13 39 S 0.95285696264417 0.75000000000000 0.92387996910150 32.065 > 13 40 S 0.04714303735583 0.25000000000000 0.07612003089850 32.065 > 14 41 S 0.04714303735583 0.58333333333333 0.07612003089850 32.065 > 14 42 S 0.04714303735583 0.91666666666667 0.07612003089850 32.065 > 14 *43 S 0.05392150772195 0.08333333333333 0.57522944306733 32.065 > 15 44 S 0.05392150772195 0.41666666666667 0.57522944306733 32.065 > 15 45 S 0.05392150772195 0.75000000000000 0.57522944306733 32.065 > 15 46 S 0.94607849227805 0.25000000000000 0.42477055693267 32.065 > 16 47 S 0.94607849227805 0.58333333333333 0.42477055693267 32.065 > 16 48 S 0.94607849227805 0.91666666666667 0.42477055693267 32.065 > 16 *49 S 0.67996735276191 0.25000000000000 0.81719680326815 32.065 > 17 50 S 0.67996735276191 0.58333333333333 0.81719680326815 32.065 > 17 51 S 0.67996735276191 0.91666666666667 0.81719680326815 32.065 > 17 52 S 0.32003264723809 0.08333333333333 0.18280319673185 32.065 > 18 53 S 0.32003264723809 0.41666666666667 0.18280319673185 32.065 > 18 54 S 0.32003264723809 0.75000000000000 0.18280319673185 32.065 > 18 *55 Er 0.12411881166087 0.08333333333333 0.43001846936206 167.259 > 19 56 Er 0.12411881166087 0.41666666666667 0.43001846936206 167.259 > 19 57 Er 0.12411881166087 0.75000000000000 0.43001846936206 167.259 > 19 58 Er 0.87588118833913 0.25000000000000 0.56998153063794 167.259 > 20 59 Er 0.87588118833913 0.58333333333333 0.56998153063794 167.259 > 20 60 Er 0.87588118833913 0.91666666666667 0.56998153063794 167.259 > 20 *61 Er 0.54946133200273 0.08333333333333 0.11514879916753 167.259 > 21 62 Er 0.54946133200273 0.41666666666667 0.11514879916753 167.259 > 21 63 Er 0.54946133200273 0.75000000000000 0.11514879916753 167.259 > 21 64 Er 0.45053866799727 0.25000000000000 0.88485120083247 167.259 > 22 65 Er 0.45053866799727 0.58333333333333 0.88485120083247 167.259 > 22 66 Er 0.45053866799727 0.91666666666667 0.88485120083247 167.259 > 22 *67 Er 0.18957256810504 0.08333333333333 0.02146475630668 167.259 > 23 68 Er 0.18957256810504 0.41666666666667 0.02146475630668 167.259 > 23 69 Er 0.18957256810504 0.75000000000000 0.02146475630668 167.259 > 23 70 Er 0.81042743189497 0.25000000000000 0.97853524369332 167.259 > 24 71 Er 0.81042743189497 0.58333333333333 0.97853524369332 167.259 > 24 72 Er 0.81042743189497 0.91666666666667 0.97853524369332 167.259 > 24 *73 Er 0.48479049292537 0.08333333333333 0.39853928085653 167.259 > 25 74 Er 0.48479049292537 0.41666666666667 0.39853928085653 167.259 > 25 75 Er 0.48479049292537 0.75000000000000 0.39853928085653 167.259 > 25 76 Er 0.51520950707463 0.25000000000000 0.60146071914347 167.259 > 26 77 Er 0.51520950707463 0.58333333333333 0.60146071914347 167.259 > 26 78 Er 0.51520950707463 0.91666666666667 0.60146071914347 167.259 > 26 *79 Er 0.16908307850852 0.25000000000000 0.21895533442185 167.259 > 27 80 Er 0.16908307850852 0.58333333333333 0.21895533442185 167.259 > 27 81 Er 0.16908307850852 0.91666666666667 0.21895533442185 167.259 > 27 82 Er 0.83091692149148 0.08333333333333 0.78104466557815 167.259 > 28 83 Er 0.83091692149148 0.41666666666667 0.78104466557815 167.259 > 28 84 Er 0.83091692149148 0.75000000000000 0.78104466557815 167.259 > 28 *85 Er 0.81150709008743 0.25000000000000 0.27918323174722 167.259 > 29 86 Er 0.81150709008743 0.58333333333333 0.27918323174722 167.259 > 29 87 Er 0.81150709008743 0.91666666666667 0.27918323174722 167.259 > 29 88 Er 0.18849290991258 0.08333333333333 0.72081676825277 167.259 > 30 89 Er 0.18849290991258 0.41666666666667 0.72081676825277 167.259 > 30 90 Er 0.18849290991258 0.75000000000000 0.72081676825277 167.259 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2111090 0.0000000 0.0419481 0.0000000 7.2239715 0.0000000 0.0419184 0.0000000 7.0253046 -------------------------- Born effective charges -------------------------- 1 S -2.5540023 0.0000000 -0.1341385 0.0000000 -3.0187699 0.0000000 -0.1618303 0.0000000 -1.9653607 2 S -2.5540023 0.0000000 -0.1341385 0.0000000 -3.0187699 0.0000000 -0.1618303 0.0000000 -1.9653607 3 S -2.6946588 0.0000000 -0.2044732 0.0000000 -3.1219996 0.0000000 -0.2597307 0.0000000 -2.2610396 4 S -2.6946588 0.0000000 -0.2044732 0.0000000 -3.1219996 0.0000000 -0.2597307 0.0000000 -2.2610396 5 S -2.7567534 0.0000000 0.2155214 0.0000000 -3.6277442 0.0000000 0.2852994 0.0000000 -2.0362186 6 S -2.7567534 0.0000000 0.2155214 0.0000000 -3.6277442 0.0000000 0.2852994 0.0000000 -2.0362186 7 S -2.5549073 0.0000000 -0.6559159 0.0000000 -2.6097338 0.0000000 -0.4856164 0.0000000 -2.6165685 8 S -2.5549073 0.0000000 -0.6559159 0.0000000 -2.6097338 0.0000000 -0.4856164 0.0000000 -2.6165685 9 S -2.6168129 0.0000000 0.5224276 0.0000000 -2.6043452 0.0000000 0.5396180 0.0000000 -2.6462006 10 S -2.6168129 0.0000000 0.5224276 0.0000000 -2.6043452 0.0000000 0.5396180 0.0000000 -2.6462006 11 S -2.1930937 0.0000000 -0.1623044 0.0000000 -2.2317254 0.0000000 -0.1888670 0.0000000 -3.0513196 12 S -2.1930937 0.0000000 -0.1623044 0.0000000 -2.2317254 0.0000000 -0.1888670 0.0000000 -3.0513196 13 S -2.5580077 0.0000000 -0.5583849 0.0000000 -2.0895784 0.0000000 -0.4038296 0.0000000 -2.6433416 14 S -2.5580077 0.0000000 -0.5583849 0.0000000 -2.0895784 0.0000000 -0.4038296 0.0000000 -2.6433416 15 S -2.2868628 0.0000000 0.0767954 0.0000000 -2.3121013 0.0000000 -0.0914766 0.0000000 -2.8646519 16 S -2.2868628 0.0000000 0.0767954 0.0000000 -2.3121013 0.0000000 -0.0914766 0.0000000 -2.8646519 17 S -2.7234738 0.0000000 0.6170598 0.0000000 -2.7670570 0.0000000 0.5661306 0.0000000 -2.3571210 18 S -2.7234738 0.0000000 0.6170598 0.0000000 -2.7670570 0.0000000 0.5661306 0.0000000 -2.3571210 19 Er 4.0152579 0.0000000 -0.0915837 0.0000000 3.6725042 0.0000000 -0.0119311 0.0000000 3.4785016 20 Er 4.0152579 0.0000000 -0.0915837 0.0000000 3.6725042 0.0000000 -0.0119311 0.0000000 3.4785016 21 Er 3.9214660 0.0000000 0.0618547 0.0000000 3.7377357 0.0000000 0.3017881 0.0000000 3.4270441 22 Er 3.9214660 0.0000000 0.0618547 0.0000000 3.7377357 0.0000000 0.3017881 0.0000000 3.4270441 23 Er 4.0539066 0.0000000 -0.0772614 0.0000000 3.5952531 0.0000000 -0.0521593 0.0000000 3.1645202 24 Er 4.0539066 0.0000000 -0.0772614 0.0000000 3.5952531 0.0000000 -0.0521593 0.0000000 3.1645202 25 Er 3.8146641 0.0000000 -0.2538860 0.0000000 4.4075277 0.0000000 -0.1128395 0.0000000 3.8766375 26 Er 3.8146641 0.0000000 -0.2538860 0.0000000 4.4075277 0.0000000 -0.1128395 0.0000000 3.8766375 27 Er 3.1849787 0.0000000 -0.2570945 0.0000000 4.6097112 0.0000000 -0.5798621 0.0000000 4.4333241 28 Er 3.1849787 0.0000000 -0.2570945 0.0000000 4.6097112 0.0000000 -0.5798621 0.0000000 4.4333241 29 Er 3.9482993 0.0000000 0.9013836 0.0000000 4.3603226 0.0000000 0.6553066 0.0000000 4.0617945 30 Er 3.9482993 0.0000000 0.9013836 0.0000000 4.3603226 0.0000000 0.6553066 0.0000000 4.0617945 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 12375/12375 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3240 Number of blocks in projector: 3240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 900 Use submatrix version of eigh solver. (1) Block: 500 / 900 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 900 / 900 (1) 371 eigenvectors found. (1) Complementary block size: 58 (1) Compute compressed projector. (1) Use standard solver. (1) 29 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 450 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 450 Use standard eigh solver. Tree of FC basis block matrices: - (3240, 3166), data: False |-- (450, 450), data: True |-- (450, 450), data: True |-- (480, 465), data: True |-- (480, 465), data: True |-- (480, 465), data: True |-- (900, 871), data: False |-- (900, 29), data: (900, 58) @ (58, 29) |-- (400, 371), data: True |-- (500, 471), data: False |-- (500, 29), data: (500, 58) @ (58, 29) |-- (250, 221), data: True |-- (250, 221), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 0.863 Solver_block: 200 / 960 - Time: 0.781 Solver_block: 300 / 960 - Time: 0.778 Solver_block: 400 / 960 - Time: 0.780 Solver_block: 500 / 960 - Time: 0.781 Solver_block: 600 / 960 - Time: 0.778 Solver_block: 700 / 960 - Time: 0.777 Solver_block: 800 / 960 - Time: 0.780 Solver_block: 900 / 960 - Time: 0.775 Solver_block: 960 / 960 - Time: 0.559 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.806 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 12375/12375 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3240 Number of blocks in projector: 3240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 900 Use submatrix version of eigh solver. (1) Block: 500 / 900 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 900 / 900 (1) 371 eigenvectors found. (1) Complementary block size: 58 (1) Compute compressed projector. (1) Use standard solver. (1) 29 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 450 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 450 Use standard eigh solver. Tree of FC basis block matrices: - (3240, 3166), data: False |-- (450, 450), data: True |-- (450, 450), data: True |-- (480, 465), data: True |-- (480, 465), data: True |-- (480, 465), data: True |-- (900, 871), data: False |-- (900, 29), data: (900, 58) @ (58, 29) |-- (400, 371), data: True |-- (500, 471), data: False |-- (500, 29), data: (500, 58) @ (58, 29) |-- (250, 221), data: True |-- (250, 221), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:05:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:05:49]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.986577380147406 0.000000000000000 0.000000000000000 b 0.000000000000000 3.929643019999999 0.000000000000000 c -2.603175331606021 0.000000000000000 17.064869144065938 Atomic positions (fractional): 1 S 0.61424439567886 0.25000000000000 0.96652005622265 32.065 2 S 0.38575560432114 0.75000000000000 0.03347994377735 32.065 3 S 0.28789332428887 0.75000000000000 0.36990224805842 32.065 4 S 0.71210667571113 0.25000000000000 0.63009775194158 32.065 5 S 0.99371907019819 0.75000000000000 0.73200989143744 32.065 6 S 0.00628092980181 0.25000000000000 0.26799010856256 32.065 7 S 0.63293084257556 0.75000000000000 0.46781971552458 32.065 8 S 0.36706915742444 0.25000000000000 0.53218028447542 32.065 9 S 0.63550358829157 0.25000000000000 0.28096368564766 32.065 10 S 0.36449641170843 0.75000000000000 0.71903631435234 32.065 11 S 0.73366241194044 0.75000000000000 0.12620244560252 32.065 12 S 0.26633758805956 0.25000000000000 0.87379755439748 32.065 13 S 0.95285696264417 0.25000000000000 0.92387996910150 32.065 14 S 0.04714303735583 0.75000000000000 0.07612003089850 32.065 15 S 0.05392150772195 0.25000000000000 0.57522944306733 32.065 16 S 0.94607849227805 0.75000000000000 0.42477055693267 32.065 17 S 0.67996735276191 0.75000000000000 0.81719680326815 32.065 18 S 0.32003264723809 0.25000000000000 0.18280319673185 32.065 19 Er 0.12411881166087 0.25000000000000 0.43001846936206 167.259 20 Er 0.87588118833913 0.75000000000000 0.56998153063794 167.259 21 Er 0.54946133200273 0.25000000000000 0.11514879916753 167.259 22 Er 0.45053866799727 0.75000000000000 0.88485120083247 167.259 23 Er 0.18957256810504 0.25000000000000 0.02146475630668 167.259 24 Er 0.81042743189497 0.75000000000000 0.97853524369332 167.259 25 Er 0.48479049292537 0.25000000000000 0.39853928085653 167.259 26 Er 0.51520950707463 0.75000000000000 0.60146071914347 167.259 27 Er 0.16908307850852 0.75000000000000 0.21895533442185 167.259 28 Er 0.83091692149148 0.25000000000000 0.78104466557815 167.259 29 Er 0.81150709008743 0.75000000000000 0.27918323174722 167.259 30 Er 0.18849290991258 0.25000000000000 0.72081676825277 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.986577380147406 0.000000000000000 0.000000000000000 b 0.000000000000000 11.788929059999997 0.000000000000000 c -2.603175331606021 0.000000000000000 17.064869144065938 Atomic positions (fractional): 1 S 0.61424439567886 0.08333333333333 0.96652005622265 32.065 > 1 2 S 0.61424439567886 0.41666666666667 0.96652005622265 32.065 > 1 3 S 0.61424439567886 0.75000000000000 0.96652005622265 32.065 > 1 4 S 0.38575560432114 0.25000000000000 0.03347994377735 32.065 > 4 5 S 0.38575560432114 0.58333333333333 0.03347994377735 32.065 > 4 6 S 0.38575560432114 0.91666666666667 0.03347994377735 32.065 > 4 7 S 0.28789332428887 0.25000000000000 0.36990224805842 32.065 > 7 8 S 0.28789332428887 0.58333333333333 0.36990224805842 32.065 > 7 9 S 0.28789332428887 0.91666666666667 0.36990224805842 32.065 > 7 10 S 0.71210667571113 0.08333333333333 0.63009775194158 32.065 > 10 11 S 0.71210667571113 0.41666666666667 0.63009775194158 32.065 > 10 12 S 0.71210667571113 0.75000000000000 0.63009775194158 32.065 > 10 13 S 0.99371907019819 0.25000000000000 0.73200989143744 32.065 > 13 14 S 0.99371907019819 0.58333333333333 0.73200989143744 32.065 > 13 15 S 0.99371907019819 0.91666666666667 0.73200989143744 32.065 > 13 16 S 0.00628092980181 0.08333333333333 0.26799010856256 32.065 > 16 17 S 0.00628092980181 0.41666666666667 0.26799010856256 32.065 > 16 18 S 0.00628092980181 0.75000000000000 0.26799010856256 32.065 > 16 19 S 0.63293084257556 0.25000000000000 0.46781971552458 32.065 > 19 20 S 0.63293084257556 0.58333333333333 0.46781971552458 32.065 > 19 21 S 0.63293084257556 0.91666666666667 0.46781971552458 32.065 > 19 22 S 0.36706915742444 0.08333333333333 0.53218028447542 32.065 > 22 23 S 0.36706915742444 0.41666666666667 0.53218028447542 32.065 > 22 24 S 0.36706915742444 0.75000000000000 0.53218028447542 32.065 > 22 25 S 0.63550358829157 0.08333333333333 0.28096368564766 32.065 > 25 26 S 0.63550358829157 0.41666666666667 0.28096368564766 32.065 > 25 27 S 0.63550358829157 0.75000000000000 0.28096368564766 32.065 > 25 28 S 0.36449641170843 0.25000000000000 0.71903631435234 32.065 > 28 29 S 0.36449641170843 0.58333333333333 0.71903631435234 32.065 > 28 30 S 0.36449641170843 0.91666666666667 0.71903631435234 32.065 > 28 31 S 0.73366241194044 0.25000000000000 0.12620244560252 32.065 > 31 32 S 0.73366241194044 0.58333333333333 0.12620244560252 32.065 > 31 33 S 0.73366241194044 0.91666666666667 0.12620244560252 32.065 > 31 34 S 0.26633758805956 0.08333333333333 0.87379755439748 32.065 > 34 35 S 0.26633758805956 0.41666666666667 0.87379755439748 32.065 > 34 36 S 0.26633758805956 0.75000000000000 0.87379755439748 32.065 > 34 37 S 0.95285696264417 0.08333333333333 0.92387996910150 32.065 > 37 38 S 0.95285696264417 0.41666666666667 0.92387996910150 32.065 > 37 39 S 0.95285696264417 0.75000000000000 0.92387996910150 32.065 > 37 40 S 0.04714303735583 0.25000000000000 0.07612003089850 32.065 > 40 41 S 0.04714303735583 0.58333333333333 0.07612003089850 32.065 > 40 42 S 0.04714303735583 0.91666666666667 0.07612003089850 32.065 > 40 43 S 0.05392150772195 0.08333333333333 0.57522944306733 32.065 > 43 44 S 0.05392150772195 0.41666666666667 0.57522944306733 32.065 > 43 45 S 0.05392150772195 0.75000000000000 0.57522944306733 32.065 > 43 46 S 0.94607849227805 0.25000000000000 0.42477055693267 32.065 > 46 47 S 0.94607849227805 0.58333333333333 0.42477055693267 32.065 > 46 48 S 0.94607849227805 0.91666666666667 0.42477055693267 32.065 > 46 49 S 0.67996735276191 0.25000000000000 0.81719680326815 32.065 > 49 50 S 0.67996735276191 0.58333333333333 0.81719680326815 32.065 > 49 51 S 0.67996735276191 0.91666666666667 0.81719680326815 32.065 > 49 52 S 0.32003264723809 0.08333333333333 0.18280319673185 32.065 > 52 53 S 0.32003264723809 0.41666666666667 0.18280319673185 32.065 > 52 54 S 0.32003264723809 0.75000000000000 0.18280319673185 32.065 > 52 55 Er 0.12411881166087 0.08333333333333 0.43001846936206 167.259 > 55 56 Er 0.12411881166087 0.41666666666667 0.43001846936206 167.259 > 55 57 Er 0.12411881166087 0.75000000000000 0.43001846936206 167.259 > 55 58 Er 0.87588118833913 0.25000000000000 0.56998153063794 167.259 > 58 59 Er 0.87588118833913 0.58333333333333 0.56998153063794 167.259 > 58 60 Er 0.87588118833913 0.91666666666667 0.56998153063794 167.259 > 58 61 Er 0.54946133200273 0.08333333333333 0.11514879916753 167.259 > 61 62 Er 0.54946133200273 0.41666666666667 0.11514879916753 167.259 > 61 63 Er 0.54946133200273 0.75000000000000 0.11514879916753 167.259 > 61 64 Er 0.45053866799727 0.25000000000000 0.88485120083247 167.259 > 64 65 Er 0.45053866799727 0.58333333333333 0.88485120083247 167.259 > 64 66 Er 0.45053866799727 0.91666666666667 0.88485120083247 167.259 > 64 67 Er 0.18957256810504 0.08333333333333 0.02146475630668 167.259 > 67 68 Er 0.18957256810504 0.41666666666667 0.02146475630668 167.259 > 67 69 Er 0.18957256810504 0.75000000000000 0.02146475630668 167.259 > 67 70 Er 0.81042743189497 0.25000000000000 0.97853524369332 167.259 > 70 71 Er 0.81042743189497 0.58333333333333 0.97853524369332 167.259 > 70 72 Er 0.81042743189497 0.91666666666667 0.97853524369332 167.259 > 70 73 Er 0.48479049292537 0.08333333333333 0.39853928085653 167.259 > 73 74 Er 0.48479049292537 0.41666666666667 0.39853928085653 167.259 > 73 75 Er 0.48479049292537 0.75000000000000 0.39853928085653 167.259 > 73 76 Er 0.51520950707463 0.25000000000000 0.60146071914347 167.259 > 76 77 Er 0.51520950707463 0.58333333333333 0.60146071914347 167.259 > 76 78 Er 0.51520950707463 0.91666666666667 0.60146071914347 167.259 > 76 79 Er 0.16908307850852 0.25000000000000 0.21895533442185 167.259 > 79 80 Er 0.16908307850852 0.58333333333333 0.21895533442185 167.259 > 79 81 Er 0.16908307850852 0.91666666666667 0.21895533442185 167.259 > 79 82 Er 0.83091692149148 0.08333333333333 0.78104466557815 167.259 > 82 83 Er 0.83091692149148 0.41666666666667 0.78104466557815 167.259 > 82 84 Er 0.83091692149148 0.75000000000000 0.78104466557815 167.259 > 82 85 Er 0.81150709008743 0.25000000000000 0.27918323174722 167.259 > 85 86 Er 0.81150709008743 0.58333333333333 0.27918323174722 167.259 > 85 87 Er 0.81150709008743 0.91666666666667 0.27918323174722 167.259 > 85 88 Er 0.18849290991258 0.08333333333333 0.72081676825277 167.259 > 88 89 Er 0.18849290991258 0.41666666666667 0.72081676825277 167.259 > 88 90 Er 0.18849290991258 0.75000000000000 0.72081676825277 167.259 > 88 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2111090 0.0000000 0.0419481 0.0000000 7.2239715 0.0000000 0.0419184 0.0000000 7.0253046 -------------------------- Born effective charges -------------------------- 1 S -2.5540023 0.0000000 -0.1341385 0.0000000 -3.0187699 0.0000000 -0.1618303 0.0000000 -1.9653607 2 S -2.5540023 0.0000000 -0.1341385 0.0000000 -3.0187699 0.0000000 -0.1618303 0.0000000 -1.9653607 3 S -2.6946588 0.0000000 -0.2044732 0.0000000 -3.1219996 0.0000000 -0.2597307 0.0000000 -2.2610396 4 S -2.6946588 0.0000000 -0.2044732 0.0000000 -3.1219996 0.0000000 -0.2597307 0.0000000 -2.2610396 5 S -2.7567534 0.0000000 0.2155214 0.0000000 -3.6277442 0.0000000 0.2852994 0.0000000 -2.0362186 6 S -2.7567534 0.0000000 0.2155214 0.0000000 -3.6277442 0.0000000 0.2852994 0.0000000 -2.0362186 7 S -2.5549073 0.0000000 -0.6559159 0.0000000 -2.6097338 0.0000000 -0.4856164 0.0000000 -2.6165685 8 S -2.5549073 0.0000000 -0.6559159 0.0000000 -2.6097338 0.0000000 -0.4856164 0.0000000 -2.6165685 9 S -2.6168129 0.0000000 0.5224276 0.0000000 -2.6043452 0.0000000 0.5396180 0.0000000 -2.6462006 10 S -2.6168129 0.0000000 0.5224276 0.0000000 -2.6043452 0.0000000 0.5396180 0.0000000 -2.6462006 11 S -2.1930937 0.0000000 -0.1623044 0.0000000 -2.2317254 0.0000000 -0.1888670 0.0000000 -3.0513196 12 S -2.1930937 0.0000000 -0.1623044 0.0000000 -2.2317254 0.0000000 -0.1888670 0.0000000 -3.0513196 13 S -2.5580077 0.0000000 -0.5583849 0.0000000 -2.0895784 0.0000000 -0.4038296 0.0000000 -2.6433416 14 S -2.5580077 0.0000000 -0.5583849 0.0000000 -2.0895784 0.0000000 -0.4038296 0.0000000 -2.6433416 15 S -2.2868628 0.0000000 0.0767954 0.0000000 -2.3121013 0.0000000 -0.0914766 0.0000000 -2.8646519 16 S -2.2868628 0.0000000 0.0767954 0.0000000 -2.3121013 0.0000000 -0.0914766 0.0000000 -2.8646519 17 S -2.7234738 0.0000000 0.6170598 0.0000000 -2.7670570 0.0000000 0.5661306 0.0000000 -2.3571210 18 S -2.7234738 0.0000000 0.6170598 0.0000000 -2.7670570 0.0000000 0.5661306 0.0000000 -2.3571210 19 Er 4.0152579 0.0000000 -0.0915837 0.0000000 3.6725042 0.0000000 -0.0119311 0.0000000 3.4785016 20 Er 4.0152579 0.0000000 -0.0915837 0.0000000 3.6725042 0.0000000 -0.0119311 0.0000000 3.4785016 21 Er 3.9214660 0.0000000 0.0618547 0.0000000 3.7377357 0.0000000 0.3017881 0.0000000 3.4270441 22 Er 3.9214660 0.0000000 0.0618547 0.0000000 3.7377357 0.0000000 0.3017881 0.0000000 3.4270441 23 Er 4.0539066 0.0000000 -0.0772614 0.0000000 3.5952531 0.0000000 -0.0521593 0.0000000 3.1645202 24 Er 4.0539066 0.0000000 -0.0772614 0.0000000 3.5952531 0.0000000 -0.0521593 0.0000000 3.1645202 25 Er 3.8146641 0.0000000 -0.2538860 0.0000000 4.4075277 0.0000000 -0.1128395 0.0000000 3.8766375 26 Er 3.8146641 0.0000000 -0.2538860 0.0000000 4.4075277 0.0000000 -0.1128395 0.0000000 3.8766375 27 Er 3.1849787 0.0000000 -0.2570945 0.0000000 4.6097112 0.0000000 -0.5798621 0.0000000 4.4333241 28 Er 3.1849787 0.0000000 -0.2570945 0.0000000 4.6097112 0.0000000 -0.5798621 0.0000000 4.4333241 29 Er 3.9482993 0.0000000 0.9013836 0.0000000 4.3603226 0.0000000 0.6553066 0.0000000 4.0617945 30 Er 3.9482993 0.0000000 0.9013836 0.0000000 4.3603226 0.0000000 0.6553066 0.0000000 4.0617945 ---------------------------------------------------------------------------- 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 7, 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 19, 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 25, 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 31, 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 37, 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 55, 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 67, 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 73, 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 79, 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Computing fc3[ 85, 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] [-0.0015 0.0000 0.0099] [ 0.0015 0.0000 -0.0099] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 2026-01-07 19:06:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:06:27]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.986577380147406 0.000000000000000 0.000000000000000 b 0.000000000000000 3.929643019999999 0.000000000000000 c -2.603175331606021 0.000000000000000 17.064869144065938 Atomic positions (fractional): 1 S 0.61424439567886 0.25000000000000 0.96652005622265 32.065 2 S 0.38575560432114 0.75000000000000 0.03347994377735 32.065 3 S 0.28789332428887 0.75000000000000 0.36990224805842 32.065 4 S 0.71210667571113 0.25000000000000 0.63009775194158 32.065 5 S 0.99371907019819 0.75000000000000 0.73200989143744 32.065 6 S 0.00628092980181 0.25000000000000 0.26799010856256 32.065 7 S 0.63293084257556 0.75000000000000 0.46781971552458 32.065 8 S 0.36706915742444 0.25000000000000 0.53218028447542 32.065 9 S 0.63550358829157 0.25000000000000 0.28096368564766 32.065 10 S 0.36449641170843 0.75000000000000 0.71903631435234 32.065 11 S 0.73366241194044 0.75000000000000 0.12620244560252 32.065 12 S 0.26633758805956 0.25000000000000 0.87379755439748 32.065 13 S 0.95285696264417 0.25000000000000 0.92387996910150 32.065 14 S 0.04714303735583 0.75000000000000 0.07612003089850 32.065 15 S 0.05392150772195 0.25000000000000 0.57522944306733 32.065 16 S 0.94607849227805 0.75000000000000 0.42477055693267 32.065 17 S 0.67996735276191 0.75000000000000 0.81719680326815 32.065 18 S 0.32003264723809 0.25000000000000 0.18280319673185 32.065 19 Er 0.12411881166087 0.25000000000000 0.43001846936206 167.259 20 Er 0.87588118833913 0.75000000000000 0.56998153063794 167.259 21 Er 0.54946133200273 0.25000000000000 0.11514879916753 167.259 22 Er 0.45053866799727 0.75000000000000 0.88485120083247 167.259 23 Er 0.18957256810504 0.25000000000000 0.02146475630668 167.259 24 Er 0.81042743189497 0.75000000000000 0.97853524369332 167.259 25 Er 0.48479049292537 0.25000000000000 0.39853928085653 167.259 26 Er 0.51520950707463 0.75000000000000 0.60146071914347 167.259 27 Er 0.16908307850852 0.75000000000000 0.21895533442185 167.259 28 Er 0.83091692149148 0.25000000000000 0.78104466557815 167.259 29 Er 0.81150709008743 0.75000000000000 0.27918323174722 167.259 30 Er 0.18849290991258 0.25000000000000 0.72081676825277 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.986577380147406 0.000000000000000 0.000000000000000 b 0.000000000000000 11.788929059999997 0.000000000000000 c -2.603175331606021 0.000000000000000 17.064869144065938 Atomic positions (fractional): 1 S 0.61424439567886 0.08333333333333 0.96652005622265 32.065 > 1 2 S 0.61424439567886 0.41666666666667 0.96652005622265 32.065 > 1 3 S 0.61424439567886 0.75000000000000 0.96652005622265 32.065 > 1 4 S 0.38575560432114 0.25000000000000 0.03347994377735 32.065 > 4 5 S 0.38575560432114 0.58333333333333 0.03347994377735 32.065 > 4 6 S 0.38575560432114 0.91666666666667 0.03347994377735 32.065 > 4 7 S 0.28789332428887 0.25000000000000 0.36990224805842 32.065 > 7 8 S 0.28789332428887 0.58333333333333 0.36990224805842 32.065 > 7 9 S 0.28789332428887 0.91666666666667 0.36990224805842 32.065 > 7 10 S 0.71210667571113 0.08333333333333 0.63009775194158 32.065 > 10 11 S 0.71210667571113 0.41666666666667 0.63009775194158 32.065 > 10 12 S 0.71210667571113 0.75000000000000 0.63009775194158 32.065 > 10 13 S 0.99371907019819 0.25000000000000 0.73200989143744 32.065 > 13 14 S 0.99371907019819 0.58333333333333 0.73200989143744 32.065 > 13 15 S 0.99371907019819 0.91666666666667 0.73200989143744 32.065 > 13 16 S 0.00628092980181 0.08333333333333 0.26799010856256 32.065 > 16 17 S 0.00628092980181 0.41666666666667 0.26799010856256 32.065 > 16 18 S 0.00628092980181 0.75000000000000 0.26799010856256 32.065 > 16 19 S 0.63293084257556 0.25000000000000 0.46781971552458 32.065 > 19 20 S 0.63293084257556 0.58333333333333 0.46781971552458 32.065 > 19 21 S 0.63293084257556 0.91666666666667 0.46781971552458 32.065 > 19 22 S 0.36706915742444 0.08333333333333 0.53218028447542 32.065 > 22 23 S 0.36706915742444 0.41666666666667 0.53218028447542 32.065 > 22 24 S 0.36706915742444 0.75000000000000 0.53218028447542 32.065 > 22 25 S 0.63550358829157 0.08333333333333 0.28096368564766 32.065 > 25 26 S 0.63550358829157 0.41666666666667 0.28096368564766 32.065 > 25 27 S 0.63550358829157 0.75000000000000 0.28096368564766 32.065 > 25 28 S 0.36449641170843 0.25000000000000 0.71903631435234 32.065 > 28 29 S 0.36449641170843 0.58333333333333 0.71903631435234 32.065 > 28 30 S 0.36449641170843 0.91666666666667 0.71903631435234 32.065 > 28 31 S 0.73366241194044 0.25000000000000 0.12620244560252 32.065 > 31 32 S 0.73366241194044 0.58333333333333 0.12620244560252 32.065 > 31 33 S 0.73366241194044 0.91666666666667 0.12620244560252 32.065 > 31 34 S 0.26633758805956 0.08333333333333 0.87379755439748 32.065 > 34 35 S 0.26633758805956 0.41666666666667 0.87379755439748 32.065 > 34 36 S 0.26633758805956 0.75000000000000 0.87379755439748 32.065 > 34 37 S 0.95285696264417 0.08333333333333 0.92387996910150 32.065 > 37 38 S 0.95285696264417 0.41666666666667 0.92387996910150 32.065 > 37 39 S 0.95285696264417 0.75000000000000 0.92387996910150 32.065 > 37 40 S 0.04714303735583 0.25000000000000 0.07612003089850 32.065 > 40 41 S 0.04714303735583 0.58333333333333 0.07612003089850 32.065 > 40 42 S 0.04714303735583 0.91666666666667 0.07612003089850 32.065 > 40 43 S 0.05392150772195 0.08333333333333 0.57522944306733 32.065 > 43 44 S 0.05392150772195 0.41666666666667 0.57522944306733 32.065 > 43 45 S 0.05392150772195 0.75000000000000 0.57522944306733 32.065 > 43 46 S 0.94607849227805 0.25000000000000 0.42477055693267 32.065 > 46 47 S 0.94607849227805 0.58333333333333 0.42477055693267 32.065 > 46 48 S 0.94607849227805 0.91666666666667 0.42477055693267 32.065 > 46 49 S 0.67996735276191 0.25000000000000 0.81719680326815 32.065 > 49 50 S 0.67996735276191 0.58333333333333 0.81719680326815 32.065 > 49 51 S 0.67996735276191 0.91666666666667 0.81719680326815 32.065 > 49 52 S 0.32003264723809 0.08333333333333 0.18280319673185 32.065 > 52 53 S 0.32003264723809 0.41666666666667 0.18280319673185 32.065 > 52 54 S 0.32003264723809 0.75000000000000 0.18280319673185 32.065 > 52 55 Er 0.12411881166087 0.08333333333333 0.43001846936206 167.259 > 55 56 Er 0.12411881166087 0.41666666666667 0.43001846936206 167.259 > 55 57 Er 0.12411881166087 0.75000000000000 0.43001846936206 167.259 > 55 58 Er 0.87588118833913 0.25000000000000 0.56998153063794 167.259 > 58 59 Er 0.87588118833913 0.58333333333333 0.56998153063794 167.259 > 58 60 Er 0.87588118833913 0.91666666666667 0.56998153063794 167.259 > 58 61 Er 0.54946133200273 0.08333333333333 0.11514879916753 167.259 > 61 62 Er 0.54946133200273 0.41666666666667 0.11514879916753 167.259 > 61 63 Er 0.54946133200273 0.75000000000000 0.11514879916753 167.259 > 61 64 Er 0.45053866799727 0.25000000000000 0.88485120083247 167.259 > 64 65 Er 0.45053866799727 0.58333333333333 0.88485120083247 167.259 > 64 66 Er 0.45053866799727 0.91666666666667 0.88485120083247 167.259 > 64 67 Er 0.18957256810504 0.08333333333333 0.02146475630668 167.259 > 67 68 Er 0.18957256810504 0.41666666666667 0.02146475630668 167.259 > 67 69 Er 0.18957256810504 0.75000000000000 0.02146475630668 167.259 > 67 70 Er 0.81042743189497 0.25000000000000 0.97853524369332 167.259 > 70 71 Er 0.81042743189497 0.58333333333333 0.97853524369332 167.259 > 70 72 Er 0.81042743189497 0.91666666666667 0.97853524369332 167.259 > 70 73 Er 0.48479049292537 0.08333333333333 0.39853928085653 167.259 > 73 74 Er 0.48479049292537 0.41666666666667 0.39853928085653 167.259 > 73 75 Er 0.48479049292537 0.75000000000000 0.39853928085653 167.259 > 73 76 Er 0.51520950707463 0.25000000000000 0.60146071914347 167.259 > 76 77 Er 0.51520950707463 0.58333333333333 0.60146071914347 167.259 > 76 78 Er 0.51520950707463 0.91666666666667 0.60146071914347 167.259 > 76 79 Er 0.16908307850852 0.25000000000000 0.21895533442185 167.259 > 79 80 Er 0.16908307850852 0.58333333333333 0.21895533442185 167.259 > 79 81 Er 0.16908307850852 0.91666666666667 0.21895533442185 167.259 > 79 82 Er 0.83091692149148 0.08333333333333 0.78104466557815 167.259 > 82 83 Er 0.83091692149148 0.41666666666667 0.78104466557815 167.259 > 82 84 Er 0.83091692149148 0.75000000000000 0.78104466557815 167.259 > 82 85 Er 0.81150709008743 0.25000000000000 0.27918323174722 167.259 > 85 86 Er 0.81150709008743 0.58333333333333 0.27918323174722 167.259 > 85 87 Er 0.81150709008743 0.91666666666667 0.27918323174722 167.259 > 85 88 Er 0.18849290991258 0.08333333333333 0.72081676825277 167.259 > 88 89 Er 0.18849290991258 0.41666666666667 0.72081676825277 167.259 > 88 90 Er 0.18849290991258 0.75000000000000 0.72081676825277 167.259 > 88 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.2111090 0.0000000 0.0419481 0.0000000 7.2239715 0.0000000 0.0419184 0.0000000 7.0253046 -------------------------- Born effective charges -------------------------- 1 S -2.5540023 0.0000000 -0.1341385 0.0000000 -3.0187699 0.0000000 -0.1618303 0.0000000 -1.9653607 2 S -2.5540023 0.0000000 -0.1341385 0.0000000 -3.0187699 0.0000000 -0.1618303 0.0000000 -1.9653607 3 S -2.6946588 0.0000000 -0.2044732 0.0000000 -3.1219996 0.0000000 -0.2597307 0.0000000 -2.2610396 4 S -2.6946588 0.0000000 -0.2044732 0.0000000 -3.1219996 0.0000000 -0.2597307 0.0000000 -2.2610396 5 S -2.7567534 0.0000000 0.2155214 0.0000000 -3.6277442 0.0000000 0.2852994 0.0000000 -2.0362186 6 S -2.7567534 0.0000000 0.2155214 0.0000000 -3.6277442 0.0000000 0.2852994 0.0000000 -2.0362186 7 S -2.5549073 0.0000000 -0.6559159 0.0000000 -2.6097338 0.0000000 -0.4856164 0.0000000 -2.6165685 8 S -2.5549073 0.0000000 -0.6559159 0.0000000 -2.6097338 0.0000000 -0.4856164 0.0000000 -2.6165685 9 S -2.6168129 0.0000000 0.5224276 0.0000000 -2.6043452 0.0000000 0.5396180 0.0000000 -2.6462006 10 S -2.6168129 0.0000000 0.5224276 0.0000000 -2.6043452 0.0000000 0.5396180 0.0000000 -2.6462006 11 S -2.1930937 0.0000000 -0.1623044 0.0000000 -2.2317254 0.0000000 -0.1888670 0.0000000 -3.0513196 12 S -2.1930937 0.0000000 -0.1623044 0.0000000 -2.2317254 0.0000000 -0.1888670 0.0000000 -3.0513196 13 S -2.5580077 0.0000000 -0.5583849 0.0000000 -2.0895784 0.0000000 -0.4038296 0.0000000 -2.6433416 14 S -2.5580077 0.0000000 -0.5583849 0.0000000 -2.0895784 0.0000000 -0.4038296 0.0000000 -2.6433416 15 S -2.2868628 0.0000000 0.0767954 0.0000000 -2.3121013 0.0000000 -0.0914766 0.0000000 -2.8646519 16 S -2.2868628 0.0000000 0.0767954 0.0000000 -2.3121013 0.0000000 -0.0914766 0.0000000 -2.8646519 17 S -2.7234738 0.0000000 0.6170598 0.0000000 -2.7670570 0.0000000 0.5661306 0.0000000 -2.3571210 18 S -2.7234738 0.0000000 0.6170598 0.0000000 -2.7670570 0.0000000 0.5661306 0.0000000 -2.3571210 19 Er 4.0152579 0.0000000 -0.0915837 0.0000000 3.6725042 0.0000000 -0.0119311 0.0000000 3.4785016 20 Er 4.0152579 0.0000000 -0.0915837 0.0000000 3.6725042 0.0000000 -0.0119311 0.0000000 3.4785016 21 Er 3.9214660 0.0000000 0.0618547 0.0000000 3.7377357 0.0000000 0.3017881 0.0000000 3.4270441 22 Er 3.9214660 0.0000000 0.0618547 0.0000000 3.7377357 0.0000000 0.3017881 0.0000000 3.4270441 23 Er 4.0539066 0.0000000 -0.0772614 0.0000000 3.5952531 0.0000000 -0.0521593 0.0000000 3.1645202 24 Er 4.0539066 0.0000000 -0.0772614 0.0000000 3.5952531 0.0000000 -0.0521593 0.0000000 3.1645202 25 Er 3.8146641 0.0000000 -0.2538860 0.0000000 4.4075277 0.0000000 -0.1128395 0.0000000 3.8766375 26 Er 3.8146641 0.0000000 -0.2538860 0.0000000 4.4075277 0.0000000 -0.1128395 0.0000000 3.8766375 27 Er 3.1849787 0.0000000 -0.2570945 0.0000000 4.6097112 0.0000000 -0.5798621 0.0000000 4.4333241 28 Er 3.1849787 0.0000000 -0.2570945 0.0000000 4.6097112 0.0000000 -0.5798621 0.0000000 4.4333241 29 Er 3.9482993 0.0000000 0.9013836 0.0000000 4.3603226 0.0000000 0.6553066 0.0000000 4.0617945 30 Er 3.9482993 0.0000000 0.9013836 0.0000000 4.3603226 0.0000000 0.6553066 0.0000000 4.0617945 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 13 3 ] 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: 0.47, Number of G-points: 287, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 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 1.155 ( 0.000 0.000 0.000) 0.000 1.170 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.202 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 5.010 ( 0.000 0.000 0.000) 0.000 5.207 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 5.735 ( 0.000 0.000 0.000) 0.000 5.756 ( 0.000 0.000 0.000) 0.000 5.996 ( 0.000 0.000 0.000) 0.000 6.020 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.125 ( 0.000 0.000 0.000) 0.000 6.154 ( 0.000 0.000 0.000) 0.000 6.298 ( 0.000 0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 6.370 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.583 ( 0.000 0.000 0.000) 0.000 6.646 ( 0.000 0.000 0.000) 0.000 6.657 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 6.890 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.032 ( 0.000 0.000 0.000) 0.000 7.100 ( 0.000 0.000 0.000) 0.000 7.102 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 0.000 0.000) 0.000 7.246 ( 0.000 0.000 0.000) 0.000 7.349 ( 0.000 0.000 0.000) 0.000 7.366 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.598 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 7.834 ( 0.000 0.000 0.000) 0.000 7.889 ( 0.000 0.000 0.000) 0.000 7.908 ( 0.000 0.000 0.000) 0.000 8.107 ( 0.000 0.000 0.000) 0.000 8.450 ( 0.000 0.000 0.000) 0.000 8.462 ( 0.000 0.000 0.000) 0.000 8.661 ( 0.000 0.000 0.000) 0.000 8.678 ( 0.000 0.000 0.000) 0.000 8.824 ( 0.000 0.000 0.000) 0.000 9.030 ( 0.000 0.000 0.000) 0.000 9.204 ( 0.000 0.000 0.000) 0.000 9.487 ( 0.000 0.000 0.000) 0.000 9.550 ( 0.000 0.000 0.000) 0.000 9.680 ( 0.000 0.000 0.000) 0.000 9.712 ( 0.000 0.000 0.000) 0.000 9.888 ( 0.000 0.000 0.000) 0.000 9.979 ( 0.000 0.000 0.000) 0.000 10.338 ( 0.000 0.000 0.000) 0.000 10.775 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 19.310 0.000 3.885) 19.697 0.412 ( 20.064 0.000 -6.297) 21.029 0.856 ( 35.966 0.000 7.900) 36.823 0.965 ( -17.247 0.000 -3.138) 17.531 1.144 ( 0.556 0.000 -10.414) 10.429 1.222 ( 3.301 0.000 3.069) 4.507 1.264 ( -0.098 0.000 9.297) 9.298 1.450 ( -11.539 0.000 0.812) 11.568 1.580 ( -3.645 0.000 -1.350) 3.887 1.648 ( -15.705 0.000 7.821) 17.545 1.678 ( -5.435 0.000 -1.010) 5.528 1.708 ( -7.772 0.000 -4.475) 8.969 1.906 ( -0.550 0.000 -4.518) 4.551 1.910 ( 4.555 0.000 1.541) 4.809 2.023 ( 3.520 0.000 -1.027) 3.666 2.045 ( 2.239 0.000 -0.125) 2.242 2.100 ( -5.500 0.000 1.834) 5.798 2.110 ( -1.033 0.000 -0.372) 1.098 2.123 ( -0.362 0.000 0.691) 0.781 2.271 ( -12.656 0.000 -4.595) 13.464 2.308 ( 1.966 0.000 -0.022) 1.966 2.345 ( 7.920 0.000 5.043) 9.390 2.428 ( 13.164 0.000 -11.290) 17.342 2.598 ( 5.378 0.000 -0.325) 5.388 2.651 ( 8.912 0.000 -5.295) 10.366 2.963 ( 8.155 0.000 14.106) 16.293 3.033 ( 4.245 0.000 3.327) 5.393 3.311 ( -12.959 0.000 -8.706) 15.612 3.362 ( -6.862 0.000 0.627) 6.890 3.495 ( -11.186 0.000 5.690) 12.550 3.690 ( -1.513 0.000 4.463) 4.713 3.837 ( -8.458 0.000 -4.140) 9.417 3.996 ( 0.437 0.000 -0.592) 0.736 4.085 ( 1.869 0.000 -4.501) 4.873 4.208 ( 0.351 0.000 0.288) 0.453 4.296 ( 4.300 0.000 1.330) 4.501 4.860 ( 0.594 0.000 5.603) 5.635 4.976 ( -2.802 0.000 -0.241) 2.813 5.263 ( -1.302 0.000 7.250) 7.366 5.446 ( -6.352 0.000 -2.191) 6.719 5.651 ( 1.011 0.000 0.373) 1.078 5.685 ( 1.083 0.000 -3.618) 3.776 5.762 ( -2.827 0.000 4.406) 5.235 5.964 ( -2.059 0.000 -2.297) 3.085 5.991 ( 7.067 0.000 -4.358) 8.302 6.089 ( 1.026 0.000 -0.032) 1.027 6.155 ( 1.942 0.000 4.647) 5.037 6.253 ( -4.490 0.000 -2.543) 5.161 6.285 ( 2.048 0.000 4.474) 4.920 6.401 ( 12.720 0.000 0.564) 12.732 6.438 ( -0.715 0.000 1.128) 1.335 6.522 ( 1.604 0.000 -2.595) 3.051 6.524 ( -2.628 0.000 -0.272) 2.642 6.717 ( 3.990 0.000 -2.311) 4.611 6.725 ( 3.824 0.000 2.886) 4.791 6.775 ( 0.955 0.000 2.966) 3.116 6.849 ( 0.482 0.000 -2.341) 2.390 6.901 ( 1.251 0.000 -0.104) 1.256 6.978 ( -1.597 0.000 -5.126) 5.369 7.004 ( -2.503 0.000 -0.074) 2.505 7.034 ( 0.476 0.000 1.429) 1.506 7.090 ( -1.154 0.000 0.109) 1.159 7.234 ( 2.237 0.000 -7.433) 7.762 7.259 ( 1.022 0.000 -0.048) 1.023 7.315 ( -1.816 0.000 0.401) 1.859 7.363 ( -0.052 0.000 -1.629) 1.630 7.443 ( 0.403 0.000 -0.394) 0.563 7.551 ( -2.390 0.000 3.191) 3.987 7.622 ( 1.580 0.000 -2.445) 2.910 7.723 ( 5.468 0.000 -6.779) 8.710 7.737 ( -0.576 0.000 0.343) 0.670 7.855 ( 1.510 0.000 1.523) 2.145 7.889 ( -1.036 0.000 0.775) 1.293 8.159 ( -7.630 0.000 -1.942) 7.873 8.188 ( 4.786 0.000 6.547) 8.110 8.431 ( -9.478 0.000 -0.787) 9.511 8.496 ( -0.940 0.000 -0.950) 1.336 8.748 ( -0.760 0.000 -2.838) 2.938 8.852 ( 2.259 0.000 -0.862) 2.418 8.891 ( -0.577 0.000 7.230) 7.253 9.104 ( 3.771 0.000 -8.399) 9.207 9.217 ( 0.762 0.000 1.053) 1.300 9.420 ( -4.685 0.000 -0.415) 4.703 9.706 ( 2.670 0.000 1.966) 3.316 9.755 ( 5.900 0.000 -1.486) 6.084 9.901 ( 4.500 0.000 -4.145) 6.118 9.970 ( -0.706 0.000 -0.041) 0.707 10.185 ( -4.096 0.000 5.654) 6.982 10.311 ( -4.242 0.000 7.842) 8.916 10.751 ( -2.063 0.000 -0.494) 2.121 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -9.983 0.000 -1.379) 10.078 0.764 ( 9.828 0.000 -6.880) 11.997 0.789 ( 17.563 0.000 3.141) 17.842 1.103 ( -5.933 0.000 -4.056) 7.187 1.174 ( -8.469 0.000 -3.012) 8.989 1.271 ( -4.860 0.000 16.168) 16.883 1.328 ( 5.720 0.000 -2.093) 6.091 1.331 ( 0.943 0.000 5.775) 5.851 1.437 ( -8.909 0.000 -5.800) 10.630 1.519 ( -1.707 0.000 -0.686) 1.840 1.558 ( -4.575 0.000 -0.825) 4.649 1.733 ( -1.004 0.000 -5.013) 5.113 1.789 ( 12.789 0.000 5.972) 14.115 1.979 ( 0.109 0.000 0.176) 0.206 1.995 ( 3.081 0.000 0.542) 3.128 2.064 ( -0.361 0.000 -0.384) 0.527 2.081 ( 1.340 0.000 -0.902) 1.615 2.094 ( 0.530 0.000 0.501) 0.729 2.116 ( -0.612 0.000 0.347) 0.704 2.191 ( 4.220 0.000 0.317) 4.232 2.341 ( 0.979 0.000 -0.008) 0.979 2.516 ( -1.939 0.000 1.313) 2.342 2.661 ( 4.166 0.000 0.845) 4.251 2.722 ( -15.449 0.000 0.058) 15.449 2.738 ( 12.068 0.000 -13.725) 18.275 2.802 ( -0.272 0.000 -8.435) 8.440 3.075 ( 0.704 0.000 3.378) 3.450 3.143 ( -2.712 0.000 12.689) 12.975 3.237 ( -6.411 0.000 10.684) 12.460 3.448 ( 0.145 0.000 -3.947) 3.949 3.565 ( -6.758 0.000 -5.017) 8.417 3.796 ( 4.397 0.000 -0.937) 4.496 3.948 ( -4.464 0.000 0.968) 4.568 4.095 ( 0.334 0.000 -1.643) 1.677 4.218 ( 0.351 0.000 0.069) 0.357 4.356 ( 1.247 0.000 0.383) 1.305 4.863 ( -0.972 0.000 0.671) 1.181 4.942 ( -0.324 0.000 0.534) 0.625 5.259 ( -0.365 0.000 1.528) 1.571 5.346 ( -2.282 0.000 -1.447) 2.702 5.673 ( 0.778 0.000 0.304) 0.835 5.703 ( 0.699 0.000 -1.481) 1.637 5.761 ( 0.636 0.000 2.166) 2.258 5.922 ( -1.198 0.000 -1.080) 1.613 6.116 ( 1.850 0.000 0.274) 1.870 6.127 ( 5.499 0.000 -3.066) 6.296 6.170 ( -3.152 0.000 -1.189) 3.368 6.210 ( 1.595 0.000 3.424) 3.777 6.311 ( 0.092 0.000 2.891) 2.892 6.383 ( -2.103 0.000 -2.472) 3.245 6.459 ( -1.920 0.000 0.864) 2.105 6.580 ( 2.063 0.000 0.711) 2.182 6.633 ( 6.804 0.000 -0.516) 6.824 6.761 ( 1.881 0.000 -0.696) 2.006 6.787 ( 1.543 0.000 0.814) 1.745 6.805 ( 0.902 0.000 -1.313) 1.593 6.852 ( 0.233 0.000 -0.945) 0.974 6.938 ( 1.712 0.000 -0.609) 1.818 6.947 ( -0.571 0.000 -0.187) 0.601 6.954 ( -1.359 0.000 -0.166) 1.369 7.046 ( -0.185 0.000 2.623) 2.629 7.060 ( -1.223 0.000 -1.260) 1.756 7.083 ( -8.496 0.000 1.181) 8.577 7.276 ( 0.501 0.000 -0.035) 0.502 7.358 ( 0.070 0.000 -1.213) 1.215 7.373 ( 2.890 0.000 -3.967) 4.908 7.520 ( -1.182 0.000 1.555) 1.953 7.576 ( 10.508 0.000 4.205) 11.318 7.640 ( 0.641 0.000 -1.010) 1.196 7.726 ( -0.411 0.000 0.274) 0.494 7.781 ( -2.993 0.000 -4.607) 5.494 7.827 ( -2.204 0.000 -0.858) 2.365 7.911 ( 1.008 0.000 3.437) 3.581 8.031 ( 0.629 0.000 0.180) 0.654 8.195 ( -10.558 0.000 -1.252) 10.633 8.310 ( 2.837 0.000 5.348) 6.054 8.541 ( 4.435 0.000 -0.824) 4.511 8.658 ( -5.830 0.000 -3.844) 6.983 8.882 ( 1.274 0.000 -2.593) 2.889 8.904 ( -0.164 0.000 3.321) 3.325 9.151 ( 1.856 0.000 -1.822) 2.601 9.232 ( 0.351 0.000 1.547) 1.586 9.343 ( -2.250 0.000 -0.872) 2.413 9.760 ( 1.505 0.000 1.327) 2.006 9.871 ( 4.226 0.000 -0.823) 4.305 9.966 ( 2.103 0.000 -1.663) 2.681 9.968 ( 1.623 0.000 -0.289) 1.649 10.099 ( -4.821 0.000 1.314) 4.997 10.257 ( -2.075 0.000 2.271) 3.076 10.710 ( -1.343 0.000 -0.303) 1.377 ======================= Grid point 5 (4/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 0.000 19.710 0.000) 19.710 0.472 ( 0.000 23.707 0.000) 23.707 0.817 ( 0.000 41.290 0.000) 41.290 1.157 ( 0.000 0.206 0.000) 0.206 1.199 ( 0.000 -3.935 0.000) 3.935 1.294 ( 0.000 11.932 0.000) 11.932 1.320 ( 0.000 5.317 0.000) 5.317 1.572 ( 0.000 -3.662 0.000) 3.662 1.703 ( 0.000 7.891 0.000) 7.891 1.723 ( 0.000 7.332 0.000) 7.332 1.793 ( 0.000 3.947 0.000) 3.947 1.934 ( 0.000 2.526 0.000) 2.526 1.963 ( 0.000 8.478 0.000) 8.478 1.996 ( 0.000 9.927 0.000) 9.927 2.078 ( 0.000 7.570 0.000) 7.570 2.151 ( 0.000 12.768 0.000) 12.768 2.174 ( 0.000 2.872 0.000) 2.872 2.209 ( 0.000 9.477 0.000) 9.477 2.233 ( 0.000 7.668 0.000) 7.668 2.237 ( 0.000 4.739 0.000) 4.739 2.402 ( 0.000 11.409 0.000) 11.409 2.448 ( 0.000 2.175 0.000) 2.175 2.495 ( 0.000 10.252 0.000) 10.252 2.550 ( 0.000 4.541 0.000) 4.541 2.652 ( 0.000 3.748 0.000) 3.748 2.882 ( 0.000 5.543 0.000) 5.543 2.885 ( 0.000 0.262 0.000) 0.262 3.299 ( 0.000 0.231 0.000) 0.231 3.581 ( 0.000 -2.622 0.000) 2.622 3.623 ( 0.000 -0.154 0.000) 0.154 3.720 ( 0.000 -2.831 0.000) 2.831 3.848 ( 0.000 -4.041 0.000) 4.041 3.966 ( 0.000 -2.650 0.000) 2.650 4.051 ( 0.000 -1.418 0.000) 1.418 4.168 ( 0.000 -3.496 0.000) 3.496 4.198 ( 0.000 -2.752 0.000) 2.752 4.802 ( 0.000 -2.277 0.000) 2.277 4.945 ( 0.000 -6.597 0.000) 6.597 5.196 ( 0.000 -0.964 0.000) 0.964 5.389 ( 0.000 -10.730 0.000) 10.730 5.637 ( 0.000 -1.763 0.000) 1.763 5.654 ( 0.000 -6.581 0.000) 6.581 5.930 ( 0.000 -2.497 0.000) 2.497 6.003 ( 0.000 -3.780 0.000) 3.780 6.074 ( 0.000 -0.816 0.000) 0.816 6.122 ( 0.000 4.678 0.000) 4.678 6.209 ( 0.000 7.337 0.000) 7.337 6.232 ( 0.000 10.415 0.000) 10.415 6.282 ( 0.000 0.870 0.000) 0.870 6.419 ( 0.000 4.437 0.000) 4.437 6.492 ( 0.000 10.441 0.000) 10.441 6.589 ( 0.000 2.191 0.000) 2.191 6.609 ( 0.000 -3.316 0.000) 3.316 6.621 ( 0.000 6.007 0.000) 6.007 6.699 ( 0.000 3.760 0.000) 3.760 6.859 ( 0.000 1.312 0.000) 1.312 6.868 ( 0.000 -1.696 0.000) 1.696 6.915 ( 0.000 -0.498 0.000) 0.498 6.977 ( 0.000 -0.751 0.000) 0.751 7.047 ( 0.000 2.405 0.000) 2.405 7.105 ( 0.000 1.406 0.000) 1.406 7.145 ( 0.000 2.916 0.000) 2.916 7.222 ( 0.000 2.875 0.000) 2.875 7.254 ( 0.000 -2.262 0.000) 2.262 7.347 ( 0.000 7.888 0.000) 7.888 7.473 ( 0.000 5.000 0.000) 5.000 7.504 ( 0.000 0.221 0.000) 0.221 7.574 ( 0.000 2.475 0.000) 2.475 7.598 ( 0.000 0.288 0.000) 0.288 7.748 ( 0.000 0.600 0.000) 0.600 7.846 ( 0.000 0.928 0.000) 0.928 7.896 ( 0.000 -0.882 0.000) 0.882 7.902 ( 0.000 1.221 0.000) 1.221 8.145 ( 0.000 3.749 0.000) 3.749 8.463 ( 0.000 -0.023 0.000) 0.023 8.477 ( 0.000 2.428 0.000) 2.428 8.649 ( 0.000 -2.904 0.000) 2.904 8.652 ( 0.000 -0.946 0.000) 0.946 8.801 ( 0.000 -2.234 0.000) 2.234 9.018 ( 0.000 -1.107 0.000) 1.107 9.171 ( 0.000 -2.956 0.000) 2.956 9.192 ( 0.000 -1.569 0.000) 1.569 9.456 ( 0.000 -3.032 0.000) 3.032 9.536 ( 0.000 -1.415 0.000) 1.415 9.643 ( 0.000 -3.663 0.000) 3.663 9.682 ( 0.000 -2.994 0.000) 2.994 9.846 ( 0.000 -4.205 0.000) 4.205 9.949 ( 0.000 -2.869 0.000) 2.869 10.299 ( 0.000 -3.720 0.000) 3.720 10.740 ( 0.000 -3.412 0.000) 3.412 ======================= Grid point 6 (5/56) ======================= q-point: ( 0.20 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 12.792 13.719 -0.488) 18.764 0.655 ( 15.372 16.371 1.249) 22.492 0.926 ( -15.749 1.062 -0.716) 15.801 1.145 ( 20.599 23.261 4.271) 31.363 1.229 ( 6.050 3.358 1.690) 7.123 1.294 ( 2.864 11.561 -9.653) 15.332 1.428 ( 2.547 11.838 4.775) 13.016 1.469 ( -7.134 1.894 2.799) 7.894 1.655 ( -2.777 6.375 1.452) 7.103 1.664 ( -5.935 6.143 0.897) 8.588 1.719 ( -7.921 3.624 -3.978) 9.576 1.826 ( -9.142 7.945 2.556) 12.379 1.915 ( -2.437 5.580 -1.105) 6.188 2.004 ( 1.314 7.942 1.331) 8.159 2.061 ( -3.155 2.710 -1.649) 4.474 2.129 ( -1.370 6.424 -0.148) 6.570 2.167 ( -1.048 7.079 0.957) 7.219 2.202 ( 0.250 8.352 -2.235) 8.650 2.227 ( -1.038 9.282 0.695) 9.366 2.316 ( -6.087 6.733 -1.985) 9.292 2.376 ( 3.824 4.505 4.322) 7.321 2.407 ( -0.613 8.579 -0.429) 8.611 2.536 ( 10.444 9.593 -4.339) 14.830 2.621 ( 8.289 3.234 -5.494) 10.457 2.683 ( 7.077 3.622 -7.552) 10.965 2.995 ( 7.181 2.707 15.772) 17.540 3.040 ( 4.652 1.418 2.424) 5.434 3.312 ( -8.591 0.251 -8.262) 11.922 3.361 ( -10.277 0.024 0.520) 10.290 3.477 ( -10.810 -1.516 5.513) 12.229 3.666 ( -1.328 -2.212 4.555) 5.235 3.814 ( -6.970 -2.098 -3.845) 8.232 3.965 ( 0.297 -3.117 -0.594) 3.186 4.060 ( 1.460 -2.388 -4.786) 5.544 4.181 ( 0.431 -2.718 0.264) 2.765 4.261 ( 4.292 -3.283 1.499) 5.608 4.819 ( 0.214 -3.748 2.248) 4.375 4.914 ( -1.802 -5.593 -0.230) 5.880 5.203 ( 0.271 -2.585 0.834) 2.730 5.346 ( -2.894 -7.129 -1.197) 7.787 5.625 ( 1.154 -2.547 -2.854) 3.995 5.673 ( -0.353 -3.207 5.100) 6.035 5.946 ( 1.082 2.289 -3.960) 4.700 5.991 ( 2.194 6.396 0.653) 6.793 6.111 ( 0.193 3.962 -3.440) 5.251 6.137 ( 1.395 4.448 0.039) 4.662 6.210 ( 2.182 3.007 3.519) 5.117 6.265 ( 1.531 6.108 2.372) 6.728 6.313 ( -0.639 2.300 -0.892) 2.548 6.405 ( 2.620 2.341 2.935) 4.578 6.496 ( -2.435 -0.898 1.126) 2.829 6.515 ( -3.760 6.497 -3.024) 8.093 6.614 ( 2.737 5.470 -1.351) 6.264 6.682 ( 3.710 -2.554 -1.462) 4.736 6.767 ( 3.906 4.051 3.223) 6.486 6.815 ( -1.224 -0.141 0.289) 1.265 6.887 ( -1.630 4.321 1.330) 4.805 6.908 ( 1.640 1.533 2.131) 3.096 6.975 ( 0.045 -0.025 -1.978) 1.978 7.043 ( -3.970 3.514 -3.416) 6.307 7.054 ( -0.356 2.134 1.695) 2.748 7.088 ( -1.728 1.800 -0.328) 2.517 7.255 ( 0.581 -0.909 -2.632) 2.845 7.281 ( 1.264 0.461 -3.099) 3.379 7.336 ( -0.278 6.267 -1.318) 6.410 7.372 ( -4.694 2.181 0.679) 5.220 7.480 ( -0.853 0.850 2.298) 2.594 7.561 ( -1.607 1.106 1.688) 2.580 7.655 ( 3.897 4.195 -1.343) 5.882 7.736 ( -1.071 0.145 0.425) 1.161 7.812 ( -2.473 4.892 -2.839) 6.173 7.866 ( -0.473 -0.518 -2.285) 2.390 7.897 ( 1.844 1.855 1.719) 3.130 8.212 ( 5.167 2.743 3.998) 7.085 8.247 ( -11.536 6.130 -2.196) 13.247 8.447 ( -8.507 1.549 -1.824) 8.837 8.502 ( -1.032 0.540 -0.321) 1.208 8.734 ( 0.492 -1.737 -2.881) 3.400 8.831 ( 2.313 -2.091 -1.601) 3.505 8.916 ( -4.955 1.990 8.625) 10.144 9.087 ( 2.868 -1.720 -10.186) 10.721 9.187 ( 0.799 -2.787 2.062) 3.558 9.392 ( -4.645 -2.824 -0.002) 5.436 9.671 ( 2.850 -3.497 1.251) 4.681 9.716 ( 5.533 -3.863 -1.209) 6.855 9.844 ( 5.887 -5.986 -3.657) 9.158 9.934 ( -0.253 -4.996 1.450) 5.208 9.983 ( 5.037 -11.274 8.478) 14.979 10.267 ( -2.898 -3.645 1.174) 4.802 10.717 ( -1.904 -3.193 -0.321) 3.731 ======================= Grid point 7 (6/56) ======================= q-point: ( 0.40 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -8.148 8.765 -0.229) 11.969 0.796 ( 8.639 5.665 -3.566) 10.929 0.986 ( 15.190 13.631 0.849) 20.427 1.196 ( -7.134 4.670 5.473) 10.132 1.303 ( 2.088 11.383 -5.719) 12.909 1.326 ( 3.771 3.561 -0.951) 5.274 1.401 ( -10.153 11.222 2.308) 15.308 1.472 ( -6.071 6.524 -1.822) 9.096 1.537 ( -1.142 15.286 4.864) 16.082 1.610 ( -2.039 6.327 1.025) 6.726 1.683 ( -1.311 10.908 -0.368) 10.993 1.787 ( -5.741 6.279 -3.028) 9.030 1.871 ( 7.652 8.963 2.075) 11.966 2.000 ( 9.893 5.271 2.449) 11.474 2.063 ( 2.041 5.200 -0.101) 5.587 2.101 ( 0.604 2.843 -2.174) 3.630 2.129 ( 0.521 6.157 -0.469) 6.196 2.176 ( 0.101 6.881 0.850) 6.934 2.213 ( -0.865 11.264 -0.387) 11.304 2.274 ( 2.664 8.250 0.745) 8.701 2.415 ( -0.079 7.247 0.216) 7.251 2.538 ( 1.073 2.208 2.967) 3.852 2.677 ( 2.727 1.676 0.124) 3.203 2.754 ( -11.891 3.425 -1.206) 12.433 2.796 ( -7.944 3.737 -5.132) 10.169 2.846 ( 15.063 6.375 -17.293) 23.803 3.074 ( 0.827 -0.148 3.558) 3.656 3.168 ( -6.103 2.629 13.002) 14.602 3.247 ( -3.585 1.300 11.226) 11.856 3.426 ( 0.605 -2.146 -3.690) 4.311 3.556 ( -6.355 -0.596 -4.685) 7.917 3.786 ( 4.719 -0.894 -1.369) 4.994 3.915 ( -4.738 -3.208 1.149) 5.836 4.065 ( 0.232 -2.960 -1.838) 3.493 4.190 ( 0.304 -2.712 0.098) 2.731 4.324 ( 1.431 -2.967 0.384) 3.316 4.798 ( -1.358 -5.916 -0.132) 6.071 4.913 ( 0.600 -2.721 0.712) 2.876 5.208 ( 0.046 -3.234 0.432) 3.263 5.299 ( -1.212 -4.181 -0.852) 4.436 5.649 ( 1.155 -3.338 -1.376) 3.791 5.688 ( 0.351 -0.449 2.574) 2.637 5.926 ( -0.358 12.617 -1.168) 12.676 6.059 ( -0.786 9.266 -1.422) 9.407 6.128 ( 4.998 1.747 -1.109) 5.409 6.177 ( 2.251 4.264 0.639) 4.864 6.249 ( -1.190 5.454 -1.001) 5.671 6.281 ( 0.291 -0.330 3.100) 3.131 6.294 ( 1.159 3.777 3.349) 5.179 6.394 ( -5.053 4.469 -4.652) 8.194 6.479 ( 0.143 1.129 0.084) 1.141 6.496 ( 2.061 -4.723 2.249) 5.623 6.664 ( 1.331 0.838 0.229) 1.589 6.740 ( 2.427 -1.742 -1.796) 3.486 6.821 ( 0.773 -2.440 0.160) 2.564 6.845 ( 2.448 5.641 1.643) 6.365 6.879 ( 1.318 6.319 -1.895) 6.728 6.941 ( 0.335 1.956 0.979) 2.213 6.972 ( -0.309 1.799 -1.047) 2.105 6.985 ( -0.375 1.591 -0.985) 1.908 7.022 ( -2.216 -1.196 1.823) 3.109 7.061 ( -3.438 2.270 0.303) 4.131 7.133 ( -4.297 2.871 0.532) 5.195 7.298 ( 1.026 -4.038 -1.561) 4.449 7.322 ( -0.491 4.863 -0.122) 4.890 7.410 ( 2.606 3.026 -3.892) 5.576 7.486 ( -0.470 -2.429 2.326) 3.396 7.588 ( 5.205 0.570 1.451) 5.433 7.682 ( -2.299 1.407 2.419) 3.622 7.736 ( 2.384 3.839 -0.217) 4.524 7.807 ( -0.303 1.889 -2.277) 2.974 7.828 ( -2.168 -0.018 -3.409) 4.040 7.931 ( 0.291 1.600 3.629) 3.977 8.082 ( -2.609 3.419 -1.600) 4.589 8.247 ( -7.647 5.316 -0.774) 9.346 8.324 ( 2.759 1.352 5.209) 6.048 8.546 ( 4.308 0.533 -0.230) 4.347 8.660 ( -5.424 0.002 -4.023) 6.754 8.862 ( 1.294 -1.858 -2.305) 3.231 8.895 ( -0.584 -0.952 3.514) 3.687 9.113 ( 1.083 -3.883 -2.394) 4.688 9.216 ( 1.191 -1.495 2.077) 2.822 9.313 ( -2.508 -2.868 -0.866) 3.907 9.726 ( 1.540 -3.371 1.118) 3.871 9.824 ( 4.548 -4.937 -1.278) 6.834 9.914 ( 1.821 -5.311 -1.826) 5.904 9.922 ( -0.207 -4.709 0.631) 4.755 10.014 ( -1.602 -7.066 2.157) 7.560 10.218 ( -1.676 -3.488 0.968) 3.989 10.680 ( -1.236 -2.854 -0.209) 3.117 ======================= Grid point 10 (7/56) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 20.798 0.000) 20.798 0.908 ( 0.000 19.720 0.000) 19.720 1.180 ( 0.000 3.298 0.000) 3.298 1.212 ( 0.000 6.341 0.000) 6.341 1.455 ( 0.000 9.199 0.000) 9.199 1.563 ( 0.000 14.688 0.000) 14.688 1.573 ( 0.000 3.419 0.000) 3.419 1.609 ( 0.000 37.622 0.000) 37.622 1.846 ( 0.000 8.436 0.000) 8.436 1.880 ( 0.000 4.739 0.000) 4.739 1.920 ( 0.000 9.189 0.000) 9.189 2.005 ( 0.000 5.829 0.000) 5.829 2.151 ( 0.000 3.857 0.000) 3.857 2.152 ( 0.000 8.501 0.000) 8.501 2.219 ( 0.000 7.919 0.000) 7.919 2.225 ( 0.000 3.027 0.000) 3.027 2.335 ( 0.000 4.552 0.000) 4.552 2.426 ( 0.000 12.410 0.000) 12.410 2.469 ( 0.000 15.799 0.000) 15.799 2.487 ( 0.000 1.835 0.000) 1.835 2.491 ( 0.000 18.389 0.000) 18.389 2.703 ( 0.000 9.763 0.000) 9.763 2.705 ( 0.000 18.977 0.000) 18.977 2.773 ( 0.000 14.714 0.000) 14.714 2.775 ( 0.000 8.885 0.000) 8.885 2.920 ( 0.000 5.899 0.000) 5.899 3.046 ( 0.000 10.596 0.000) 10.596 3.335 ( 0.000 4.764 0.000) 4.764 3.498 ( 0.000 -5.932 0.000) 5.932 3.620 ( 0.000 -0.079 0.000) 0.079 3.648 ( 0.000 -4.143 0.000) 4.143 3.738 ( 0.000 -6.865 0.000) 6.865 3.900 ( 0.000 -3.704 0.000) 3.704 4.032 ( 0.000 0.181 0.000) 0.181 4.070 ( 0.000 -6.292 0.000) 6.292 4.128 ( 0.000 -4.213 0.000) 4.213 4.744 ( 0.000 -3.418 0.000) 3.418 4.781 ( 0.000 -8.802 0.000) 8.802 5.176 ( 0.000 -0.991 0.000) 0.991 5.237 ( 0.000 -4.777 0.000) 4.777 5.553 ( 0.000 -3.587 0.000) 3.587 5.641 ( 0.000 1.518 0.000) 1.518 5.879 ( 0.000 -2.390 0.000) 2.390 5.892 ( 0.000 -6.781 0.000) 6.781 6.040 ( 0.000 -1.685 0.000) 1.685 6.196 ( 0.000 -0.832 0.000) 0.832 6.259 ( 0.000 4.586 0.000) 4.586 6.345 ( 0.000 5.365 0.000) 5.365 6.446 ( 0.000 3.772 0.000) 3.772 6.511 ( 0.000 4.083 0.000) 4.083 6.532 ( 0.000 -3.863 0.000) 3.863 6.582 ( 0.000 5.653 0.000) 5.653 6.750 ( 0.000 4.927 0.000) 4.927 6.755 ( 0.000 2.581 0.000) 2.581 6.771 ( 0.000 7.783 0.000) 7.783 6.861 ( 0.000 1.322 0.000) 1.322 6.863 ( 0.000 2.615 0.000) 2.615 6.911 ( 0.000 -0.297 0.000) 0.297 7.022 ( 0.000 4.092 0.000) 4.092 7.092 ( 0.000 1.523 0.000) 1.523 7.167 ( 0.000 5.326 0.000) 5.326 7.193 ( 0.000 2.603 0.000) 2.603 7.278 ( 0.000 4.681 0.000) 4.681 7.281 ( 0.000 3.000 0.000) 3.000 7.522 ( 0.000 2.041 0.000) 2.041 7.528 ( 0.000 7.821 0.000) 7.821 7.546 ( 0.000 3.785 0.000) 3.785 7.618 ( 0.000 1.462 0.000) 1.462 7.619 ( 0.000 2.092 0.000) 2.092 7.770 ( 0.000 1.854 0.000) 1.854 7.837 ( 0.000 -1.728 0.000) 1.728 7.909 ( 0.000 2.260 0.000) 2.260 7.931 ( 0.000 1.792 0.000) 1.792 8.245 ( 0.000 6.124 0.000) 6.124 8.454 ( 0.000 -1.219 0.000) 1.219 8.517 ( 0.000 -0.353 0.000) 0.353 8.581 ( 0.000 -2.315 0.000) 2.315 8.625 ( 0.000 -1.699 0.000) 1.699 8.739 ( 0.000 -3.942 0.000) 3.942 8.994 ( 0.000 -1.082 0.000) 1.082 9.095 ( 0.000 -4.546 0.000) 4.546 9.148 ( 0.000 -2.903 0.000) 2.903 9.375 ( 0.000 -5.039 0.000) 5.039 9.496 ( 0.000 -2.655 0.000) 2.655 9.544 ( 0.000 -6.082 0.000) 6.082 9.601 ( 0.000 -5.203 0.000) 5.203 9.733 ( 0.000 -6.838 0.000) 6.838 9.877 ( 0.000 -4.152 0.000) 4.152 10.211 ( 0.000 -4.744 0.000) 4.744 10.652 ( 0.000 -5.272 0.000) 5.272 ======================= Grid point 11 (8/56) ======================= q-point: ( 0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 6.919 17.319 0.792) 18.667 0.971 ( 3.073 12.779 1.863) 13.275 1.055 ( -4.224 13.556 -0.499) 14.208 1.270 ( 3.879 4.950 -1.809) 6.544 1.463 ( -8.735 5.822 2.764) 10.855 1.494 ( 5.421 8.703 -10.397) 14.602 1.665 ( 5.717 12.069 6.212) 14.729 1.754 ( -0.756 11.354 -0.500) 11.390 1.807 ( -0.421 14.967 -0.698) 14.989 1.850 ( 6.090 19.158 -0.905) 20.123 1.867 ( -5.583 9.152 2.992) 11.130 1.981 ( -4.847 9.297 3.234) 10.972 2.065 ( -0.987 5.379 3.646) 6.573 2.144 ( -4.724 6.139 0.789) 7.787 2.177 ( 0.205 7.826 -1.343) 7.943 2.225 ( -3.615 5.474 -1.676) 6.771 2.295 ( -1.714 3.684 -2.271) 4.655 2.418 ( -2.075 13.694 -2.176) 14.020 2.440 ( 0.755 9.072 0.278) 9.108 2.507 ( 3.147 12.566 3.389) 13.390 2.592 ( -3.211 14.321 -0.022) 14.677 2.651 ( 4.154 13.777 -2.249) 14.564 2.693 ( 0.550 13.687 3.044) 14.032 2.786 ( 3.062 8.673 -2.415) 9.510 2.845 ( 9.215 14.521 -16.118) 23.571 3.021 ( 4.004 1.075 7.773) 8.810 3.130 ( 4.054 6.530 7.490) 10.732 3.344 ( -7.830 3.666 -4.021) 9.536 3.362 ( -7.205 0.018 0.195) 7.207 3.454 ( -7.890 0.129 4.456) 9.062 3.616 ( -2.461 -2.434 4.444) 5.632 3.766 ( -1.649 -2.467 -1.663) 3.402 3.882 ( -0.547 -4.925 -2.127) 5.393 3.999 ( -0.240 -3.633 -4.771) 6.001 4.108 ( 0.752 -4.493 0.403) 4.573 4.184 ( 4.337 -4.099 1.693) 6.203 4.713 ( -2.540 -6.600 -0.654) 7.102 4.804 ( 1.893 -5.027 1.079) 5.479 5.169 ( -0.432 -1.087 -0.135) 1.177 5.228 ( -0.825 -4.641 -0.280) 4.722 5.565 ( 1.426 -2.547 -0.661) 2.993 5.660 ( 1.069 0.960 2.589) 2.961 5.906 ( 4.985 -2.881 -1.232) 5.888 5.998 ( 7.001 -5.742 -0.350) 9.061 6.097 ( 5.350 -2.081 -3.395) 6.669 6.211 ( 0.511 -0.491 2.319) 2.425 6.275 ( 1.224 6.240 -0.167) 6.361 6.333 ( -1.230 3.416 0.667) 3.692 6.448 ( 0.678 -0.583 1.362) 1.629 6.484 ( -2.687 4.398 1.004) 5.251 6.501 ( -2.690 5.162 -0.743) 5.868 6.603 ( 0.572 2.585 0.575) 2.709 6.696 ( -0.369 3.732 -4.877) 6.152 6.750 ( -1.024 8.552 0.071) 8.614 6.787 ( -1.445 -0.923 0.132) 1.720 6.842 ( 3.118 1.706 3.210) 4.789 6.936 ( 1.980 0.251 0.288) 2.017 6.956 ( 3.752 4.563 3.177) 6.707 7.022 ( 0.130 3.581 -1.157) 3.765 7.098 ( 0.223 1.243 0.055) 1.264 7.114 ( -2.775 4.980 -0.242) 5.706 7.187 ( -2.181 6.959 -2.098) 7.588 7.243 ( -4.037 2.711 -0.270) 4.871 7.330 ( 1.543 2.746 -1.730) 3.593 7.395 ( -3.378 1.082 -1.644) 3.909 7.490 ( -2.743 3.865 0.940) 4.832 7.520 ( -1.917 7.593 1.701) 8.014 7.582 ( -1.762 1.071 0.484) 2.118 7.744 ( 2.986 1.735 -0.412) 3.478 7.760 ( 1.473 3.900 1.910) 4.586 7.833 ( -0.583 -1.294 -0.596) 1.539 7.884 ( -2.690 2.655 -0.082) 3.780 7.939 ( 1.890 2.082 -1.667) 3.269 8.283 ( 1.817 3.762 5.913) 7.240 8.320 ( -9.322 1.335 -3.258) 9.965 8.492 ( -5.680 2.794 -3.245) 7.113 8.509 ( 0.263 -0.185 1.040) 1.088 8.679 ( 1.738 -3.571 -2.663) 4.781 8.775 ( 2.725 -3.487 -1.118) 4.565 8.941 ( -6.976 0.343 9.595) 11.869 9.040 ( -0.550 -2.969 -11.621) 12.007 9.124 ( 1.785 -3.193 1.453) 3.936 9.317 ( -4.370 -4.514 1.586) 6.480 9.574 ( 3.157 -6.378 -1.046) 7.193 9.617 ( 4.956 -5.751 0.252) 7.596 9.686 ( 6.152 -8.541 1.087) 10.582 9.762 ( 1.541 -8.905 2.034) 9.263 9.881 ( 0.563 -3.971 0.677) 4.068 10.183 ( -2.364 -4.414 0.001) 5.007 10.635 ( -1.477 -4.988 -0.161) 5.205 ======================= Grid point 12 (9/56) ======================= q-point: ( 0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -3.941 14.142 -0.489) 14.689 0.977 ( 2.871 12.201 0.588) 12.548 1.231 ( 12.930 11.054 0.297) 17.013 1.333 ( -1.888 7.060 2.496) 7.723 1.348 ( 2.121 5.701 -1.013) 6.166 1.567 ( -3.463 9.694 -5.352) 11.602 1.609 ( -1.284 10.790 -4.103) 11.615 1.650 ( -7.586 9.706 1.593) 12.421 1.736 ( -3.005 7.260 1.105) 7.935 1.796 ( -1.219 9.609 0.935) 9.731 1.893 ( 0.709 10.206 6.678) 12.217 2.014 ( -4.258 9.545 2.997) 10.873 2.049 ( -3.567 12.124 -2.625) 12.908 2.138 ( 0.133 4.050 -1.096) 4.198 2.176 ( 0.362 5.855 -0.614) 5.898 2.257 ( 0.567 7.236 -1.633) 7.439 2.305 ( 18.071 16.474 1.913) 24.527 2.387 ( -0.314 14.283 -0.758) 14.307 2.469 ( 3.208 10.680 -0.770) 11.178 2.551 ( -0.149 19.701 -0.050) 19.702 2.581 ( 0.799 7.139 2.741) 7.689 2.651 ( -1.530 13.904 4.031) 14.557 2.762 ( 1.403 9.016 -2.373) 9.428 2.836 ( 2.150 4.315 -4.936) 6.900 2.909 ( -20.023 9.715 -2.671) 22.415 3.034 ( 12.711 10.708 -14.519) 22.069 3.067 ( 0.069 -0.023 4.437) 4.437 3.233 ( -4.381 2.652 9.477) 10.772 3.302 ( -2.162 4.691 9.462) 10.780 3.397 ( -1.849 1.227 -2.165) 3.101 3.557 ( -1.793 1.239 -0.154) 2.185 3.764 ( 2.715 -1.499 -4.153) 5.183 3.839 ( -3.393 -3.640 2.113) 5.406 3.987 ( -0.081 -4.710 -2.135) 5.172 4.117 ( 0.181 -4.641 0.240) 4.651 4.252 ( 1.729 -4.087 0.339) 4.450 4.668 ( -1.247 -6.612 -0.483) 6.746 4.843 ( 1.173 -4.282 0.592) 4.479 5.164 ( -0.067 -1.299 0.071) 1.303 5.209 ( -0.707 -4.399 -0.308) 4.466 5.594 ( 1.083 -1.986 -0.232) 2.273 5.688 ( 0.850 0.694 1.311) 1.710 6.017 ( 4.748 -1.303 -2.472) 5.509 6.135 ( 5.529 -5.317 0.918) 7.726 6.178 ( 0.413 -4.739 1.257) 4.920 6.200 ( 0.823 4.414 -1.969) 4.903 6.297 ( 0.408 6.637 -0.671) 6.683 6.333 ( 0.757 -2.478 1.276) 2.888 6.400 ( -3.835 4.210 0.299) 5.703 6.425 ( -3.240 5.242 1.384) 6.316 6.504 ( 2.232 3.015 0.156) 3.755 6.592 ( -1.094 8.175 -0.878) 8.294 6.716 ( 2.699 1.515 -2.958) 4.282 6.747 ( -0.421 6.080 1.776) 6.348 6.766 ( -0.584 -2.069 -0.002) 2.150 6.916 ( 2.998 -0.668 2.733) 4.112 6.981 ( 2.141 1.734 -0.652) 2.831 6.998 ( -0.414 3.039 0.352) 3.087 7.016 ( -0.199 4.809 2.560) 5.452 7.057 ( -3.049 5.134 0.667) 6.008 7.070 ( -3.680 5.301 -3.641) 7.409 7.123 ( -3.047 4.161 -1.130) 5.279 7.187 ( 3.293 4.185 0.016) 5.325 7.272 ( -3.013 3.213 -0.659) 4.454 7.440 ( -0.408 -0.422 1.432) 1.548 7.464 ( 1.384 3.266 -2.573) 4.382 7.468 ( -1.924 5.682 0.166) 6.001 7.611 ( 4.397 2.199 0.659) 4.960 7.704 ( -3.801 2.216 2.261) 4.946 7.796 ( -0.749 -1.698 0.403) 1.899 7.839 ( -0.990 3.377 0.609) 3.572 7.874 ( 3.768 4.607 -3.685) 7.000 7.959 ( -0.445 1.120 1.236) 1.727 8.132 ( -5.579 1.746 -1.493) 6.034 8.361 ( 1.072 2.971 4.992) 5.907 8.370 ( -2.901 5.683 -1.794) 6.628 8.555 ( 3.514 -0.023 0.738) 3.591 8.645 ( -3.491 -1.716 -3.909) 5.514 8.819 ( 1.751 -2.485 -1.927) 3.599 8.871 ( -2.111 -1.278 4.163) 4.840 9.011 ( -0.397 -5.910 -2.934) 6.610 9.179 ( 2.743 -2.396 1.254) 3.852 9.244 ( -3.170 -3.820 0.316) 4.974 9.637 ( 2.194 -5.663 0.282) 6.079 9.684 ( 2.305 -8.587 -1.667) 9.046 9.758 ( 0.244 -9.815 1.214) 9.893 9.785 ( 1.132 -8.749 -0.012) 8.822 9.900 ( 0.536 -4.522 0.762) 4.617 10.140 ( -1.437 -4.063 0.118) 4.311 10.606 ( -0.963 -4.499 -0.100) 4.602 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 17.816 0.000) 17.816 1.199 ( 0.000 11.993 0.000) 11.993 1.313 ( 0.000 9.342 0.000) 9.342 1.444 ( 0.000 16.041 0.000) 16.041 1.666 ( 0.000 8.883 0.000) 8.883 1.689 ( 0.000 10.537 0.000) 10.537 1.832 ( 0.000 12.592 0.000) 12.592 1.961 ( 0.000 5.514 0.000) 5.514 1.987 ( 0.000 6.388 0.000) 6.388 2.029 ( 0.000 3.912 0.000) 3.912 2.134 ( 0.000 7.854 0.000) 7.854 2.197 ( 0.000 1.732 0.000) 1.732 2.249 ( 0.000 3.881 0.000) 3.881 2.293 ( 0.000 7.176 0.000) 7.176 2.346 ( 0.000 4.536 0.000) 4.536 2.372 ( 0.000 18.429 0.000) 18.429 2.434 ( 0.000 13.857 0.000) 13.857 2.534 ( 0.000 4.212 0.000) 4.212 2.642 ( 0.000 8.651 0.000) 8.651 2.749 ( 0.000 11.860 0.000) 11.860 2.809 ( 0.000 8.721 0.000) 8.721 2.877 ( 0.000 7.133 0.000) 7.133 2.919 ( 0.000 3.648 0.000) 3.648 2.924 ( 0.000 10.317 0.000) 10.317 3.131 ( 0.000 21.038 0.000) 21.038 3.218 ( 0.000 17.980 0.000) 17.980 3.293 ( 0.000 14.292 0.000) 14.292 3.359 ( 0.000 -7.236 0.000) 7.236 3.456 ( 0.000 0.550 0.000) 0.550 3.585 ( 0.000 -0.675 0.000) 0.675 3.624 ( 0.000 0.797 0.000) 0.797 3.668 ( 0.000 6.742 0.000) 6.742 3.841 ( 0.000 -1.302 0.000) 1.302 3.940 ( 0.000 -6.056 0.000) 6.056 4.041 ( 0.000 -4.338 0.000) 4.338 4.081 ( 0.000 5.201 0.000) 5.201 4.636 ( 0.000 -5.687 0.000) 5.687 4.676 ( 0.000 -3.313 0.000) 3.313 5.161 ( 0.000 -0.399 0.000) 0.399 5.178 ( 0.000 -1.686 0.000) 1.686 5.512 ( 0.000 -0.612 0.000) 0.612 5.690 ( 0.000 3.414 0.000) 3.414 5.762 ( 0.000 -6.026 0.000) 6.026 5.846 ( 0.000 -0.845 0.000) 0.845 6.022 ( 0.000 -0.178 0.000) 0.178 6.148 ( 0.000 -2.633 0.000) 2.633 6.372 ( 0.000 3.064 0.000) 3.064 6.405 ( 0.000 -0.066 0.000) 0.066 6.425 ( 0.000 -0.612 0.000) 0.612 6.483 ( 0.000 0.212 0.000) 0.212 6.565 ( 0.000 1.343 0.000) 1.343 6.711 ( 0.000 1.900 0.000) 1.900 6.773 ( 0.000 1.628 0.000) 1.628 6.794 ( 0.000 0.597 0.000) 0.597 6.801 ( 0.000 1.976 0.000) 1.976 6.889 ( 0.000 -1.253 0.000) 1.253 6.966 ( 0.000 5.409 0.000) 5.409 7.017 ( 0.000 9.291 0.000) 9.291 7.081 ( 0.000 2.083 0.000) 2.083 7.109 ( 0.000 0.633 0.000) 0.633 7.259 ( 0.000 3.698 0.000) 3.698 7.298 ( 0.000 6.116 0.000) 6.116 7.339 ( 0.000 3.369 0.000) 3.369 7.386 ( 0.000 5.385 0.000) 5.385 7.576 ( 0.000 1.140 0.000) 1.140 7.585 ( 0.000 4.116 0.000) 4.116 7.624 ( 0.000 -0.601 0.000) 0.601 7.625 ( 0.000 0.975 0.000) 0.975 7.711 ( 0.000 4.946 0.000) 4.946 7.811 ( 0.000 -0.550 0.000) 0.550 7.839 ( 0.000 5.880 0.000) 5.880 7.957 ( 0.000 2.106 0.000) 2.106 7.980 ( 0.000 3.489 0.000) 3.489 8.356 ( 0.000 3.002 0.000) 3.002 8.400 ( 0.000 -4.472 0.000) 4.472 8.435 ( 0.000 -3.881 0.000) 3.881 8.588 ( 0.000 -2.361 0.000) 2.361 8.596 ( 0.000 1.774 0.000) 1.774 8.661 ( 0.000 -3.444 0.000) 3.444 8.981 ( 0.000 -0.321 0.000) 0.321 9.001 ( 0.000 -4.960 0.000) 4.960 9.081 ( 0.000 -3.900 0.000) 3.900 9.271 ( 0.000 -5.249 0.000) 5.249 9.419 ( 0.000 -6.300 0.000) 6.300 9.436 ( 0.000 -3.497 0.000) 3.497 9.474 ( 0.000 -7.748 0.000) 7.748 9.606 ( 0.000 -5.361 0.000) 5.361 9.798 ( 0.000 -3.757 0.000) 3.757 10.132 ( 0.000 -2.997 0.000) 2.997 10.543 ( 0.000 -5.703 0.000) 5.703 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.20 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -1.427 11.540 0.129) 11.628 1.207 ( 3.128 16.621 1.331) 16.965 1.310 ( 1.075 10.107 -0.788) 10.194 1.461 ( 1.663 14.131 -2.245) 14.405 1.602 ( -5.287 8.473 0.471) 9.998 1.692 ( 3.019 11.739 -4.151) 12.812 1.875 ( 0.337 7.716 -3.572) 8.510 1.922 ( -1.410 11.285 3.112) 11.791 1.978 ( -1.841 5.712 -0.992) 6.083 2.009 ( -6.124 6.017 4.751) 9.812 2.101 ( -4.433 5.809 4.112) 8.385 2.135 ( 0.346 3.093 1.893) 3.643 2.214 ( -3.719 2.747 1.860) 4.984 2.281 ( -1.552 4.012 0.820) 4.379 2.341 ( -0.200 5.915 -2.532) 6.437 2.365 ( -2.345 5.174 -3.154) 6.497 2.454 ( 3.331 18.670 0.780) 18.980 2.567 ( 3.217 9.216 0.026) 9.761 2.656 ( 1.118 10.754 -0.277) 10.815 2.707 ( -2.654 5.381 -1.834) 6.273 2.857 ( 5.143 9.569 -4.143) 11.627 2.888 ( 1.949 10.366 -2.428) 10.823 2.948 ( 1.798 4.363 4.747) 6.694 2.976 ( 2.875 9.732 2.548) 10.462 3.130 ( -1.821 21.189 0.525) 21.274 3.216 ( 2.537 12.967 -4.608) 13.993 3.248 ( -3.921 3.949 -1.714) 5.823 3.355 ( -1.763 4.482 -1.825) 5.150 3.447 ( -2.177 4.948 4.235) 6.867 3.542 ( -0.546 7.021 5.510) 8.941 3.603 ( -2.401 2.519 2.312) 4.178 3.746 ( 4.652 2.847 -0.972) 5.540 3.814 ( -2.089 -0.335 -2.364) 3.173 3.922 ( -0.948 -3.754 -2.761) 4.756 4.019 ( -0.591 -4.287 -0.375) 4.344 4.133 ( 2.917 0.079 0.999) 3.084 4.597 ( -2.288 -4.629 -0.726) 5.215 4.715 ( 2.297 -4.037 0.972) 4.746 5.158 ( -0.303 -0.077 0.087) 0.325 5.164 ( -1.103 -2.014 -0.303) 2.316 5.537 ( 2.133 -0.191 -0.002) 2.142 5.698 ( 0.773 2.722 0.760) 2.930 5.830 ( 5.814 -5.311 0.390) 7.885 5.896 ( 4.688 -2.667 0.445) 5.412 6.064 ( 3.894 -1.171 -3.166) 5.153 6.175 ( 2.394 -1.797 0.552) 3.044 6.356 ( -4.551 -1.893 1.296) 5.097 6.398 ( 0.438 4.213 -0.756) 4.303 6.429 ( 2.518 -0.463 -0.767) 2.673 6.495 ( 0.494 1.186 2.779) 3.061 6.554 ( -0.661 1.169 -0.390) 1.398 6.708 ( -3.533 0.799 -2.652) 4.489 6.739 ( 1.529 4.829 1.047) 5.173 6.787 ( 0.915 0.381 -1.495) 1.794 6.849 ( 1.227 0.393 2.040) 2.413 6.897 ( 0.825 1.212 0.898) 1.719 6.932 ( -1.182 3.938 -1.563) 4.399 7.061 ( 0.702 3.918 0.108) 3.982 7.078 ( -0.468 1.833 3.601) 4.068 7.123 ( 2.371 3.491 -0.039) 4.221 7.236 ( -0.396 5.901 -2.669) 6.488 7.322 ( -6.128 4.549 -1.569) 7.792 7.328 ( -0.610 6.307 -0.149) 6.338 7.374 ( 3.023 1.834 0.430) 3.562 7.447 ( -2.763 4.041 -0.547) 4.926 7.545 ( -3.926 2.563 2.282) 5.215 7.601 ( -1.908 1.392 -1.632) 2.871 7.675 ( -1.506 5.749 0.124) 5.945 7.745 ( 3.390 -2.101 -0.425) 4.011 7.800 ( -1.469 1.936 3.499) 4.260 7.875 ( 3.501 5.070 -2.468) 6.637 7.944 ( -2.024 3.165 4.859) 6.142 7.983 ( 1.155 2.590 -5.151) 5.880 8.271 ( -6.810 -3.434 -1.210) 7.722 8.394 ( 0.214 4.989 3.164) 5.912 8.466 ( 1.404 -4.364 4.229) 6.237 8.546 ( -2.268 2.315 -5.053) 6.003 8.611 ( 1.145 -3.326 -2.830) 4.515 8.705 ( 2.885 -3.155 0.306) 4.286 8.934 ( -6.177 -1.007 8.444) 10.511 8.975 ( -2.183 -3.509 -5.368) 6.775 9.070 ( 2.383 -2.426 -5.545) 6.505 9.223 ( -3.679 -5.053 3.513) 7.170 9.434 ( 2.337 -7.071 -1.666) 7.631 9.503 ( 4.315 -6.185 -0.117) 7.542 9.526 ( 2.898 -8.292 2.709) 9.193 9.602 ( -0.494 -6.380 -0.296) 6.406 9.805 ( 0.679 -3.668 0.189) 3.735 10.111 ( -1.862 -2.703 -0.042) 3.283 10.531 ( -1.046 -5.494 -0.092) 5.594 ======================= Grid point 17 (12/56) ======================= q-point: ( 0.40 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -0.960 13.491 -0.156) 13.526 1.239 ( -0.388 13.704 1.509) 13.792 1.378 ( 3.503 5.785 -2.042) 7.064 1.496 ( 3.836 10.944 -0.229) 11.599 1.554 ( 0.269 11.751 0.900) 11.789 1.767 ( -1.539 11.232 -2.780) 11.673 1.795 ( 2.222 8.816 -3.040) 9.586 1.824 ( -7.342 7.801 1.455) 10.811 1.890 ( -4.259 8.042 -1.238) 9.184 1.971 ( -1.711 8.401 0.978) 8.629 2.065 ( -0.140 7.455 7.085) 10.286 2.112 ( -3.255 3.437 0.542) 4.764 2.194 ( 1.024 2.235 0.806) 2.587 2.252 ( -0.871 5.123 0.788) 5.256 2.305 ( -1.297 6.742 -2.682) 7.371 2.354 ( 0.814 3.857 -1.539) 4.231 2.495 ( 0.759 3.298 2.121) 3.995 2.583 ( -1.543 2.194 -2.801) 3.878 2.638 ( -1.026 7.411 -1.059) 7.556 2.794 ( 9.235 13.670 0.930) 16.523 2.921 ( 1.133 10.796 3.611) 11.440 2.972 ( -0.429 9.519 3.257) 10.070 2.981 ( 6.602 7.703 -7.168) 12.422 3.005 ( -1.733 13.071 -0.924) 13.218 3.087 ( -1.080 19.193 2.318) 19.363 3.146 ( -3.966 4.024 -1.656) 5.888 3.204 ( -5.664 8.041 -1.101) 9.897 3.344 ( 4.349 11.713 -0.306) 12.498 3.437 ( -0.106 8.810 0.459) 8.823 3.504 ( -4.062 10.032 -0.037) 10.823 3.635 ( 3.705 5.560 7.465) 10.019 3.738 ( -4.031 2.067 -4.931) 6.696 3.816 ( 1.962 1.411 0.449) 2.458 3.907 ( -0.043 -2.370 -1.499) 2.805 4.012 ( -0.194 -5.831 0.111) 5.835 4.178 ( 1.196 -2.879 0.106) 3.120 4.561 ( -0.970 -3.956 -0.288) 4.083 4.755 ( 1.105 -4.361 0.406) 4.517 5.142 ( -0.637 -2.058 -0.248) 2.169 5.154 ( -0.164 0.070 0.121) 0.215 5.575 ( 1.109 0.066 0.031) 1.111 5.719 ( 0.740 2.391 0.641) 2.584 5.962 ( 6.377 -5.223 -0.641) 8.268 5.996 ( 3.540 -5.237 0.563) 6.346 6.096 ( -1.480 -3.350 -0.831) 3.755 6.240 ( 3.595 0.666 -1.735) 4.047 6.274 ( -2.216 -0.924 0.838) 2.543 6.380 ( -2.016 -0.285 1.182) 2.354 6.479 ( 0.263 0.474 1.290) 1.399 6.502 ( 0.054 3.855 -0.678) 3.915 6.560 ( 1.324 3.920 0.158) 4.141 6.659 ( -0.069 0.520 -1.382) 1.478 6.751 ( -0.734 1.184 0.315) 1.428 6.805 ( 1.956 3.882 -1.180) 4.504 6.866 ( -2.176 2.719 -0.250) 3.491 6.900 ( 1.166 1.792 2.798) 3.521 6.963 ( 3.860 -1.421 -0.312) 4.125 7.038 ( -2.521 0.604 -2.380) 3.519 7.043 ( -3.107 -0.798 3.015) 4.402 7.167 ( -2.378 7.071 0.480) 7.476 7.204 ( 1.576 6.181 -0.867) 6.438 7.242 ( 0.236 6.422 -1.786) 6.670 7.328 ( 1.075 8.338 -0.984) 8.465 7.377 ( -2.819 4.992 2.596) 6.293 7.432 ( -1.146 1.331 0.206) 1.769 7.504 ( 0.591 2.463 -2.600) 3.630 7.569 ( -0.728 2.648 0.208) 2.754 7.684 ( 2.772 3.980 0.779) 4.912 7.749 ( -1.217 -0.992 1.790) 2.381 7.780 ( -2.309 3.095 0.535) 3.898 7.889 ( -1.247 3.256 -1.445) 3.774 7.958 ( 2.042 3.101 2.195) 4.313 7.985 ( 0.015 1.865 -2.860) 3.415 8.153 ( -3.274 0.454 -0.554) 3.352 8.423 ( 0.905 3.630 3.273) 4.971 8.467 ( -1.563 3.070 0.965) 3.577 8.529 ( 1.484 -2.176 -2.178) 3.418 8.601 ( -0.886 -2.278 -2.253) 3.324 8.755 ( 1.689 -4.545 -0.011) 4.848 8.847 ( -2.927 -1.264 2.094) 3.815 8.917 ( -1.710 -2.767 -1.809) 3.722 9.115 ( 2.423 -3.870 -2.452) 5.183 9.175 ( -2.152 -3.629 3.482) 5.470 9.481 ( 2.137 -8.867 -1.425) 9.232 9.553 ( -0.089 -5.681 0.348) 5.692 9.573 ( 1.296 -8.252 0.991) 8.411 9.596 ( 0.478 -9.716 -0.320) 9.733 9.820 ( 0.495 -3.724 0.248) 3.764 10.075 ( -1.205 -2.288 -0.013) 2.586 10.511 ( -0.664 -5.122 -0.056) 5.165 ======================= Grid point 20 (13/56) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.000 8.648 0.000) 8.648 1.506 ( 0.000 9.468 0.000) 9.468 1.511 ( 0.000 14.193 0.000) 14.193 1.734 ( 0.000 11.553 0.000) 11.553 1.827 ( 0.000 10.313 0.000) 10.313 1.938 ( 0.000 12.587 0.000) 12.587 1.982 ( 0.000 -0.305 0.000) 0.305 2.045 ( 0.000 4.874 0.000) 4.874 2.121 ( 0.000 6.625 0.000) 6.625 2.122 ( 0.000 6.833 0.000) 6.833 2.230 ( 0.000 1.749 0.000) 1.749 2.236 ( 0.000 3.399 0.000) 3.399 2.308 ( 0.000 0.903 0.000) 0.903 2.375 ( 0.000 4.319 0.000) 4.319 2.396 ( 0.000 0.737 0.000) 0.737 2.465 ( 0.000 3.027 0.000) 3.027 2.575 ( 0.000 2.568 0.000) 2.568 2.731 ( 0.000 -0.207 0.000) 0.207 2.819 ( 0.000 -1.168 0.000) 1.168 2.829 ( 0.000 -0.567 0.000) 0.567 2.929 ( 0.000 3.307 0.000) 3.307 3.000 ( 0.000 5.079 0.000) 5.079 3.097 ( 0.000 23.848 0.000) 23.848 3.177 ( 0.000 9.880 0.000) 9.880 3.237 ( 0.000 -0.795 0.000) 0.795 3.267 ( 0.000 -9.655 0.000) 9.655 3.362 ( 0.000 3.542 0.000) 3.542 3.554 ( 0.000 12.178 0.000) 12.178 3.591 ( 0.000 5.759 0.000) 5.759 3.639 ( 0.000 0.892 0.000) 0.892 3.692 ( 0.000 10.720 0.000) 10.720 3.879 ( 0.000 6.792 0.000) 6.792 3.932 ( 0.000 12.418 0.000) 12.418 3.941 ( 0.000 4.071 0.000) 4.071 4.022 ( 0.000 11.101 0.000) 11.101 4.231 ( 0.000 9.463 0.000) 9.463 4.560 ( 0.000 -2.201 0.000) 2.201 4.623 ( 0.000 -2.014 0.000) 2.014 5.160 ( 0.000 0.176 0.000) 0.176 5.160 ( 0.000 -0.231 0.000) 0.231 5.530 ( 0.000 2.496 0.000) 2.496 5.672 ( 0.000 -2.886 0.000) 2.886 5.767 ( 0.000 4.012 0.000) 4.012 5.843 ( 0.000 0.282 0.000) 0.282 6.030 ( 0.000 0.847 0.000) 0.847 6.110 ( 0.000 -1.008 0.000) 1.008 6.302 ( 0.000 -5.565 0.000) 5.565 6.370 ( 0.000 -2.392 0.000) 2.392 6.516 ( 0.000 1.851 0.000) 1.851 6.521 ( 0.000 5.909 0.000) 5.909 6.575 ( 0.000 0.132 0.000) 0.132 6.676 ( 0.000 -2.809 0.000) 2.809 6.741 ( 0.000 -2.584 0.000) 2.584 6.832 ( 0.000 0.263 0.000) 0.263 6.890 ( 0.000 2.596 0.000) 2.596 6.899 ( 0.000 5.881 0.000) 5.881 7.036 ( 0.000 1.414 0.000) 1.414 7.085 ( 0.000 -0.078 0.000) 0.078 7.142 ( 0.000 3.135 0.000) 3.135 7.197 ( 0.000 7.567 0.000) 7.567 7.325 ( 0.000 2.870 0.000) 2.870 7.361 ( 0.000 1.319 0.000) 1.319 7.402 ( 0.000 1.654 0.000) 1.654 7.471 ( 0.000 3.030 0.000) 3.030 7.573 ( 0.000 -1.250 0.000) 1.250 7.592 ( 0.000 -1.517 0.000) 1.517 7.628 ( 0.000 -0.321 0.000) 0.321 7.695 ( 0.000 5.882 0.000) 5.882 7.765 ( 0.000 1.358 0.000) 1.358 7.812 ( 0.000 0.143 0.000) 0.143 7.962 ( 0.000 5.197 0.000) 5.197 7.976 ( 0.000 -0.579 0.000) 0.579 8.071 ( 0.000 5.178 0.000) 5.178 8.276 ( 0.000 -5.744 0.000) 5.744 8.295 ( 0.000 -5.460 0.000) 5.460 8.478 ( 0.000 3.497 0.000) 3.497 8.527 ( 0.000 -3.350 0.000) 3.350 8.613 ( 0.000 -2.003 0.000) 2.003 8.638 ( 0.000 2.681 0.000) 2.681 8.906 ( 0.000 -4.642 0.000) 4.642 8.969 ( 0.000 -1.377 0.000) 1.377 8.996 ( 0.000 -4.611 0.000) 4.611 9.176 ( 0.000 -4.422 0.000) 4.422 9.303 ( 0.000 -8.539 0.000) 8.539 9.318 ( 0.000 -3.633 0.000) 3.633 9.373 ( 0.000 -3.177 0.000) 3.177 9.538 ( 0.000 -1.624 0.000) 1.624 9.733 ( 0.000 -2.948 0.000) 2.948 10.100 ( 0.000 -0.332 0.000) 0.332 10.433 ( 0.000 -5.409 0.000) 5.409 ======================= Grid point 21 (14/56) ======================= q-point: ( 0.20 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 0.471 8.881 0.049) 8.894 1.493 ( -0.789 9.544 -0.978) 9.626 1.515 ( 0.337 12.436 0.520) 12.452 1.713 ( -1.749 10.788 -0.376) 10.935 1.798 ( -1.439 11.053 -1.997) 11.324 1.929 ( 0.986 11.380 -1.171) 11.482 2.008 ( -0.568 4.184 -0.333) 4.235 2.029 ( -1.335 2.374 -1.249) 2.997 2.115 ( -2.171 3.979 1.753) 4.860 2.141 ( 0.160 9.546 0.032) 9.548 2.164 ( -3.729 2.469 4.555) 6.384 2.190 ( -1.976 2.856 1.954) 3.985 2.291 ( -2.075 3.660 0.762) 4.276 2.339 ( -3.121 3.023 1.505) 4.598 2.414 ( 0.640 2.405 -3.245) 4.090 2.448 ( -0.874 3.411 -0.868) 3.627 2.580 ( -0.454 2.942 0.372) 3.000 2.675 ( -7.348 -3.932 -1.855) 8.538 2.737 ( -0.249 1.332 0.622) 1.491 2.835 ( 0.122 -1.773 -4.644) 4.973 2.954 ( -1.375 7.599 -0.927) 7.778 3.011 ( 3.528 0.866 2.538) 4.431 3.128 ( -0.071 2.514 3.821) 4.575 3.170 ( 0.651 4.325 2.558) 5.067 3.237 ( 1.372 10.390 0.544) 10.494 3.337 ( 2.941 4.783 -3.284) 6.505 3.414 ( 6.111 1.272 -2.760) 6.825 3.547 ( 0.085 12.605 0.442) 12.613 3.606 ( -3.213 8.150 2.436) 9.093 3.659 ( 4.712 7.148 -0.980) 8.618 3.730 ( 3.597 6.862 1.876) 7.971 3.889 ( 0.538 6.570 0.937) 6.659 3.904 ( -0.774 11.204 -5.008) 12.297 3.946 ( -0.439 2.436 0.872) 2.624 4.007 ( -1.829 12.132 1.361) 12.345 4.210 ( -1.923 7.227 -0.373) 7.488 4.541 ( -1.110 -0.970 -0.370) 1.520 4.652 ( 2.021 -2.272 0.664) 3.112 5.145 ( -1.023 -0.006 -0.241) 1.051 5.163 ( 0.040 0.429 0.104) 0.443 5.560 ( 2.398 2.543 -0.058) 3.496 5.722 ( 4.554 -2.319 -1.341) 5.284 5.778 ( 0.970 2.549 2.103) 3.444 5.877 ( 2.958 -0.029 1.291) 3.228 6.052 ( 2.004 -0.083 -2.677) 3.345 6.154 ( 4.258 -0.293 -0.974) 4.377 6.292 ( -1.300 -4.324 2.019) 4.946 6.369 ( -0.447 -2.486 -0.923) 2.689 6.473 ( -1.613 1.967 1.240) 2.829 6.555 ( -0.772 0.717 -1.056) 1.492 6.576 ( 2.560 3.818 1.968) 5.000 6.686 ( -0.214 -1.727 -1.760) 2.475 6.769 ( 3.075 -2.159 -0.200) 3.763 6.818 ( -0.693 1.053 -0.133) 1.268 6.851 ( -1.720 2.305 -0.046) 2.876 6.932 ( 1.019 3.202 -0.980) 3.500 7.014 ( -1.121 2.984 1.366) 3.468 7.076 ( -2.698 -1.049 3.393) 4.460 7.118 ( -1.693 3.060 -1.914) 3.987 7.232 ( 2.746 5.465 0.314) 6.125 7.324 ( 1.266 3.269 -2.920) 4.562 7.387 ( -2.244 1.319 -0.173) 2.608 7.403 ( -3.335 2.954 0.754) 4.518 7.425 ( 1.586 1.995 0.802) 2.672 7.502 ( 0.904 0.364 1.137) 1.497 7.564 ( -4.492 0.605 -0.485) 4.559 7.677 ( -0.539 5.344 -2.835) 6.074 7.701 ( 1.866 -1.361 -1.072) 2.546 7.742 ( -0.828 1.573 0.648) 1.892 7.831 ( 0.649 1.077 4.172) 4.357 7.971 ( -1.580 -1.035 4.445) 4.830 7.987 ( 1.978 4.876 -0.949) 5.347 8.054 ( -0.286 4.643 -6.314) 7.843 8.201 ( -3.721 -2.782 -1.923) 5.028 8.347 ( 2.042 -6.850 5.153) 8.812 8.486 ( 0.658 3.631 2.194) 4.293 8.538 ( 0.654 -4.035 -2.262) 4.672 8.586 ( -0.378 1.876 -5.104) 5.451 8.665 ( 0.805 -0.809 1.666) 2.019 8.894 ( -3.402 -3.004 3.528) 5.748 8.915 ( -2.511 -2.585 3.336) 4.911 9.023 ( 2.508 -2.837 -8.969) 9.736 9.121 ( -3.778 -4.946 1.971) 6.529 9.322 ( 0.928 -5.138 0.630) 5.259 9.345 ( 2.749 -7.545 -0.101) 8.031 9.397 ( 1.234 -4.921 1.721) 5.357 9.530 ( -0.657 -1.418 -0.470) 1.632 9.740 ( 0.658 -3.030 -0.116) 3.103 10.083 ( -1.451 -0.113 0.017) 1.455 10.424 ( -0.786 -5.314 -0.064) 5.372 ======================= Grid point 22 (15/56) ======================= q-point: ( 0.40 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 0.109 9.857 0.146) 9.858 1.480 ( -0.072 10.107 -0.873) 10.145 1.515 ( -0.616 8.125 0.313) 8.155 1.706 ( 1.650 10.141 -0.422) 10.283 1.779 ( -0.360 10.736 -0.113) 10.743 1.925 ( -4.218 3.013 -0.833) 5.251 1.970 ( -0.690 7.951 0.909) 8.033 1.994 ( 1.433 11.165 -0.787) 11.284 2.042 ( -2.948 7.222 -2.178) 8.099 2.109 ( -1.330 4.853 1.235) 5.182 2.171 ( -0.565 6.146 2.107) 6.521 2.202 ( 0.697 1.933 0.374) 2.088 2.231 ( -1.848 4.702 1.538) 5.281 2.308 ( -0.262 1.116 1.885) 2.206 2.400 ( -0.758 3.793 -0.853) 3.961 2.434 ( -1.099 4.069 -0.969) 4.324 2.540 ( -1.140 0.501 -3.400) 3.621 2.565 ( -2.755 0.013 1.257) 3.028 2.749 ( 0.445 0.393 0.593) 0.839 2.855 ( 2.350 -2.691 -4.005) 5.367 2.899 ( -2.495 -2.297 2.384) 4.146 3.065 ( -0.404 -4.707 1.798) 5.056 3.145 ( 0.483 1.409 0.697) 1.644 3.201 ( 2.592 7.981 0.313) 8.398 3.291 ( 2.477 8.913 2.730) 9.645 3.360 ( 2.354 8.023 -6.059) 10.326 3.477 ( -7.051 14.996 1.397) 16.630 3.514 ( 2.901 4.140 -0.209) 5.060 3.602 ( 2.191 9.830 1.527) 10.187 3.779 ( 6.147 13.558 -1.893) 15.006 3.795 ( 1.231 11.127 3.203) 11.644 3.885 ( -1.137 8.610 -0.571) 8.703 3.894 ( 0.583 7.243 -1.715) 7.466 3.928 ( -0.805 0.634 -2.522) 2.722 3.961 ( -2.633 8.910 2.898) 9.732 4.168 ( -1.489 2.517 -0.237) 2.934 4.525 ( -0.379 0.599 -0.097) 0.715 4.687 ( 1.037 -2.174 0.287) 2.426 5.127 ( -0.547 0.407 -0.176) 0.704 5.164 ( 0.021 0.748 0.074) 0.752 5.599 ( 1.096 2.409 -0.018) 2.646 5.777 ( 0.820 3.305 0.131) 3.407 5.847 ( 4.232 -4.312 0.174) 6.044 5.948 ( 3.212 -1.324 1.271) 3.699 6.050 ( -2.102 -1.351 -1.767) 3.060 6.247 ( 3.187 0.739 -0.796) 3.367 6.281 ( 1.796 -0.474 0.090) 1.860 6.339 ( -2.084 -1.453 0.360) 2.566 6.464 ( -1.498 -1.351 2.087) 2.903 6.523 ( -0.833 -0.176 -1.320) 1.571 6.640 ( 2.152 0.417 -0.077) 2.194 6.690 ( 2.543 4.555 0.174) 5.219 6.783 ( -1.388 1.228 -2.147) 2.836 6.806 ( -2.715 -0.828 1.516) 3.218 6.874 ( 5.102 -1.324 0.060) 5.272 6.948 ( 0.043 1.544 0.074) 1.547 6.979 ( -2.557 -0.593 0.801) 2.744 7.029 ( -2.211 1.108 1.075) 2.697 7.056 ( -2.525 3.548 -1.140) 4.502 7.286 ( 1.984 2.669 0.298) 3.339 7.305 ( -0.900 5.006 -1.140) 5.212 7.341 ( -1.718 3.072 -0.718) 3.592 7.390 ( -0.002 0.767 1.561) 1.739 7.459 ( 1.909 2.316 -0.546) 3.050 7.498 ( -1.928 4.390 1.268) 4.960 7.560 ( 3.057 -0.114 -1.658) 3.479 7.630 ( -2.433 6.126 -0.238) 6.595 7.711 ( 0.298 -0.420 -1.651) 1.729 7.745 ( 0.899 0.603 2.163) 2.418 7.821 ( -3.314 0.925 0.062) 3.441 7.964 ( 0.597 0.981 7.357) 7.447 8.013 ( 0.549 4.219 -0.458) 4.279 8.023 ( -0.962 2.136 -7.648) 7.999 8.159 ( -0.193 0.520 -0.690) 0.886 8.401 ( 1.580 -6.250 4.195) 7.691 8.495 ( -0.276 0.937 -2.298) 2.497 8.548 ( 0.833 -0.408 4.015) 4.121 8.576 ( 0.452 2.549 -5.794) 6.346 8.657 ( -1.543 -3.631 0.357) 3.962 8.826 ( -2.452 -0.927 1.940) 3.261 8.891 ( -0.761 -0.953 -0.025) 1.220 9.045 ( 1.832 -3.265 -5.591) 6.729 9.074 ( -1.960 -6.501 4.153) 7.959 9.347 ( 1.007 -5.559 -0.100) 5.650 9.391 ( 1.271 -8.368 0.624) 8.487 9.415 ( 0.191 -6.199 0.714) 6.242 9.514 ( -0.516 -1.044 -0.624) 1.321 9.753 ( 0.434 -3.218 -0.003) 3.247 10.055 ( -0.950 0.257 0.011) 0.984 10.409 ( -0.489 -5.159 -0.038) 5.182 ======================= Grid point 25 (16/56) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 0.000 7.297 0.000) 7.297 1.660 ( 0.000 5.956 0.000) 5.956 1.705 ( 0.000 5.798 0.000) 5.798 1.921 ( 0.000 -4.797 0.000) 4.797 1.926 ( 0.000 9.401 0.000) 9.401 2.029 ( 0.000 7.563 0.000) 7.563 2.089 ( 0.000 -0.029 0.000) 0.029 2.156 ( 0.000 9.314 0.000) 9.314 2.220 ( 0.000 2.265 0.000) 2.265 2.228 ( 0.000 2.566 0.000) 2.566 2.283 ( 0.000 0.510 0.000) 0.510 2.285 ( 0.000 4.845 0.000) 4.845 2.298 ( 0.000 0.052 0.000) 0.052 2.397 ( 0.000 0.574 0.000) 0.574 2.440 ( 0.000 1.779 0.000) 1.779 2.530 ( 0.000 3.418 0.000) 3.418 2.627 ( 0.000 2.928 0.000) 2.928 2.671 ( 0.000 -3.688 0.000) 3.688 2.739 ( 0.000 -4.546 0.000) 4.546 2.812 ( 0.000 -1.380 0.000) 1.380 2.897 ( 0.000 -4.678 0.000) 4.678 3.013 ( 0.000 -6.091 0.000) 6.091 3.065 ( 0.000 -4.589 0.000) 4.589 3.171 ( 0.000 -2.523 0.000) 2.523 3.406 ( 0.000 8.707 0.000) 8.707 3.452 ( 0.000 6.160 0.000) 6.160 3.558 ( 0.000 13.175 0.000) 13.175 3.608 ( 0.000 0.804 0.000) 0.804 3.663 ( 0.000 2.999 0.000) 2.999 3.670 ( 0.000 5.999 0.000) 5.999 3.870 ( 0.000 -2.642 0.000) 2.642 3.931 ( 0.000 10.101 0.000) 10.101 4.180 ( 0.000 14.399 0.000) 14.399 4.217 ( 0.000 13.223 0.000) 13.223 4.303 ( 0.000 12.542 0.000) 12.542 4.414 ( 0.000 8.248 0.000) 8.248 4.547 ( 0.000 0.856 0.000) 0.856 4.601 ( 0.000 -0.196 0.000) 0.196 5.164 ( 0.000 0.431 0.000) 0.431 5.166 ( 0.000 0.370 0.000) 0.370 5.610 ( 0.000 5.540 0.000) 5.540 5.654 ( 0.000 1.051 0.000) 1.051 5.812 ( 0.000 -0.394 0.000) 0.394 5.860 ( 0.000 1.544 0.000) 1.544 6.049 ( 0.000 0.994 0.000) 0.994 6.110 ( 0.000 0.372 0.000) 0.372 6.197 ( 0.000 -4.198 0.000) 4.198 6.318 ( 0.000 -2.949 0.000) 2.949 6.542 ( 0.000 0.998 0.000) 0.998 6.581 ( 0.000 0.498 0.000) 0.498 6.620 ( 0.000 2.890 0.000) 2.890 6.628 ( 0.000 -1.734 0.000) 1.734 6.695 ( 0.000 -0.860 0.000) 0.860 6.828 ( 0.000 -0.306 0.000) 0.306 6.967 ( 0.000 3.698 0.000) 3.698 7.008 ( 0.000 5.410 0.000) 5.410 7.055 ( 0.000 2.012 0.000) 2.012 7.069 ( 0.000 -1.323 0.000) 1.323 7.210 ( 0.000 3.324 0.000) 3.324 7.305 ( 0.000 1.716 0.000) 1.716 7.361 ( 0.000 0.218 0.000) 0.218 7.372 ( 0.000 0.870 0.000) 0.870 7.415 ( 0.000 0.737 0.000) 0.737 7.475 ( 0.000 -1.955 0.000) 1.955 7.568 ( 0.000 -0.842 0.000) 0.842 7.576 ( 0.000 1.568 0.000) 1.568 7.614 ( 0.000 -0.957 0.000) 0.957 7.769 ( 0.000 -1.985 0.000) 1.985 7.782 ( 0.000 0.714 0.000) 0.714 7.816 ( 0.000 2.881 0.000) 2.881 7.935 ( 0.000 -2.677 0.000) 2.677 8.041 ( 0.000 3.184 0.000) 3.184 8.094 ( 0.000 -3.621 0.000) 3.621 8.211 ( 0.000 -3.007 0.000) 3.007 8.249 ( 0.000 3.589 0.000) 3.589 8.471 ( 0.000 -2.459 0.000) 2.459 8.527 ( 0.000 1.567 0.000) 1.567 8.569 ( 0.000 -2.409 0.000) 2.409 8.698 ( 0.000 3.194 0.000) 3.194 8.828 ( 0.000 -3.072 0.000) 3.072 8.910 ( 0.000 -3.954 0.000) 3.954 8.920 ( 0.000 -3.429 0.000) 3.429 9.102 ( 0.000 -2.999 0.000) 2.999 9.158 ( 0.000 -5.971 0.000) 5.971 9.277 ( 0.000 -0.762 0.000) 0.762 9.323 ( 0.000 -1.892 0.000) 1.892 9.535 ( 0.000 1.146 0.000) 1.146 9.679 ( 0.000 -2.670 0.000) 2.670 10.116 ( 0.000 1.866 0.000) 1.866 10.333 ( 0.000 -4.881 0.000) 4.881 ======================= Grid point 26 (17/56) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 0.644 7.207 0.001) 7.236 1.645 ( -0.911 5.806 -1.427) 6.048 1.691 ( -1.541 5.538 1.420) 5.921 1.903 ( -1.174 4.922 0.501) 5.085 1.928 ( -0.025 2.056 -3.439) 4.006 2.018 ( -1.947 4.716 1.636) 5.359 2.094 ( 0.199 0.504 2.162) 2.229 2.144 ( -1.324 7.477 0.716) 7.627 2.182 ( -0.274 4.176 -2.384) 4.816 2.217 ( -1.996 2.827 -1.460) 3.756 2.237 ( -0.905 4.184 2.449) 4.932 2.313 ( 0.585 6.067 -0.261) 6.101 2.328 ( 0.966 1.049 2.352) 2.751 2.404 ( -3.046 2.045 0.262) 3.678 2.430 ( 1.611 -0.291 -3.221) 3.613 2.508 ( -0.940 2.734 1.723) 3.365 2.604 ( -4.970 -0.786 0.492) 5.055 2.638 ( -0.018 2.029 -0.004) 2.029 2.698 ( -1.567 -2.545 -4.272) 5.214 2.807 ( -1.213 -2.690 0.187) 2.956 2.942 ( -5.874 -5.852 -0.135) 8.293 2.952 ( 2.406 -4.113 -0.372) 4.780 3.053 ( -0.230 -6.655 3.962) 7.748 3.173 ( 0.709 -3.912 1.803) 4.365 3.362 ( -1.438 5.772 -4.864) 7.684 3.452 ( 1.879 5.152 -1.717) 5.747 3.611 ( 1.002 7.759 3.977) 8.777 3.655 ( 3.337 4.108 1.001) 5.387 3.744 ( 6.342 7.669 2.441) 10.247 3.776 ( 7.413 4.544 0.104) 8.696 3.834 ( -0.834 2.489 0.002) 2.625 3.957 ( 2.776 6.159 -3.056) 7.414 4.157 ( -1.247 13.427 -5.535) 14.577 4.185 ( -3.476 11.949 2.384) 12.671 4.258 ( -4.569 10.723 3.229) 12.095 4.369 ( -4.177 7.582 -1.368) 8.764 4.560 ( 1.296 2.798 -0.107) 3.085 4.633 ( 2.445 0.366 0.696) 2.568 5.157 ( -0.422 0.940 -0.063) 1.032 5.172 ( 0.394 0.483 0.038) 0.625 5.637 ( 1.981 5.130 -0.388) 5.513 5.701 ( 4.642 0.816 -0.270) 4.721 5.823 ( 0.548 0.607 1.383) 1.607 5.887 ( 2.398 0.988 0.347) 2.617 6.057 ( 0.610 0.458 -1.767) 1.924 6.151 ( 3.363 -1.602 -0.157) 3.728 6.210 ( 1.759 -2.076 0.678) 2.804 6.328 ( 1.007 -2.020 0.178) 2.264 6.507 ( -2.835 1.946 2.660) 4.348 6.558 ( -1.389 0.385 -2.251) 2.673 6.640 ( 0.261 -0.641 -2.014) 2.129 6.659 ( 2.741 1.292 1.704) 3.476 6.718 ( 2.717 -2.233 -0.066) 3.517 6.810 ( -1.372 -0.745 0.113) 1.565 6.935 ( -2.007 3.643 -1.929) 4.585 6.986 ( -1.427 3.433 -0.685) 3.780 7.034 ( -4.129 -1.924 2.506) 5.199 7.090 ( 1.828 4.302 1.641) 4.953 7.186 ( -2.269 3.211 -0.737) 4.000 7.308 ( 0.984 2.198 -0.807) 2.540 7.370 ( 1.002 0.647 -1.244) 1.724 7.392 ( -2.049 -0.767 1.398) 2.596 7.401 ( -2.132 -1.511 0.499) 2.661 7.458 ( 0.787 -1.425 2.093) 2.652 7.497 ( 0.540 2.470 -2.627) 3.646 7.585 ( -0.943 1.023 -0.636) 1.530 7.676 ( 3.126 -0.567 -0.970) 3.322 7.758 ( -0.820 0.561 -1.464) 1.770 7.783 ( -0.728 3.419 -0.834) 3.594 7.839 ( 2.189 -0.194 5.560) 5.979 7.912 ( -2.967 -3.509 0.924) 4.687 8.057 ( 1.101 2.719 -2.390) 3.784 8.097 ( 2.281 -2.092 -2.085) 3.732 8.200 ( -3.731 2.714 -1.506) 4.853 8.229 ( 0.964 -3.862 3.856) 5.542 8.454 ( -1.651 -4.325 -1.875) 4.995 8.533 ( 0.856 1.299 1.602) 2.233 8.605 ( 2.927 0.033 -1.781) 3.426 8.687 ( -1.280 2.620 -0.440) 2.949 8.839 ( 0.476 -2.385 2.982) 3.848 8.861 ( -3.455 -2.767 3.390) 5.576 8.941 ( 1.072 -4.880 -4.952) 7.035 9.056 ( -2.889 -1.796 -1.318) 3.648 9.177 ( 0.921 -6.846 0.977) 6.976 9.292 ( 1.417 -0.860 -0.144) 1.664 9.330 ( 0.292 -2.036 1.278) 2.422 9.531 ( -0.358 1.285 -0.213) 1.351 9.684 ( 0.451 -2.811 -0.180) 2.853 10.103 ( -1.128 2.024 0.025) 2.317 10.324 ( -0.719 -4.881 -0.039) 4.933 ======================= Grid point 27 (18/56) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 0.458 7.142 0.026) 7.157 1.632 ( 0.362 5.505 -1.863) 5.823 1.658 ( -1.897 5.640 1.801) 6.217 1.876 ( -1.241 5.467 0.673) 5.646 1.920 ( 0.054 0.430 -1.298) 1.368 1.976 ( -1.344 7.653 -0.251) 7.774 2.105 ( 0.271 2.899 1.667) 3.355 2.135 ( 0.309 2.896 -0.031) 2.913 2.171 ( -1.868 6.288 -1.659) 6.766 2.192 ( 0.612 4.406 -0.494) 4.476 2.253 ( 1.562 6.326 0.744) 6.558 2.307 ( -2.367 2.684 1.038) 3.726 2.314 ( 0.011 3.920 -0.297) 3.931 2.344 ( -2.126 5.230 1.794) 5.924 2.463 ( 1.645 2.080 -1.274) 2.942 2.499 ( -2.931 0.330 -2.729) 4.018 2.524 ( 1.249 2.626 1.707) 3.372 2.621 ( -2.745 3.361 0.875) 4.427 2.676 ( 0.058 -3.805 -1.467) 4.079 2.758 ( -1.704 -7.251 -0.514) 7.467 2.883 ( -0.350 -1.073 -0.095) 1.133 2.948 ( -1.349 -5.341 2.047) 5.877 3.048 ( -1.141 -9.273 -0.203) 9.345 3.243 ( 3.590 -8.392 2.679) 9.512 3.358 ( 2.236 6.134 -3.381) 7.352 3.455 ( -1.114 2.422 -2.860) 3.910 3.649 ( 0.793 7.330 1.796) 7.589 3.673 ( -2.544 5.919 2.769) 7.012 3.790 ( 2.768 7.454 0.008) 7.951 3.876 ( 3.983 2.845 2.759) 5.618 3.994 ( 8.687 7.383 -0.637) 11.418 4.012 ( 2.986 7.469 -2.948) 8.567 4.106 ( -2.149 10.173 -3.160) 10.867 4.118 ( -1.839 10.553 -1.427) 10.807 4.155 ( -6.497 9.030 4.069) 11.845 4.263 ( -4.812 5.671 -0.254) 7.442 4.586 ( 0.892 5.113 0.053) 5.191 4.677 ( 1.332 1.032 0.259) 1.705 5.150 ( -0.170 1.664 -0.041) 1.673 5.179 ( 0.210 0.743 0.012) 0.772 5.665 ( 0.785 4.145 -0.202) 4.223 5.806 ( 4.398 0.622 -0.225) 4.447 5.834 ( 0.228 1.276 0.638) 1.445 5.933 ( 1.419 -0.036 0.639) 1.557 6.042 ( -1.351 0.419 -1.018) 1.743 6.200 ( 1.328 -5.641 0.078) 5.796 6.279 ( 3.133 2.162 -0.006) 3.807 6.365 ( 3.386 1.236 -0.672) 3.666 6.453 ( -4.071 1.334 2.301) 4.863 6.524 ( -1.052 0.735 -1.146) 1.721 6.624 ( -0.268 -1.579 -0.634) 1.722 6.730 ( 3.436 -0.227 0.373) 3.463 6.771 ( 0.427 -0.694 -0.070) 0.818 6.814 ( 3.042 -4.545 0.215) 5.473 6.883 ( -2.877 5.912 -1.709) 6.794 6.935 ( -2.906 -1.911 0.715) 3.550 6.955 ( -3.564 -0.208 1.083) 3.731 7.096 ( -0.666 4.986 -0.082) 5.031 7.162 ( 0.185 5.479 0.135) 5.483 7.277 ( -3.019 -2.703 -0.060) 4.053 7.362 ( 0.124 0.461 -0.062) 0.481 7.370 ( 0.232 1.159 -0.100) 1.186 7.410 ( 1.473 0.217 0.403) 1.542 7.508 ( 2.587 0.565 1.734) 3.166 7.529 ( 1.510 0.618 -3.774) 4.111 7.568 ( -1.287 2.697 1.193) 3.218 7.688 ( -0.578 -1.170 0.818) 1.540 7.738 ( -0.161 2.683 -1.684) 3.172 7.772 ( 0.053 2.032 -0.521) 2.099 7.821 ( -4.433 -1.208 0.626) 4.637 7.940 ( 4.679 -0.949 5.773) 7.491 8.064 ( -0.908 2.729 -4.900) 5.682 8.106 ( -1.826 3.786 -2.410) 4.845 8.167 ( 2.054 -0.395 -0.574) 2.169 8.269 ( 1.552 -6.559 4.499) 8.104 8.401 ( -2.589 -7.359 -1.578) 7.959 8.559 ( 0.989 1.067 1.103) 1.826 8.645 ( -1.912 2.245 -0.111) 2.951 8.658 ( 2.321 2.982 -2.475) 4.517 8.800 ( -2.768 -2.229 2.132) 4.144 8.863 ( 0.722 -1.601 1.858) 2.557 8.930 ( -0.649 -5.790 -2.374) 6.292 9.016 ( -0.624 -0.957 -0.693) 1.336 9.192 ( 0.379 -7.857 0.369) 7.875 9.323 ( 1.416 -1.430 -0.853) 2.186 9.336 ( -0.312 -1.818 1.685) 2.498 9.523 ( -0.280 1.672 -0.320) 1.725 9.692 ( 0.289 -3.054 -0.075) 3.069 10.081 ( -0.732 2.292 0.016) 2.406 10.310 ( -0.456 -4.897 -0.023) 4.918 ======================= Grid point 30 (19/56) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 0.000 6.219 0.000) 6.219 1.731 ( 0.000 0.843 0.000) 0.843 1.768 ( 0.000 1.412 0.000) 1.412 1.816 ( 0.000 -5.153 0.000) 5.153 2.070 ( 0.000 0.924 0.000) 0.924 2.071 ( 0.000 -0.813 0.000) 0.813 2.105 ( 0.000 6.006 0.000) 6.006 2.220 ( 0.000 -4.504 0.000) 4.504 2.249 ( 0.000 1.009 0.000) 1.009 2.254 ( 0.000 0.194 0.000) 0.194 2.290 ( 0.000 4.065 0.000) 4.065 2.323 ( 0.000 0.206 0.000) 0.206 2.381 ( 0.000 4.012 0.000) 4.012 2.440 ( 0.000 -1.696 0.000) 1.696 2.471 ( 0.000 6.712 0.000) 6.712 2.571 ( 0.000 -0.936 0.000) 0.936 2.630 ( 0.000 -0.410 0.000) 0.410 2.645 ( 0.000 -2.197 0.000) 2.197 2.706 ( 0.000 2.791 0.000) 2.791 2.771 ( 0.000 -3.068 0.000) 3.068 2.812 ( 0.000 -2.326 0.000) 2.326 2.850 ( 0.000 -6.403 0.000) 6.403 3.059 ( 0.000 1.676 0.000) 1.676 3.112 ( 0.000 -3.247 0.000) 3.247 3.528 ( 0.000 4.014 0.000) 4.014 3.572 ( 0.000 4.942 0.000) 4.942 3.576 ( 0.000 -1.292 0.000) 1.292 3.630 ( 0.000 -1.101 0.000) 1.101 3.724 ( 0.000 3.430 0.000) 3.430 3.790 ( 0.000 -2.632 0.000) 2.632 3.936 ( 0.000 9.736 0.000) 9.736 4.035 ( 0.000 0.154 0.000) 0.154 4.383 ( 0.000 5.149 0.000) 5.149 4.388 ( 0.000 4.102 0.000) 4.102 4.474 ( 0.000 5.438 0.000) 5.438 4.519 ( 0.000 1.614 0.000) 1.614 4.588 ( 0.000 2.520 0.000) 2.520 4.607 ( 0.000 0.370 0.000) 0.370 5.172 ( 0.000 0.270 0.000) 0.270 5.172 ( 0.000 0.218 0.000) 0.218 5.702 ( 0.000 3.519 0.000) 3.519 5.737 ( 0.000 6.833 0.000) 6.833 5.772 ( 0.000 -3.186 0.000) 3.186 5.849 ( 0.000 -3.589 0.000) 3.589 6.065 ( 0.000 0.693 0.000) 0.693 6.085 ( 0.000 -1.718 0.000) 1.718 6.192 ( 0.000 2.643 0.000) 2.643 6.255 ( 0.000 -3.430 0.000) 3.430 6.564 ( 0.000 1.278 0.000) 1.278 6.593 ( 0.000 -1.610 0.000) 1.610 6.593 ( 0.000 0.728 0.000) 0.728 6.614 ( 0.000 -1.532 0.000) 1.532 6.749 ( 0.000 4.090 0.000) 4.090 6.811 ( 0.000 -1.907 0.000) 1.907 7.004 ( 0.000 1.154 0.000) 1.154 7.034 ( 0.000 -1.813 0.000) 1.813 7.118 ( 0.000 5.199 0.000) 5.199 7.135 ( 0.000 4.323 0.000) 4.323 7.251 ( 0.000 -0.492 0.000) 0.492 7.269 ( 0.000 -3.291 0.000) 3.291 7.333 ( 0.000 -0.360 0.000) 0.360 7.368 ( 0.000 -1.858 0.000) 1.858 7.457 ( 0.000 2.037 0.000) 2.037 7.465 ( 0.000 0.626 0.000) 0.626 7.564 ( 0.000 0.670 0.000) 0.670 7.583 ( 0.000 -0.730 0.000) 0.730 7.614 ( 0.000 1.061 0.000) 1.061 7.674 ( 0.000 -5.240 0.000) 5.240 7.807 ( 0.000 2.049 0.000) 2.049 7.850 ( 0.000 -1.388 0.000) 1.388 7.925 ( 0.000 2.762 0.000) 2.762 8.002 ( 0.000 -4.486 0.000) 4.486 8.107 ( 0.000 3.020 0.000) 3.020 8.161 ( 0.000 -2.515 0.000) 2.515 8.334 ( 0.000 4.469 0.000) 4.469 8.415 ( 0.000 -3.557 0.000) 3.557 8.538 ( 0.000 -0.442 0.000) 0.442 8.540 ( 0.000 -0.109 0.000) 0.109 8.754 ( 0.000 2.334 0.000) 2.334 8.787 ( 0.000 -1.360 0.000) 1.360 8.851 ( 0.000 -1.694 0.000) 1.694 8.858 ( 0.000 -2.241 0.000) 2.241 9.063 ( 0.000 -0.810 0.000) 0.810 9.076 ( 0.000 -2.322 0.000) 2.322 9.277 ( 0.000 0.572 0.000) 0.572 9.295 ( 0.000 -1.144 0.000) 1.144 9.573 ( 0.000 2.488 0.000) 2.488 9.626 ( 0.000 -2.767 0.000) 2.767 10.168 ( 0.000 3.341 0.000) 3.341 10.243 ( 0.000 -4.254 0.000) 4.254 ======================= Grid point 31 (20/56) ======================= q-point: ( 0.20 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 0.074 5.353 -0.030) 5.354 1.712 ( -1.282 0.731 -0.386) 1.525 1.759 ( -0.791 2.405 0.561) 2.593 1.829 ( 0.886 -4.934 -0.621) 5.052 2.036 ( -2.608 2.484 1.408) 3.867 2.070 ( -0.619 -1.762 1.996) 2.734 2.112 ( 0.653 5.576 -1.716) 5.870 2.202 ( -0.267 -2.714 -1.023) 2.913 2.239 ( -0.053 3.533 -0.141) 3.536 2.277 ( 0.502 1.255 0.012) 1.352 2.320 ( 2.283 1.394 0.917) 2.827 2.339 ( 0.561 0.699 0.516) 1.034 2.395 ( 1.254 2.553 -0.152) 2.848 2.438 ( -0.771 1.988 0.614) 2.219 2.446 ( -1.395 3.458 -1.911) 4.191 2.540 ( -1.757 -1.183 -1.183) 2.426 2.607 ( -1.968 -0.305 -1.270) 2.362 2.644 ( 0.704 -0.043 -0.219) 0.738 2.699 ( -0.477 1.900 0.151) 1.964 2.766 ( -3.785 1.097 1.233) 4.129 2.818 ( 0.338 -6.792 0.579) 6.825 2.833 ( 0.130 -6.123 -0.159) 6.126 3.000 ( -4.633 1.428 1.017) 4.954 3.071 ( -3.023 -5.123 0.356) 5.959 3.471 ( -2.339 4.259 -3.090) 5.758 3.510 ( -0.976 0.473 -2.079) 2.345 3.681 ( 4.164 2.032 5.585) 7.256 3.699 ( 3.655 0.411 3.328) 4.960 3.809 ( 5.651 1.499 0.379) 5.859 3.827 ( 3.179 -0.298 -2.052) 3.795 3.971 ( 4.592 7.758 -0.670) 9.040 4.041 ( 1.859 0.769 -1.724) 2.650 4.337 ( -4.436 4.083 -0.670) 6.066 4.341 ( -4.409 3.963 1.064) 6.024 4.413 ( -4.885 5.564 -0.104) 7.405 4.460 ( -4.875 1.157 -1.926) 5.368 4.629 ( 3.049 3.096 0.511) 4.375 4.652 ( 3.055 0.671 0.853) 3.242 5.174 ( 0.253 0.656 0.047) 0.705 5.179 ( 0.537 0.116 0.006) 0.549 5.727 ( 1.505 3.474 -0.467) 3.815 5.763 ( 3.130 3.677 -0.840) 4.901 5.805 ( 2.394 -0.322 1.197) 2.696 5.879 ( 2.809 -2.955 0.141) 4.079 6.067 ( -0.031 0.584 -0.450) 0.738 6.090 ( 0.376 -2.378 0.279) 2.424 6.231 ( 3.876 2.471 0.267) 4.604 6.283 ( 2.749 -2.603 0.500) 3.818 6.552 ( -1.485 2.366 2.785) 3.945 6.579 ( -0.261 1.589 -3.418) 3.778 6.601 ( 0.032 -1.773 -0.183) 1.782 6.638 ( 2.054 -3.025 -0.560) 3.700 6.739 ( -0.472 2.852 -0.080) 2.891 6.787 ( -1.818 -1.813 0.093) 2.569 6.963 ( -2.870 0.824 -0.925) 3.126 6.990 ( -4.254 -2.016 0.947) 4.801 7.103 ( -0.974 6.683 1.158) 6.852 7.183 ( 2.737 2.571 0.560) 3.797 7.219 ( -2.936 1.074 1.548) 3.489 7.295 ( 0.274 -3.501 -1.985) 4.034 7.351 ( -2.380 0.002 0.440) 2.420 7.368 ( 2.031 -1.546 -0.020) 2.553 7.402 ( -2.808 0.143 0.182) 2.817 7.414 ( 0.085 -1.520 -0.304) 1.553 7.561 ( 1.247 3.115 -1.167) 3.552 7.598 ( 1.055 -0.213 -0.647) 1.256 7.678 ( 3.355 1.142 -0.570) 3.590 7.735 ( 2.612 -3.897 0.589) 4.728 7.792 ( -1.318 1.608 0.502) 2.139 7.837 ( -1.380 -1.957 -0.105) 2.397 7.915 ( -0.160 3.803 1.727) 4.180 8.005 ( 1.476 -5.143 0.834) 5.415 8.118 ( 1.183 2.806 -0.924) 3.182 8.168 ( 0.764 -2.345 -1.381) 2.827 8.281 ( -4.469 4.203 0.138) 6.137 8.367 ( -4.065 -4.527 -0.537) 6.108 8.559 ( 2.162 1.634 0.034) 2.710 8.593 ( 3.441 -1.394 -0.701) 3.778 8.737 ( -1.572 2.360 0.379) 2.861 8.787 ( -1.150 -2.893 1.943) 3.670 8.834 ( -0.551 0.375 1.137) 1.318 8.865 ( 0.451 -2.649 -2.192) 3.468 9.041 ( -1.479 0.337 -0.635) 1.644 9.076 ( -0.262 -3.383 0.302) 3.406 9.289 ( 1.052 0.433 0.076) 1.141 9.304 ( 0.685 -0.943 0.556) 1.291 9.572 ( -0.087 2.646 -0.099) 2.650 9.628 ( 0.190 -2.924 -0.130) 2.933 10.158 ( -0.908 3.439 0.008) 3.557 10.234 ( -0.777 -4.307 -0.013) 4.377 ======================= Grid point 32 (21/56) ======================= q-point: ( 0.40 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 0.118 4.013 0.033) 4.015 1.691 ( -0.551 0.831 -0.126) 1.005 1.747 ( -0.393 4.182 0.194) 4.205 1.838 ( 0.140 -4.558 -0.282) 4.569 1.998 ( -1.065 3.893 0.360) 4.052 2.065 ( -0.294 -3.211 0.863) 3.338 2.120 ( 0.475 6.442 -0.669) 6.494 2.209 ( 0.756 -1.286 1.244) 1.942 2.237 ( -0.432 3.288 -0.985) 3.460 2.279 ( -0.097 1.216 -0.451) 1.301 2.308 ( -1.876 3.815 0.366) 4.267 2.369 ( 1.255 1.661 0.580) 2.161 2.412 ( 0.708 3.753 -2.766) 4.716 2.425 ( -0.466 2.153 1.126) 2.474 2.454 ( 2.069 -0.644 2.090) 3.011 2.496 ( -1.554 -2.008 -3.263) 4.135 2.598 ( -0.076 1.226 -0.414) 1.296 2.631 ( -2.700 0.299 1.404) 3.058 2.670 ( -0.210 5.223 -1.057) 5.333 2.720 ( -0.215 2.078 0.360) 2.120 2.777 ( -2.036 -5.402 1.274) 5.912 2.848 ( -1.064 -9.738 -0.312) 9.801 2.933 ( -1.381 1.662 0.371) 2.192 3.042 ( 0.067 -9.626 0.691) 9.651 3.456 ( 0.952 3.367 -1.765) 3.919 3.485 ( -1.126 0.280 -1.246) 1.703 3.741 ( 0.650 2.304 2.201) 3.252 3.746 ( 0.261 1.746 1.631) 2.404 3.888 ( 3.387 2.869 0.425) 4.459 3.910 ( 3.131 0.487 1.316) 3.431 4.108 ( 7.753 3.586 -1.968) 8.766 4.120 ( 5.728 2.544 -2.867) 6.892 4.231 ( -5.134 3.451 1.029) 6.271 4.244 ( -4.713 2.471 1.281) 5.474 4.306 ( -4.834 5.152 -0.391) 7.075 4.340 ( -5.562 1.482 -0.721) 5.801 4.681 ( 1.551 3.461 0.161) 3.796 4.704 ( 1.544 0.826 0.246) 1.768 5.180 ( 0.229 1.122 0.043) 1.146 5.189 ( 0.336 0.146 -0.007) 0.366 5.746 ( 0.500 3.825 -0.258) 3.866 5.811 ( 1.010 -2.478 -0.037) 2.676 5.868 ( 2.963 4.335 0.108) 5.252 5.935 ( 1.775 -1.175 0.195) 2.138 6.056 ( -0.703 0.882 -0.122) 1.135 6.097 ( 0.098 -4.021 0.164) 4.026 6.322 ( 3.690 2.004 0.124) 4.200 6.356 ( 3.545 -1.407 0.128) 3.816 6.517 ( -2.452 3.723 1.330) 4.652 6.567 ( -0.131 3.213 -0.485) 3.252 6.582 ( -1.248 -1.609 -0.979) 2.260 6.683 ( 2.225 -5.928 -1.142) 6.433 6.746 ( 0.647 0.101 -0.167) 0.676 6.760 ( -0.687 -0.960 0.575) 1.313 6.910 ( -2.740 -0.309 0.502) 2.803 6.917 ( -1.176 -0.788 -0.628) 1.549 7.046 ( -3.780 7.358 0.891) 8.320 7.169 ( -2.458 -2.384 1.167) 3.617 7.213 ( -0.650 0.958 -0.694) 1.350 7.237 ( -0.187 0.948 0.052) 0.967 7.369 ( 1.514 0.969 -0.276) 1.818 7.382 ( 0.224 0.147 -0.465) 0.537 7.407 ( 1.452 0.039 0.364) 1.497 7.448 ( 1.464 -3.672 0.307) 3.965 7.593 ( 1.949 2.785 -2.289) 4.098 7.610 ( -0.030 1.205 0.447) 1.286 7.690 ( -1.188 1.643 0.916) 2.225 7.744 ( -0.741 -2.329 -0.032) 2.444 7.767 ( -0.697 -0.735 -0.122) 1.021 7.789 ( -2.446 -1.288 0.415) 2.795 7.985 ( 5.416 4.781 2.485) 7.640 8.095 ( 5.751 -5.890 0.198) 8.235 8.130 ( -0.426 3.652 -3.647) 5.178 8.164 ( -0.690 1.559 -5.032) 5.313 8.197 ( -2.956 -0.617 6.304) 6.990 8.264 ( -5.550 -6.118 -0.389) 8.270 8.596 ( 1.260 2.844 -0.379) 3.134 8.655 ( 2.545 -1.916 -0.416) 3.213 8.705 ( -0.667 1.747 -1.066) 2.153 8.741 ( -3.362 -2.517 1.921) 4.619 8.846 ( 0.643 0.026 1.843) 1.952 8.862 ( -0.105 -1.677 -1.769) 2.439 9.017 ( -0.567 1.281 -0.361) 1.446 9.071 ( -0.163 -4.397 0.070) 4.400 9.310 ( 0.710 0.107 -0.100) 0.725 9.318 ( 0.388 -0.565 0.526) 0.865 9.570 ( -0.036 2.947 -0.103) 2.949 9.631 ( 0.134 -3.167 -0.071) 3.171 10.140 ( -0.591 3.599 0.004) 3.647 10.219 ( -0.505 -4.404 -0.009) 4.433 ======================= Grid point 65 (22/56) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -4.248 0.000 22.281) 22.683 0.466 ( -0.122 0.000 22.852) 22.852 0.803 ( -1.256 0.000 38.429) 38.450 0.880 ( -0.281 0.000 -18.768) 18.770 0.881 ( 2.019 0.000 -19.173) 19.279 1.378 ( 6.921 0.000 -9.381) 11.658 1.385 ( 0.840 0.000 4.563) 4.640 1.585 ( 0.403 0.000 -0.028) 0.404 1.658 ( 0.888 0.000 0.025) 0.888 1.674 ( -13.911 0.000 -0.912) 13.941 1.736 ( -5.994 0.000 2.870) 6.646 1.812 ( 5.727 0.000 -12.607) 13.847 1.819 ( 5.051 0.000 -3.372) 6.073 1.881 ( 1.235 0.000 -5.765) 5.896 1.975 ( -0.975 0.000 0.055) 0.977 2.017 ( -0.007 0.000 0.139) 0.139 2.081 ( 6.615 0.000 11.380) 13.163 2.114 ( -0.089 0.000 -0.182) 0.202 2.138 ( 0.187 0.000 0.411) 0.451 2.198 ( -2.528 0.000 -3.359) 4.204 2.275 ( 0.513 0.000 1.173) 1.280 2.282 ( -0.010 0.000 -0.073) 0.074 2.397 ( -8.933 0.000 -8.322) 12.208 2.490 ( 1.133 0.000 -0.771) 1.371 2.686 ( 0.079 0.000 -2.118) 2.119 2.856 ( 2.104 0.000 3.468) 4.056 3.063 ( 3.060 0.000 12.517) 12.885 3.276 ( -1.568 0.000 -2.968) 3.357 3.623 ( 0.090 0.000 1.084) 1.087 3.661 ( 1.682 0.000 1.768) 2.440 3.819 ( -3.163 0.000 2.544) 4.059 3.904 ( 5.499 0.000 2.019) 5.858 3.952 ( -0.974 0.000 -4.013) 4.130 3.987 ( -6.108 0.000 -5.795) 8.419 4.210 ( 1.012 0.000 0.662) 1.209 4.241 ( 0.723 0.000 0.425) 0.839 4.986 ( -0.754 0.000 -0.535) 0.924 5.022 ( -0.276 0.000 0.426) 0.508 5.427 ( 3.511 0.000 -2.278) 4.185 5.594 ( 5.740 0.000 2.722) 6.353 5.648 ( 0.108 0.000 0.572) 0.582 5.741 ( 0.349 0.000 0.591) 0.687 5.919 ( 3.658 0.000 -1.344) 3.897 5.951 ( -0.732 0.000 -2.265) 2.380 6.022 ( 5.000 0.000 0.157) 5.003 6.077 ( 0.134 0.000 0.067) 0.149 6.103 ( -1.415 0.000 0.871) 1.662 6.188 ( 2.619 0.000 4.440) 5.155 6.230 ( -13.757 0.000 -0.031) 13.757 6.276 ( 4.878 0.000 -1.469) 5.095 6.286 ( -3.708 0.000 -3.820) 5.323 6.433 ( 5.731 0.000 3.418) 6.673 6.504 ( -5.429 0.000 -3.551) 6.487 6.617 ( 4.736 0.000 2.519) 5.364 6.658 ( -4.969 0.000 -0.495) 4.993 6.712 ( 2.544 0.000 3.694) 4.485 6.806 ( -1.489 0.000 -3.108) 3.447 6.897 ( -0.110 0.000 0.177) 0.208 7.023 ( -4.009 0.000 -1.832) 4.407 7.034 ( -0.150 0.000 0.165) 0.223 7.037 ( 0.681 0.000 0.839) 1.081 7.088 ( 0.117 0.000 -0.994) 1.001 7.176 ( -0.565 0.000 -0.381) 0.682 7.236 ( -2.116 0.000 2.852) 3.551 7.248 ( -0.027 0.000 0.088) 0.092 7.388 ( -1.226 0.000 1.511) 1.946 7.479 ( 2.237 0.000 -1.643) 2.776 7.527 ( 1.772 0.000 -2.482) 3.050 7.643 ( -1.106 0.000 1.655) 1.990 7.691 ( -7.000 0.000 -2.812) 7.544 7.737 ( 0.272 0.000 -0.411) 0.493 7.896 ( 0.326 0.000 -0.626) 0.706 7.932 ( -1.669 0.000 4.298) 4.611 8.069 ( 1.684 0.000 0.875) 1.898 8.341 ( -3.787 0.000 -2.920) 4.782 8.472 ( -1.083 0.000 0.178) 1.098 8.618 ( 5.468 0.000 1.693) 5.724 8.659 ( 3.485 0.000 -0.392) 3.507 8.719 ( -0.866 0.000 -0.301) 0.917 8.833 ( -0.018 0.000 0.545) 0.545 9.189 ( 0.462 0.000 -0.887) 1.000 9.327 ( -10.474 0.000 1.794) 10.627 9.456 ( -0.137 0.000 -2.043) 2.048 9.638 ( 7.296 0.000 -0.538) 7.316 9.681 ( -0.135 0.000 0.061) 0.148 9.732 ( -0.207 0.000 1.113) 1.132 9.973 ( 0.015 0.000 -0.395) 0.395 10.051 ( 4.417 0.000 0.210) 4.422 10.572 ( 2.709 0.000 0.053) 2.710 10.776 ( 0.088 0.000 0.045) 0.099 ======================= Grid point 66 (23/56) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 5.651 0.000 13.299) 14.450 0.649 ( 10.326 0.000 17.153) 20.022 0.773 ( -5.147 0.000 -13.058) 14.036 0.874 ( 5.120 0.000 -16.122) 16.915 1.230 ( 21.850 0.000 20.395) 29.890 1.348 ( -6.217 0.000 0.105) 6.218 1.371 ( -8.592 0.000 8.720) 12.241 1.502 ( -7.234 0.000 0.600) 7.259 1.582 ( -5.191 0.000 3.683) 6.365 1.616 ( 2.976 0.000 -2.523) 3.902 1.648 ( -4.303 0.000 -1.757) 4.648 1.783 ( 13.814 0.000 -25.031) 28.590 1.832 ( -11.691 0.000 9.200) 14.877 1.918 ( -14.970 0.000 -0.160) 14.971 1.924 ( 5.017 0.000 -0.897) 5.097 1.998 ( 2.951 0.000 -0.088) 2.952 2.052 ( 2.266 0.000 0.450) 2.311 2.105 ( -0.836 0.000 -0.077) 0.839 2.130 ( -9.855 0.000 -9.762) 13.871 2.132 ( -0.464 0.000 0.081) 0.471 2.272 ( 0.782 0.000 4.706) 4.771 2.307 ( 2.005 0.000 -0.021) 2.005 2.375 ( 10.350 0.000 -2.718) 10.701 2.625 ( 9.177 0.000 3.872) 9.961 2.655 ( 2.445 0.000 -0.835) 2.584 3.090 ( 9.979 0.000 -0.412) 9.988 3.181 ( -10.864 0.000 1.017) 10.911 3.236 ( 7.884 0.000 3.721) 8.718 3.364 ( -14.335 0.000 1.283) 14.393 3.559 ( -5.625 0.000 -0.332) 5.635 3.689 ( -12.655 0.000 -5.229) 13.693 3.814 ( -7.630 0.000 3.118) 8.243 4.026 ( 3.684 0.000 3.389) 5.006 4.047 ( 5.194 0.000 1.268) 5.346 4.216 ( -0.246 0.000 0.391) 0.462 4.278 ( 2.407 0.000 -2.916) 3.781 4.920 ( -4.644 0.000 -0.275) 4.652 4.985 ( -2.539 0.000 0.576) 2.603 5.363 ( -5.665 0.000 -5.531) 7.917 5.424 ( -7.720 0.000 3.986) 8.688 5.655 ( -5.181 0.000 1.678) 5.446 5.660 ( 0.810 0.000 0.143) 0.823 5.805 ( 2.137 0.000 -1.468) 2.593 5.932 ( -0.651 0.000 0.006) 0.651 6.011 ( 0.827 0.000 5.921) 5.979 6.087 ( 0.952 0.000 -0.155) 0.965 6.195 ( -2.851 0.000 -3.025) 4.157 6.261 ( 1.056 0.000 4.764) 4.880 6.305 ( 7.859 0.000 -3.876) 8.763 6.390 ( -3.783 0.000 -3.461) 5.128 6.422 ( 6.695 0.000 -2.112) 7.020 6.497 ( 4.689 0.000 4.549) 6.533 6.549 ( 4.293 0.000 3.170) 5.336 6.645 ( 10.941 0.000 -9.486) 14.480 6.743 ( 0.045 0.000 -2.839) 2.839 6.746 ( 4.031 0.000 3.021) 5.037 6.814 ( 2.801 0.000 1.171) 3.036 6.910 ( 1.211 0.000 0.555) 1.332 6.913 ( -2.433 0.000 0.793) 2.559 7.005 ( -2.551 0.000 0.153) 2.556 7.047 ( -0.016 0.000 -0.572) 0.573 7.087 ( 0.183 0.000 -0.305) 0.356 7.186 ( -3.261 0.000 1.281) 3.503 7.261 ( 0.972 0.000 0.113) 0.978 7.336 ( 6.729 0.000 2.716) 7.257 7.354 ( -2.161 0.000 1.041) 2.398 7.525 ( -0.936 0.000 3.479) 3.602 7.560 ( 2.089 0.000 -3.066) 3.710 7.569 ( 5.477 0.000 -4.482) 7.077 7.617 ( -2.000 0.000 2.610) 3.288 7.737 ( -0.118 0.000 -0.306) 0.328 7.861 ( -2.867 0.000 -1.023) 3.044 7.958 ( 0.816 0.000 3.532) 3.625 8.124 ( -2.571 0.000 -1.980) 3.245 8.324 ( 1.177 0.000 4.167) 4.329 8.430 ( -10.081 0.000 0.421) 10.090 8.464 ( 0.675 0.000 -0.011) 0.675 8.676 ( -1.560 0.000 -4.203) 4.483 8.779 ( 0.633 0.000 -1.913) 2.015 8.913 ( 4.160 0.000 -1.090) 4.300 9.121 ( -0.547 0.000 2.081) 2.151 9.278 ( -1.175 0.000 4.490) 4.641 9.397 ( -3.612 0.000 -0.458) 3.641 9.727 ( 5.886 0.000 -1.839) 6.167 9.749 ( 3.005 0.000 1.808) 3.507 9.827 ( 6.555 0.000 -2.747) 7.107 9.962 ( -0.797 0.000 -0.462) 0.921 10.090 ( 0.051 0.000 -5.020) 5.020 10.484 ( -7.736 0.000 1.575) 7.895 10.740 ( -2.873 0.000 -0.103) 2.875 ======================= Grid point 67 (24/56) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -6.193 0.000 5.598) 8.348 0.717 ( 13.542 0.000 3.554) 14.000 0.923 ( 11.725 0.000 8.281) 14.354 0.980 ( 7.559 0.000 -6.779) 10.154 1.147 ( -11.127 0.000 0.488) 11.138 1.243 ( 4.016 0.000 -8.089) 9.031 1.342 ( -8.022 0.000 -3.898) 8.919 1.392 ( -20.924 0.000 2.165) 21.036 1.536 ( -1.254 0.000 1.648) 2.071 1.561 ( -2.445 0.000 0.945) 2.621 1.583 ( -8.704 0.000 13.183) 15.797 1.601 ( 3.640 0.000 -7.043) 7.928 1.898 ( -6.833 0.000 -0.295) 6.839 2.008 ( 3.213 0.000 0.136) 3.216 2.014 ( 16.829 0.000 5.591) 17.733 2.048 ( 0.908 0.000 -0.381) 0.985 2.071 ( -0.439 0.000 -0.195) 0.480 2.098 ( 0.558 0.000 0.029) 0.559 2.125 ( -0.312 0.000 0.248) 0.398 2.189 ( 20.337 0.000 -2.992) 20.556 2.341 ( 0.993 0.000 -0.002) 0.993 2.354 ( 11.194 0.000 -7.867) 13.683 2.551 ( 2.989 0.000 -2.687) 4.019 2.663 ( 0.902 0.000 -0.418) 0.994 2.700 ( -19.742 0.000 -0.167) 19.743 2.849 ( 1.116 0.000 8.571) 8.643 3.053 ( -10.487 0.000 -5.900) 12.033 3.219 ( -5.599 0.000 -6.452) 8.543 3.420 ( 5.060 0.000 2.809) 5.788 3.458 ( -9.576 0.000 5.837) 11.215 3.528 ( 3.808 0.000 2.016) 4.308 3.712 ( -0.579 0.000 -4.517) 4.554 4.016 ( -3.007 0.000 4.604) 5.499 4.138 ( 1.855 0.000 4.067) 4.470 4.210 ( -0.420 0.000 -0.144) 0.444 4.309 ( 1.501 0.000 -4.516) 4.758 4.844 ( -1.415 0.000 -1.659) 2.181 4.951 ( -1.229 0.000 -0.011) 1.229 5.308 ( -0.045 0.000 -1.221) 1.222 5.325 ( -3.063 0.000 2.656) 4.054 5.641 ( 1.089 0.000 -1.996) 2.273 5.673 ( 0.360 0.000 -0.301) 0.469 5.821 ( -0.349 0.000 1.026) 1.083 5.929 ( 0.173 0.000 1.622) 1.631 6.120 ( 2.367 0.000 0.125) 2.370 6.121 ( 6.778 0.000 2.799) 7.333 6.139 ( -1.693 0.000 -1.840) 2.501 6.225 ( -3.991 0.000 -1.597) 4.299 6.344 ( -5.132 0.000 -0.301) 5.141 6.383 ( 1.886 0.000 2.342) 3.007 6.419 ( 2.634 0.000 -3.584) 4.447 6.602 ( 0.283 0.000 0.940) 0.981 6.661 ( 4.817 0.000 3.063) 5.709 6.747 ( 1.281 0.000 -2.723) 3.009 6.755 ( 1.779 0.000 -3.855) 4.245 6.800 ( 2.677 0.000 4.838) 5.529 6.866 ( 1.384 0.000 1.006) 1.711 6.921 ( 1.272 0.000 -2.043) 2.407 6.947 ( 1.253 0.000 1.120) 1.681 6.953 ( -1.037 0.000 0.281) 1.075 7.029 ( -1.395 0.000 -1.790) 2.269 7.091 ( -0.157 0.000 1.261) 1.271 7.095 ( -5.640 0.000 -0.505) 5.662 7.277 ( 0.480 0.000 0.125) 0.496 7.324 ( -0.336 0.000 -0.976) 1.032 7.348 ( -0.475 0.000 1.793) 1.854 7.570 ( -1.729 0.000 1.983) 2.631 7.603 ( 1.342 0.000 -1.685) 2.154 7.631 ( 6.931 0.000 -1.772) 7.154 7.712 ( 4.303 0.000 1.486) 4.552 7.732 ( -0.297 0.000 0.106) 0.315 7.813 ( -0.382 0.000 -0.987) 1.058 7.975 ( -0.525 0.000 3.909) 3.944 8.046 ( -0.669 0.000 -1.572) 1.709 8.173 ( -10.106 0.000 -0.362) 10.112 8.299 ( -4.447 0.000 -4.650) 6.434 8.587 ( 3.865 0.000 1.209) 4.049 8.633 ( 0.517 0.000 3.320) 3.360 8.785 ( 0.960 0.000 -2.433) 2.616 8.955 ( 0.545 0.000 0.281) 0.613 9.163 ( 2.953 0.000 0.035) 2.954 9.235 ( -3.091 0.000 -0.321) 3.108 9.361 ( -0.517 0.000 2.816) 2.863 9.763 ( 0.034 0.000 -0.772) 0.773 9.878 ( 6.144 0.000 -1.252) 6.270 9.916 ( 1.721 0.000 0.178) 1.730 9.956 ( 1.843 0.000 -1.213) 2.206 10.044 ( -3.303 0.000 -2.735) 4.288 10.361 ( -4.598 0.000 3.316) 5.669 10.692 ( -1.193 0.000 -0.811) 1.442 ======================= Grid point 68 (25/56) ======================= q-point: (-0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 4.794 0.000 3.358) 5.853 0.820 ( -15.596 0.000 5.861) 16.661 0.928 ( -18.408 0.000 -8.382) 20.227 1.021 ( 11.151 0.000 7.981) 13.713 1.120 ( 2.778 0.000 -6.059) 6.666 1.177 ( -0.063 0.000 -3.621) 3.621 1.252 ( 10.786 0.000 3.673) 11.394 1.390 ( 0.711 0.000 3.531) 3.602 1.527 ( 10.020 0.000 1.299) 10.103 1.537 ( 2.088 0.000 0.942) 2.291 1.577 ( 2.768 0.000 0.225) 2.777 1.747 ( 10.788 0.000 -2.048) 10.980 1.837 ( -15.126 0.000 8.500) 17.350 1.928 ( -7.723 0.000 -1.797) 7.929 1.996 ( -3.829 0.000 0.622) 3.879 2.063 ( -1.346 0.000 -0.829) 1.581 2.071 ( 2.089 0.000 -0.630) 2.182 2.097 ( -0.888 0.000 0.207) 0.912 2.121 ( -0.133 0.000 0.571) 0.587 2.204 ( -5.137 0.000 0.158) 5.139 2.341 ( -0.979 0.000 -0.009) 0.979 2.465 ( -13.555 0.000 -5.599) 14.665 2.537 ( -8.946 0.000 -7.140) 11.446 2.717 ( 3.271 0.000 -6.251) 7.055 2.798 ( 17.370 0.000 -8.265) 19.236 2.863 ( 25.262 0.000 6.979) 26.208 2.999 ( -8.182 0.000 -0.290) 8.187 3.119 ( 3.562 0.000 0.056) 3.563 3.249 ( -10.585 0.000 15.531) 18.794 3.508 ( 0.100 0.000 2.411) 2.413 3.580 ( 0.156 0.000 -4.062) 4.065 3.750 ( 5.672 0.000 -4.500) 7.240 4.015 ( 1.827 0.000 5.220) 5.531 4.174 ( 0.234 0.000 4.519) 4.525 4.199 ( -0.019 0.000 -1.569) 1.569 4.297 ( -1.419 0.000 -4.551) 4.767 4.832 ( -0.111 0.000 -0.963) 0.969 4.944 ( 0.929 0.000 0.487) 1.049 5.271 ( -2.167 0.000 1.885) 2.872 5.359 ( 3.984 0.000 -0.365) 4.001 5.649 ( 0.635 0.000 -2.645) 2.720 5.669 ( -0.693 0.000 0.002) 0.693 5.800 ( -2.260 0.000 2.395) 3.293 5.949 ( 1.262 0.000 0.586) 1.391 6.114 ( -0.602 0.000 0.306) 0.675 6.137 ( -2.545 0.000 -2.305) 3.434 6.196 ( 3.830 0.000 1.131) 3.994 6.198 ( -2.239 0.000 -1.254) 2.567 6.260 ( -2.084 0.000 2.892) 3.565 6.417 ( 0.357 0.000 -0.126) 0.378 6.420 ( -0.115 0.000 -2.111) 2.114 6.590 ( -0.976 0.000 1.645) 1.912 6.676 ( -4.182 0.000 3.476) 5.438 6.734 ( -2.166 0.000 -3.553) 4.162 6.742 ( -1.692 0.000 -2.146) 2.733 6.852 ( -2.535 0.000 2.588) 3.622 6.872 ( -0.619 0.000 0.346) 0.709 6.915 ( 0.553 0.000 -3.174) 3.221 6.954 ( 2.065 0.000 -0.027) 2.066 6.971 ( -2.434 0.000 0.991) 2.628 7.001 ( 0.992 0.000 -0.814) 1.283 7.076 ( 6.572 0.000 0.680) 6.607 7.087 ( -0.451 0.000 1.272) 1.350 7.278 ( -0.484 0.000 0.078) 0.490 7.342 ( 2.296 0.000 -2.116) 3.123 7.404 ( 5.260 0.000 -2.393) 5.779 7.536 ( -1.944 0.000 2.593) 3.240 7.562 ( -9.290 0.000 3.333) 9.870 7.631 ( 1.563 0.000 -1.792) 2.378 7.728 ( -0.100 0.000 0.372) 0.385 7.775 ( -5.861 0.000 -2.616) 6.419 7.822 ( 1.725 0.000 -2.903) 3.377 7.943 ( 1.120 0.000 6.805) 6.896 8.049 ( 0.144 0.000 -0.986) 0.996 8.184 ( 9.365 0.000 -2.046) 9.586 8.236 ( 0.959 0.000 0.743) 1.213 8.564 ( -2.592 0.000 1.511) 3.000 8.708 ( 2.074 0.000 -2.243) 3.055 8.794 ( 0.256 0.000 -1.579) 1.600 8.945 ( -1.650 0.000 1.134) 2.002 9.168 ( -2.672 0.000 -1.992) 3.333 9.228 ( 3.197 0.000 1.360) 3.474 9.377 ( 1.192 0.000 2.066) 2.385 9.743 ( -1.888 0.000 0.385) 1.927 9.898 ( -3.094 0.000 -1.359) 3.379 9.934 ( -0.906 0.000 -2.511) 2.670 9.956 ( -2.239 0.000 -2.181) 3.125 10.014 ( 1.716 0.000 0.162) 1.724 10.337 ( 1.097 0.000 5.110) 5.226 10.698 ( 1.928 0.000 -1.104) 2.222 ======================= Grid point 69 (26/56) ======================= q-point: (-0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -15.149 0.000 8.801) 17.520 0.552 ( -12.985 0.000 15.218) 20.005 0.782 ( 8.962 0.000 -14.399) 16.960 0.987 ( -4.581 0.000 -16.244) 16.878 1.133 ( -24.804 0.000 26.058) 35.976 1.308 ( 5.358 0.000 4.561) 7.036 1.336 ( -0.420 0.000 8.462) 8.472 1.470 ( 8.976 0.000 2.094) 9.217 1.514 ( 11.254 0.000 -5.910) 12.712 1.612 ( 3.496 0.000 1.837) 3.949 1.666 ( 6.581 0.000 -2.755) 7.134 1.844 ( 12.044 0.000 8.218) 14.580 1.897 ( -6.188 0.000 0.717) 6.230 1.964 ( 0.316 0.000 -4.200) 4.212 1.995 ( 0.575 0.000 -21.281) 21.289 2.015 ( -2.587 0.000 -1.076) 2.802 2.037 ( -0.123 0.000 -4.945) 4.946 2.056 ( -2.650 0.000 0.218) 2.659 2.108 ( 1.120 0.000 -0.379) 1.182 2.124 ( 0.378 0.000 0.704) 0.798 2.308 ( -1.988 0.000 -0.043) 1.989 2.316 ( 7.452 0.000 0.562) 7.473 2.377 ( -4.959 0.000 -2.626) 5.611 2.651 ( -8.337 0.000 -0.857) 8.381 2.730 ( -9.860 0.000 -6.996) 12.090 2.995 ( -6.554 0.000 12.607) 14.209 3.057 ( -4.060 0.000 9.488) 10.320 3.292 ( 6.885 0.000 -5.428) 8.768 3.411 ( 12.501 0.000 -2.310) 12.712 3.488 ( 12.290 0.000 7.213) 14.251 3.636 ( 5.953 0.000 -0.667) 5.991 3.869 ( 5.289 0.000 -1.204) 5.424 4.055 ( -0.871 0.000 1.990) 2.172 4.121 ( -6.122 0.000 -2.980) 6.809 4.204 ( -1.046 0.000 1.204) 1.595 4.248 ( -0.812 0.000 -1.890) 2.057 4.874 ( 6.029 0.000 4.485) 7.514 4.985 ( 2.497 0.000 0.412) 2.531 5.251 ( 0.743 0.000 4.573) 4.633 5.449 ( 4.085 0.000 -0.741) 4.152 5.653 ( -0.728 0.000 0.515) 0.891 5.702 ( 7.716 0.000 -2.063) 7.987 5.751 ( -2.753 0.000 3.020) 4.087 5.966 ( 0.314 0.000 -2.369) 2.390 6.085 ( -1.171 0.000 -0.087) 1.175 6.134 ( 1.445 0.000 2.449) 2.843 6.139 ( -6.001 0.000 5.598) 8.207 6.160 ( -3.714 0.000 -3.676) 5.226 6.297 ( 5.148 0.000 1.585) 5.387 6.383 ( -2.712 0.000 -3.013) 4.054 6.427 ( -6.876 0.000 0.499) 6.894 6.515 ( -5.078 0.000 2.256) 5.556 6.586 ( -1.110 0.000 1.105) 1.566 6.634 ( -8.237 0.000 -8.235) 11.647 6.686 ( -2.022 0.000 0.498) 2.082 6.772 ( -4.889 0.000 1.196) 5.033 6.849 ( -1.574 0.000 -1.492) 2.169 6.917 ( -2.098 0.000 0.211) 2.109 6.964 ( 4.936 0.000 -3.652) 6.140 7.007 ( 2.495 0.000 0.084) 2.496 7.021 ( 0.726 0.000 0.888) 1.147 7.086 ( 0.155 0.000 -0.181) 0.238 7.232 ( 5.349 0.000 -3.516) 6.401 7.261 ( -1.015 0.000 0.065) 1.018 7.362 ( -8.448 0.000 3.109) 9.002 7.383 ( 1.610 0.000 -0.637) 1.731 7.472 ( -3.988 0.000 -0.672) 4.044 7.515 ( -0.408 0.000 0.481) 0.631 7.648 ( 0.393 0.000 -0.146) 0.419 7.676 ( 4.314 0.000 -6.704) 7.972 7.731 ( 0.273 0.000 0.040) 0.276 7.856 ( 2.385 0.000 -1.199) 2.669 7.959 ( -0.457 0.000 4.273) 4.298 8.092 ( 1.028 0.000 -0.566) 1.173 8.321 ( 8.665 0.000 9.215) 12.649 8.401 ( 7.906 0.000 -3.458) 8.629 8.510 ( -3.144 0.000 0.046) 3.145 8.666 ( -3.882 0.000 -6.229) 7.340 8.780 ( -1.484 0.000 -0.319) 1.518 8.895 ( -3.788 0.000 1.025) 3.924 9.139 ( 1.249 0.000 -1.494) 1.948 9.319 ( 5.855 0.000 1.641) 6.081 9.421 ( 2.818 0.000 -0.055) 2.819 9.689 ( -4.522 0.000 0.543) 4.555 9.787 ( -5.802 0.000 1.194) 5.923 9.823 ( -8.356 0.000 -8.409) 11.855 9.963 ( 0.992 0.000 -0.404) 1.071 10.007 ( -1.435 0.000 3.570) 3.848 10.429 ( 6.034 0.000 6.486) 8.859 10.746 ( 2.560 0.000 -0.588) 2.627 ======================= Grid point 70 (27/56) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -4.351 11.458 16.061) 20.203 0.601 ( 2.615 13.972 15.145) 20.771 0.906 ( 4.157 3.675 -16.724) 17.621 0.949 ( -1.415 6.048 -17.843) 18.894 1.149 ( -1.540 27.224 22.794) 35.540 1.400 ( 1.958 5.266 6.722) 8.761 1.517 ( -2.942 7.026 7.335) 10.575 1.566 ( -2.302 -3.037 -0.334) 3.825 1.647 ( 5.304 5.992 -3.843) 8.877 1.721 ( -0.428 5.341 0.451) 5.377 1.819 ( -6.675 10.736 -6.455) 14.194 1.899 ( -3.548 5.655 -7.338) 9.920 1.928 ( 1.199 8.779 -7.022) 11.305 1.967 ( 7.220 8.405 -3.159) 11.522 2.061 ( 3.124 3.913 4.792) 6.931 2.088 ( -1.047 9.511 0.709) 9.595 2.155 ( 3.103 5.077 1.512) 6.139 2.226 ( 0.564 5.229 -3.309) 6.213 2.238 ( -0.593 10.745 2.822) 11.125 2.254 ( -1.327 9.887 -0.249) 9.979 2.292 ( 0.028 4.510 1.516) 4.758 2.405 ( -0.929 10.672 -1.975) 10.893 2.451 ( -8.639 5.869 -4.485) 11.366 2.496 ( 1.921 1.417 -2.341) 3.343 2.711 ( 0.564 3.283 -2.536) 4.187 2.864 ( 2.329 1.016 2.382) 3.483 3.104 ( 2.970 4.427 12.852) 13.914 3.278 ( -1.783 0.602 -2.902) 3.458 3.599 ( 0.043 -2.503 1.283) 2.813 3.650 ( 0.871 -1.090 1.310) 1.914 3.785 ( -0.565 -2.632 4.645) 5.369 3.866 ( 4.845 -3.860 2.420) 6.650 3.930 ( -2.483 -2.067 -3.785) 4.977 3.961 ( -5.183 -2.183 -6.334) 8.470 4.166 ( 0.697 -3.865 0.226) 3.934 4.210 ( 0.855 -3.103 0.310) 3.234 4.853 ( 1.007 -7.858 2.347) 8.263 4.948 ( -0.266 -6.926 0.269) 6.936 5.240 ( 0.590 -5.261 3.722) 6.471 5.338 ( -0.278 -8.836 -3.984) 9.697 5.597 ( -0.609 -7.453 -1.540) 7.635 5.697 ( 1.598 -1.646 1.719) 2.867 5.963 ( 1.118 -3.058 2.173) 3.914 5.992 ( -2.652 -3.687 -0.833) 4.618 6.070 ( -2.990 -1.664 -0.001) 3.421 6.122 ( -0.159 4.414 0.120) 4.419 6.178 ( 2.459 8.223 -2.450) 8.925 6.256 ( 0.275 7.909 1.787) 8.113 6.284 ( 2.362 3.353 0.226) 4.108 6.427 ( -1.260 9.748 0.451) 9.839 6.509 ( 2.986 9.383 1.225) 9.922 6.565 ( -4.558 6.589 -2.803) 8.488 6.607 ( 4.578 -0.214 0.298) 4.593 6.619 ( -5.296 -0.966 0.592) 5.416 6.723 ( 4.416 12.277 -7.815) 15.208 6.759 ( 2.045 3.988 3.214) 5.515 6.838 ( -1.062 3.023 -3.512) 4.754 6.881 ( 1.148 -0.921 0.038) 1.472 6.989 ( -0.249 0.773 -3.894) 3.978 7.027 ( -0.926 0.738 0.600) 1.327 7.075 ( -1.146 0.516 -0.247) 1.281 7.129 ( -1.271 4.335 -0.463) 4.541 7.182 ( 0.015 0.349 -0.864) 0.932 7.270 ( -1.126 3.836 1.412) 4.240 7.342 ( -0.177 7.845 0.301) 7.853 7.442 ( -0.739 4.048 0.816) 4.195 7.494 ( 2.341 -1.036 -2.574) 3.631 7.562 ( 1.496 5.739 -0.288) 5.938 7.635 ( -1.249 -0.507 0.870) 1.604 7.732 ( -1.480 0.735 -2.104) 2.676 7.741 ( -0.322 2.160 -3.022) 3.728 7.893 ( 0.072 -0.140 -0.273) 0.315 7.953 ( -1.502 1.774 3.018) 3.810 8.156 ( 1.896 6.684 1.255) 7.060 8.380 ( -4.459 3.153 -5.903) 8.042 8.488 ( -1.993 0.900 1.109) 2.452 8.624 ( -0.877 -0.224 -0.888) 1.268 8.643 ( 3.528 -1.970 -0.776) 4.115 8.753 ( 2.287 3.086 -3.472) 5.178 8.808 ( 0.651 -2.413 0.151) 2.503 9.166 ( 0.695 -2.259 -0.464) 2.409 9.302 ( -8.611 -2.322 2.404) 9.237 9.429 ( 0.567 -2.701 -1.810) 3.300 9.608 ( 5.858 -2.749 0.826) 6.524 9.639 ( -0.721 -4.025 0.145) 4.091 9.695 ( -0.188 -3.591 0.723) 3.668 9.945 ( 1.211 -5.876 1.779) 6.257 9.948 ( 1.785 -5.024 1.136) 5.452 10.422 ( 0.291 -10.005 5.626) 11.482 10.734 ( -0.102 -3.711 -0.351) 3.729 ======================= Grid point 71 (28/56) ======================= q-point: ( 0.20 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 5.790 12.950 7.624) 16.104 0.789 ( 2.400 8.636 0.099) 8.964 0.824 ( 4.809 9.127 4.776) 11.368 1.009 ( 6.932 8.726 -16.202) 19.665 1.294 ( -5.525 0.771 5.017) 7.503 1.432 ( 12.615 14.613 10.725) 22.084 1.470 ( -6.257 7.660 0.740) 9.919 1.583 ( 2.186 4.632 6.909) 8.600 1.658 ( -8.404 5.076 1.714) 9.966 1.662 ( -3.438 8.682 -0.116) 9.339 1.704 ( 0.833 8.118 3.614) 8.925 1.855 ( 1.648 6.543 -6.904) 9.653 1.902 ( 1.937 10.101 -7.958) 13.004 1.979 ( -14.497 7.150 0.442) 16.171 2.020 ( -0.168 6.633 -0.543) 6.657 2.106 ( 0.083 5.109 -5.485) 7.497 2.110 ( 1.225 9.166 -1.183) 9.323 2.162 ( -3.505 6.048 -0.999) 7.061 2.228 ( 0.959 8.018 -0.561) 8.095 2.267 ( -2.252 12.467 -1.198) 12.725 2.330 ( -1.502 6.714 2.080) 7.188 2.390 ( 4.136 7.341 -1.278) 8.523 2.405 ( 7.947 5.191 -2.120) 9.726 2.643 ( 9.764 1.952 4.366) 10.872 2.663 ( 0.795 1.332 -1.556) 2.197 3.096 ( 9.886 0.472 -1.300) 9.982 3.187 ( -8.602 0.908 1.787) 8.832 3.272 ( 7.547 3.896 4.266) 9.504 3.356 ( -15.325 -0.705 0.416) 15.347 3.544 ( -5.695 -1.259 0.497) 5.853 3.667 ( -11.584 -2.124 -5.147) 12.853 3.800 ( -7.095 -1.254 2.566) 7.648 3.993 ( 1.843 -3.619 3.025) 5.064 4.013 ( 6.612 -2.940 1.818) 7.461 4.181 ( 0.527 -3.195 0.101) 3.239 4.243 ( 2.385 -3.351 -3.065) 5.130 4.834 ( -3.003 -6.814 -1.021) 7.516 4.926 ( -0.861 -5.328 0.728) 5.446 5.255 ( -0.280 -6.546 3.546) 7.450 5.293 ( -2.039 -5.152 -3.316) 6.457 5.573 ( 0.059 -3.997 -1.632) 4.318 5.723 ( 0.667 -0.542 -0.945) 1.278 5.940 ( -0.987 3.924 2.910) 4.984 6.014 ( 2.066 2.583 2.351) 4.058 6.061 ( 2.046 4.360 -1.302) 4.989 6.135 ( 1.565 4.491 -0.235) 4.762 6.233 ( 0.887 2.389 -1.237) 2.832 6.302 ( 2.678 6.695 1.674) 7.402 6.321 ( 3.369 1.667 -0.366) 3.777 6.414 ( -4.421 4.070 -2.853) 6.652 6.463 ( -4.744 -0.306 -2.526) 5.384 6.515 ( 2.733 3.154 3.575) 5.495 6.610 ( 3.344 4.692 2.007) 6.101 6.726 ( 3.548 -0.581 3.672) 5.139 6.777 ( 2.007 3.504 -2.890) 4.965 6.803 ( 1.910 6.486 -4.924) 8.365 6.849 ( 1.460 7.157 -2.555) 7.739 6.890 ( -0.361 -0.102 -3.081) 3.104 6.927 ( 0.933 1.524 2.047) 2.717 7.012 ( -1.304 1.015 0.793) 1.833 7.075 ( 0.615 1.844 0.502) 2.008 7.091 ( -1.600 1.818 0.296) 2.440 7.227 ( -1.286 -1.199 0.955) 2.001 7.245 ( -0.343 1.000 0.218) 1.079 7.333 ( -0.906 6.816 0.210) 6.879 7.406 ( -3.626 0.597 2.321) 4.346 7.510 ( 0.823 -0.908 0.288) 1.259 7.601 ( 1.157 2.178 -2.496) 3.509 7.619 ( 2.660 4.111 -0.411) 4.914 7.680 ( 1.209 6.392 -1.760) 6.739 7.739 ( -0.080 0.737 -0.181) 0.763 7.861 ( -2.576 0.004 -0.334) 2.597 7.974 ( 1.385 1.129 3.611) 4.029 8.167 ( -4.317 4.105 -3.198) 6.761 8.347 ( 0.923 2.069 3.793) 4.418 8.431 ( -7.298 -0.279 1.584) 7.473 8.501 ( -1.096 3.347 0.873) 3.629 8.663 ( -0.814 -1.416 -3.825) 4.159 8.770 ( 0.279 -0.993 -2.312) 2.532 8.897 ( 3.789 -1.598 -2.331) 4.727 9.107 ( -1.358 -1.218 2.240) 2.888 9.254 ( -0.682 -2.538 4.979) 5.630 9.369 ( -4.284 -2.457 -1.225) 5.089 9.686 ( 5.931 -4.190 -0.891) 7.316 9.712 ( 2.224 -3.425 1.237) 4.267 9.781 ( 6.758 -4.580 -2.573) 8.560 9.937 ( -0.803 -2.834 -0.140) 2.949 9.998 ( 1.193 -7.912 -3.231) 8.629 10.380 ( -4.886 -8.369 3.777) 10.401 10.706 ( -2.191 -3.182 -0.373) 3.881 ======================= Grid point 72 (29/56) ======================= q-point: ( 0.40 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -4.057 5.349 2.323) 7.103 0.813 ( 8.273 9.602 6.105) 14.068 1.100 ( 12.185 13.231 9.206) 20.207 1.124 ( 9.111 9.092 -10.631) 16.694 1.250 ( -2.668 7.318 -2.959) 8.333 1.284 ( -3.564 7.462 0.240) 8.273 1.403 ( -15.239 5.704 -0.299) 16.274 1.518 ( -6.937 7.637 0.038) 10.317 1.578 ( 0.518 4.675 0.198) 4.708 1.624 ( -2.781 8.902 -1.245) 9.409 1.669 ( -8.121 8.490 0.022) 11.749 1.762 ( -0.217 15.074 3.512) 15.479 1.904 ( -6.849 1.785 -2.895) 7.647 2.046 ( 6.167 4.448 1.049) 7.676 2.059 ( 7.550 6.158 1.708) 9.892 2.110 ( 1.201 6.341 1.601) 6.649 2.152 ( 7.145 6.621 2.973) 10.185 2.186 ( 2.714 8.868 0.491) 9.287 2.203 ( -1.802 10.383 -0.929) 10.580 2.313 ( 7.564 8.417 4.342) 12.121 2.411 ( 6.662 8.663 -7.134) 13.051 2.442 ( 8.093 7.462 -4.306) 11.820 2.587 ( 6.795 4.156 -5.257) 9.543 2.659 ( -0.008 -0.290 -0.306) 0.422 2.734 ( -19.516 3.963 0.671) 19.926 2.858 ( 0.369 0.973 8.565) 8.628 3.082 ( -9.304 2.785 -4.307) 10.624 3.230 ( -6.249 1.246 -7.338) 9.719 3.396 ( 5.441 -2.552 1.776) 6.267 3.453 ( -9.064 -0.365 6.441) 11.126 3.531 ( 3.020 0.814 2.146) 3.793 3.702 ( -0.089 -0.791 -4.761) 4.827 3.981 ( -2.790 -3.273 4.704) 6.374 4.105 ( 1.874 -3.258 4.055) 5.529 4.182 ( -0.355 -2.778 -0.367) 2.825 4.278 ( 1.738 -2.938 -4.366) 5.542 4.782 ( -0.879 -5.408 -0.889) 5.551 4.919 ( -0.421 -3.186 -0.293) 3.227 5.242 ( -1.493 -4.786 1.943) 5.377 5.275 ( 0.754 -3.612 -0.897) 3.797 5.586 ( 1.166 -3.219 -2.441) 4.205 5.725 ( -0.294 0.778 -0.262) 0.872 5.948 ( 0.384 11.936 2.329) 12.167 6.057 ( 0.937 6.553 1.283) 6.743 6.132 ( 5.032 4.489 1.760) 6.970 6.186 ( 3.276 4.983 -0.239) 5.968 6.215 ( -1.131 5.062 -1.738) 5.470 6.297 ( -4.969 1.577 -3.703) 6.394 6.316 ( -4.510 -0.982 0.389) 4.632 6.378 ( 3.307 4.088 2.744) 5.931 6.440 ( 2.840 1.067 -2.509) 3.937 6.554 ( -1.770 -2.754 3.012) 4.448 6.656 ( 0.800 -0.019 -1.221) 1.460 6.768 ( 1.077 -0.632 0.149) 1.258 6.789 ( 1.588 1.031 1.842) 2.641 6.845 ( 2.906 6.740 -1.209) 7.439 6.866 ( 1.132 0.952 -0.390) 1.530 6.916 ( 1.073 1.635 -1.660) 2.565 6.972 ( -0.659 1.518 0.347) 1.691 6.988 ( 1.713 3.410 1.045) 3.956 7.055 ( -3.699 0.300 -0.393) 3.731 7.063 ( -1.583 1.924 0.471) 2.535 7.148 ( -3.165 2.752 0.464) 4.220 7.257 ( 0.856 -4.901 -1.094) 5.094 7.320 ( -0.054 5.049 0.060) 5.050 7.364 ( 0.603 1.463 0.404) 1.633 7.536 ( -0.692 -1.991 0.767) 2.243 7.589 ( 0.941 -0.289 0.092) 0.989 7.681 ( 0.169 1.390 -4.473) 4.687 7.737 ( 0.414 2.177 1.332) 2.586 7.777 ( 6.225 5.209 2.419) 8.470 7.825 ( -0.141 1.024 -0.070) 1.036 7.998 ( -1.444 1.034 4.169) 4.531 8.072 ( -1.521 2.462 -2.076) 3.561 8.220 ( -6.882 4.115 -0.581) 8.039 8.321 ( -4.866 2.371 -4.162) 6.828 8.596 ( 2.767 0.839 0.489) 2.933 8.634 ( 1.305 -0.014 3.892) 4.105 8.772 ( 0.800 -1.218 -2.533) 2.922 8.930 ( 0.359 -2.426 -0.317) 2.473 9.136 ( 2.349 -2.663 1.018) 3.694 9.223 ( -3.011 -1.094 -0.558) 3.251 9.319 ( -0.510 -4.102 1.987) 4.586 9.732 ( 0.145 -3.021 -0.548) 3.073 9.819 ( 5.607 -5.809 -0.376) 8.082 9.878 ( 2.935 -4.267 -0.334) 5.190 9.921 ( -0.111 -3.325 -0.502) 3.365 9.979 ( -2.044 -5.796 -2.737) 6.728 10.298 ( -3.466 -5.733 3.170) 7.411 10.666 ( -1.086 -2.578 -0.688) 2.881 ======================= Grid point 73 (30/56) ======================= q-point: (-0.40 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 3.755 6.090 2.171) 7.477 0.918 ( -8.552 4.824 7.931) 12.622 1.001 ( -13.386 7.891 -8.609) 17.764 1.098 ( -0.345 10.624 7.020) 12.738 1.296 ( -4.283 7.908 -6.663) 11.192 1.329 ( 9.651 14.304 -2.235) 17.400 1.383 ( 5.231 11.972 0.168) 13.066 1.467 ( 0.944 10.078 3.468) 10.700 1.533 ( 9.202 2.090 1.143) 9.506 1.622 ( 2.006 6.809 0.669) 7.130 1.694 ( 4.609 7.673 0.657) 8.975 1.831 ( 3.119 7.551 3.263) 8.797 1.852 ( 4.884 4.322 -4.634) 8.000 1.986 ( -20.230 9.864 4.622) 22.977 2.063 ( -2.257 5.586 0.271) 6.031 2.135 ( -0.112 6.253 0.102) 6.254 2.155 ( -0.349 7.249 0.072) 7.258 2.173 ( 1.809 8.183 2.187) 8.661 2.220 ( -0.704 10.345 -0.166) 10.370 2.266 ( -5.660 6.749 0.673) 8.834 2.409 ( -0.564 6.635 -0.617) 6.688 2.503 ( -9.219 2.641 0.307) 9.595 2.580 ( -10.594 5.288 -8.776) 14.738 2.725 ( 2.144 1.022 -8.335) 8.667 2.847 ( 15.932 5.253 -8.611) 18.857 2.899 ( 23.808 3.700 6.183) 24.875 3.028 ( -8.098 2.554 -1.380) 8.603 3.118 ( 5.962 -0.033 0.634) 5.996 3.256 ( -11.937 1.346 15.219) 19.389 3.487 ( 0.874 -1.999 2.890) 3.621 3.560 ( -0.436 -1.969 -3.839) 4.337 3.745 ( 4.916 -0.305 -4.921) 6.963 3.982 ( 1.784 -2.863 5.416) 6.381 4.142 ( 0.578 -3.189 4.347) 5.422 4.169 ( -0.398 -3.010 -1.991) 3.631 4.267 ( -1.627 -2.819 -4.240) 5.345 4.783 ( 0.650 -4.600 -1.007) 4.753 4.909 ( -0.166 -3.358 0.403) 3.386 5.227 ( -0.650 -3.408 1.817) 3.917 5.297 ( 1.639 -4.819 -1.187) 5.227 5.589 ( -0.040 -3.477 -2.777) 4.450 5.705 ( -1.790 0.534 1.271) 2.259 5.961 ( 0.426 14.527 1.110) 14.576 6.085 ( 1.355 9.099 -0.121) 9.200 6.164 ( -5.216 -1.153 1.181) 5.471 6.179 ( -1.396 4.979 0.968) 5.261 6.202 ( -2.852 0.940 -2.911) 4.182 6.252 ( 1.105 3.447 0.508) 3.655 6.279 ( 4.323 5.741 1.488) 7.339 6.417 ( -0.886 0.187 -2.118) 2.303 6.446 ( -2.098 0.246 -1.354) 2.509 6.540 ( 1.662 0.912 4.734) 5.100 6.648 ( -0.736 -2.784 -1.277) 3.150 6.775 ( -0.431 1.644 -2.298) 2.858 6.808 ( -2.199 2.177 3.078) 4.365 6.838 ( -3.585 1.089 0.728) 3.817 6.878 ( -2.128 0.069 -3.230) 3.869 6.908 ( -0.002 3.374 -0.664) 3.439 6.970 ( 2.301 0.898 0.176) 2.476 7.012 ( -1.120 1.968 -0.319) 2.287 7.038 ( 1.011 2.485 2.636) 3.761 7.048 ( 2.811 3.399 -0.537) 4.444 7.138 ( 2.606 2.228 0.954) 3.559 7.282 ( 1.759 -4.628 -2.575) 5.581 7.323 ( 0.488 5.179 -0.059) 5.202 7.412 ( 3.056 0.450 -3.129) 4.396 7.501 ( -1.284 -1.491 2.477) 3.163 7.593 ( -5.922 1.080 2.499) 6.518 7.639 ( 1.649 0.756 -1.926) 2.646 7.746 ( -0.146 2.146 0.375) 2.184 7.800 ( -2.668 1.712 -0.269) 3.181 7.857 ( -2.150 2.982 -3.394) 5.004 7.960 ( 1.511 1.799 7.142) 7.518 8.104 ( 2.462 3.150 -3.563) 5.355 8.230 ( 6.098 4.668 0.654) 7.707 8.250 ( 2.230 1.928 -0.521) 2.993 8.570 ( -2.454 0.635 1.734) 3.071 8.713 ( 2.359 0.344 -2.570) 3.506 8.777 ( 0.032 -1.648 -1.386) 2.153 8.916 ( -1.692 -2.791 0.891) 3.384 9.154 ( -2.292 -1.465 -2.688) 3.825 9.200 ( 2.983 -2.536 2.945) 4.899 9.335 ( 1.261 -4.174 1.167) 4.514 9.715 ( -1.807 -2.708 0.449) 3.286 9.851 ( -3.387 -5.122 -2.531) 6.642 9.876 ( -1.885 -5.854 -0.580) 6.177 9.928 ( -0.604 -2.274 -1.721) 2.915 9.944 ( 0.436 -6.295 0.676) 6.346 10.284 ( 1.101 -4.987 4.116) 6.559 10.670 ( 1.644 -2.703 -0.892) 3.287 ======================= Grid point 74 (31/56) ======================= q-point: (-0.20 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -11.794 13.017 4.174) 18.055 0.695 ( -11.099 9.791 12.151) 19.149 0.818 ( 5.446 5.230 -9.366) 12.030 1.109 ( -7.373 8.377 -14.161) 18.030 1.284 ( 0.833 10.676 11.010) 15.359 1.364 ( -4.485 6.682 6.508) 10.350 1.472 ( 1.542 10.030 2.990) 10.579 1.512 ( -3.879 13.832 8.104) 16.494 1.632 ( 0.530 0.806 0.615) 1.144 1.646 ( 7.591 9.321 -0.183) 12.022 1.763 ( 6.806 7.818 -4.099) 11.147 1.847 ( 7.696 1.777 7.516) 10.903 1.926 ( 4.519 4.118 -0.291) 6.121 2.014 ( -3.498 7.293 -1.403) 8.210 2.043 ( 4.994 6.595 -7.979) 11.493 2.077 ( -2.471 5.741 -7.528) 9.785 2.131 ( -0.709 7.578 -1.764) 7.813 2.162 ( 0.081 11.128 -4.001) 11.825 2.216 ( 0.448 9.182 -0.106) 9.193 2.276 ( -5.475 9.818 2.134) 11.442 2.354 ( 7.535 5.876 0.744) 9.584 2.368 ( -0.347 5.945 -4.139) 7.252 2.440 ( -2.378 7.547 -1.520) 8.057 2.661 ( -7.083 1.379 -2.422) 7.611 2.751 ( -10.373 2.259 -6.989) 12.710 3.013 ( -6.529 1.610 7.722) 10.239 3.089 ( -4.825 3.764 12.556) 13.968 3.305 ( 5.324 1.486 -4.365) 7.043 3.395 ( 13.446 -1.435 -2.526) 13.756 3.479 ( 12.318 -0.706 7.449) 14.413 3.612 ( 5.205 -2.325 -0.550) 5.727 3.842 ( 4.117 -2.529 -1.076) 4.950 4.016 ( -1.378 -3.287 2.008) 4.091 4.100 ( -5.461 -1.985 -3.033) 6.555 4.170 ( -1.048 -3.331 0.898) 3.606 4.210 ( -0.950 -3.711 -1.884) 4.269 4.804 ( 1.992 -4.626 1.155) 5.167 4.926 ( 1.559 -5.711 0.560) 5.947 5.224 ( -0.214 -2.139 2.610) 3.381 5.328 ( 1.780 -7.895 -2.741) 8.545 5.586 ( 1.097 -4.957 -2.958) 5.875 5.677 ( -0.879 -0.644 2.709) 2.920 5.976 ( 0.477 8.938 -0.864) 8.992 6.026 ( -4.540 -0.120 2.272) 5.078 6.114 ( -0.613 0.095 -3.759) 3.810 6.141 ( -1.561 3.457 -2.174) 4.372 6.194 ( 1.587 5.003 2.811) 5.954 6.230 ( -4.008 8.848 3.449) 10.307 6.348 ( -5.369 1.070 -0.431) 5.492 6.374 ( 4.024 4.692 1.211) 6.299 6.451 ( 5.420 -0.753 -1.767) 5.751 6.581 ( -4.021 6.578 1.080) 7.785 6.624 ( 2.361 2.184 0.479) 3.252 6.700 ( -5.601 6.078 -1.297) 8.366 6.750 ( -2.508 2.109 1.641) 3.665 6.765 ( -4.196 2.634 -1.097) 5.074 6.860 ( 0.965 -2.789 -1.213) 3.191 6.879 ( -1.834 2.676 -1.281) 3.488 6.983 ( -0.056 2.219 -2.311) 3.204 7.019 ( 1.623 1.588 -0.742) 2.389 7.074 ( 1.213 1.160 1.047) 1.978 7.085 ( 2.146 3.962 -0.249) 4.513 7.262 ( 5.248 0.630 -1.422) 5.474 7.279 ( -2.216 -2.211 -2.535) 4.028 7.338 ( 0.849 6.948 -0.466) 7.015 7.419 ( -1.782 1.371 2.503) 3.364 7.473 ( -2.262 -0.308 2.624) 3.478 7.543 ( 2.582 2.105 -0.792) 3.424 7.654 ( -1.159 2.304 -1.484) 2.975 7.717 ( 0.224 1.416 -2.140) 2.576 7.750 ( 0.082 2.963 -2.669) 3.988 7.862 ( 2.200 0.391 -0.717) 2.346 7.984 ( -1.216 1.796 3.552) 4.161 8.129 ( 1.635 2.894 -1.303) 3.570 8.367 ( 7.717 2.705 4.828) 9.496 8.436 ( 11.078 2.484 -1.840) 11.501 8.524 ( -2.511 1.592 1.096) 3.169 8.683 ( -3.098 1.527 -8.363) 9.048 8.762 ( -1.167 -1.669 -0.155) 2.042 8.869 ( -3.491 -2.530 1.048) 4.437 9.125 ( 0.975 -1.298 -1.451) 2.177 9.295 ( 5.350 -2.402 3.064) 6.616 9.378 ( 3.137 -3.969 -0.825) 5.126 9.660 ( -4.537 -2.796 0.467) 5.350 9.743 ( -5.599 -4.309 0.960) 7.130 9.764 ( -8.065 -5.606 -5.138) 11.085 9.924 ( -1.852 -6.740 4.108) 8.107 9.937 ( 0.848 -2.475 -0.233) 2.627 10.353 ( 3.608 -6.421 5.430) 9.150 10.712 ( 2.194 -3.303 -0.690) 4.025 ======================= Grid point 75 (32/56) ======================= q-point: ( 0.00 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.908 17.139 7.699) 18.811 0.927 ( 2.135 16.483 4.222) 17.148 1.042 ( 2.455 10.105 -9.754) 14.257 1.100 ( -2.389 10.629 -10.087) 14.846 1.483 ( -5.219 8.284 3.013) 10.245 1.557 ( 2.513 4.806 -1.179) 5.550 1.637 ( 0.884 6.215 1.933) 6.569 1.780 ( 0.908 18.695 6.424) 19.789 1.841 ( -0.757 14.590 6.589) 16.026 1.875 ( -0.508 13.917 4.421) 14.611 2.008 ( -4.005 9.512 3.349) 10.850 2.058 ( 1.410 8.937 1.411) 9.157 2.092 ( 5.606 4.854 -1.473) 7.560 2.161 ( 0.597 8.826 1.288) 8.940 2.198 ( -0.466 2.154 0.045) 2.204 2.257 ( 0.561 9.585 -7.529) 12.201 2.269 ( -1.086 13.152 -3.280) 13.598 2.358 ( -0.331 10.866 -7.737) 13.343 2.451 ( -0.077 10.877 0.148) 10.878 2.468 ( 0.160 6.066 -1.430) 6.235 2.496 ( 1.834 12.733 1.804) 12.990 2.575 ( -3.572 12.817 -1.393) 13.378 2.622 ( -1.911 10.188 -6.424) 12.195 2.717 ( -0.456 19.146 0.279) 19.153 2.859 ( 1.286 12.550 -1.543) 12.710 2.894 ( 0.915 1.862 1.448) 2.530 3.226 ( 1.008 6.972 8.700) 11.195 3.336 ( -0.193 6.627 -0.146) 6.631 3.516 ( -0.158 -6.018 1.108) 6.121 3.616 ( -0.435 -2.205 0.144) 2.252 3.730 ( 4.018 -3.091 5.438) 7.435 3.757 ( 1.206 -6.749 2.622) 7.341 3.882 ( -3.089 -2.356 -2.040) 4.387 3.930 ( -4.350 -0.196 -6.919) 8.176 4.071 ( 0.835 -5.581 -0.290) 5.651 4.130 ( 1.429 -4.641 -0.173) 4.859 4.736 ( -0.111 -4.787 -0.395) 4.804 4.790 ( 0.402 -7.930 0.464) 7.954 5.184 ( -0.350 -1.625 0.877) 1.879 5.217 ( 0.226 -3.718 -1.560) 4.038 5.524 ( 0.013 -1.372 -1.406) 1.964 5.670 ( 1.053 -0.966 1.499) 2.072 5.890 ( 1.390 -5.525 0.603) 5.729 5.898 ( -1.833 -3.791 0.441) 4.234 6.028 ( -2.181 -1.711 -0.661) 2.850 6.198 ( 1.258 -0.092 0.239) 1.283 6.240 ( 0.363 5.957 -1.364) 6.122 6.356 ( -0.171 2.758 0.717) 2.855 6.450 ( 0.509 6.658 -0.009) 6.677 6.507 ( 0.866 0.886 0.289) 1.272 6.542 ( -1.513 -3.353 0.834) 3.772 6.616 ( 1.575 3.968 1.301) 4.463 6.702 ( -2.529 4.496 -0.150) 5.160 6.760 ( -1.562 9.718 -2.024) 10.049 6.804 ( -0.758 0.403 -1.162) 1.445 6.835 ( 2.060 2.579 3.398) 4.737 6.879 ( 2.333 2.353 -0.072) 3.315 6.909 ( 0.810 3.461 -0.435) 3.581 7.038 ( 0.422 3.771 0.585) 3.840 7.089 ( -0.924 0.954 -1.650) 2.118 7.110 ( 0.343 6.480 -2.361) 6.905 7.195 ( -3.090 2.422 0.300) 3.938 7.238 ( 1.299 5.761 -1.076) 6.003 7.343 ( -0.596 3.217 2.623) 4.193 7.472 ( 1.010 2.653 -2.206) 3.595 7.524 ( -0.365 7.512 -0.240) 7.525 7.543 ( 0.420 3.515 -0.330) 3.555 7.622 ( -0.704 1.364 0.599) 1.648 7.658 ( 1.226 2.659 0.628) 2.995 7.732 ( -0.298 -0.007 -1.801) 1.826 7.793 ( 0.650 2.800 -2.294) 3.678 7.897 ( 0.216 0.503 0.222) 0.591 7.999 ( -1.538 2.895 2.783) 4.300 8.285 ( 3.920 6.269 3.875) 8.347 8.438 ( -1.895 2.106 -5.066) 5.804 8.476 ( -4.009 -2.511 -0.405) 4.747 8.580 ( 2.610 -3.453 0.237) 4.335 8.622 ( -2.491 0.005 -0.699) 2.587 8.738 ( -0.706 -4.240 -0.062) 4.299 8.803 ( 3.799 1.387 -6.665) 7.796 9.102 ( 0.586 -4.222 0.148) 4.265 9.247 ( -5.618 -3.176 3.094) 7.157 9.358 ( 1.722 -4.205 -0.978) 4.648 9.529 ( -0.117 -6.693 -0.272) 6.700 9.545 ( 1.643 -3.814 1.293) 4.350 9.604 ( 0.239 -5.356 0.224) 5.366 9.777 ( 0.966 -8.557 2.583) 8.990 9.882 ( 0.077 -3.882 0.276) 3.892 10.250 ( -0.321 -7.408 2.493) 7.823 10.644 ( -0.020 -5.191 -0.510) 5.216 ======================= Grid point 76 (33/56) ======================= q-point: ( 0.20 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 1.041 14.873 1.947) 15.036 0.991 ( 1.293 12.291 -0.043) 12.359 1.074 ( 7.875 14.018 5.116) 16.873 1.143 ( 6.500 7.602 -9.921) 14.088 1.392 ( -2.228 9.494 0.981) 9.801 1.542 ( -5.191 3.455 4.671) 7.791 1.645 ( 0.731 6.252 -6.099) 8.765 1.771 ( -5.107 8.895 -0.432) 10.266 1.812 ( -3.642 9.622 2.996) 10.716 1.884 ( -3.227 12.253 0.663) 12.689 1.981 ( -1.883 12.890 4.863) 13.905 2.078 ( 6.678 21.164 8.905) 23.913 2.117 ( 0.491 8.730 -0.883) 8.788 2.135 ( -6.632 5.566 -5.574) 10.297 2.178 ( -2.240 10.060 1.704) 10.446 2.218 ( 0.096 4.585 2.732) 5.338 2.253 ( -0.748 6.850 0.717) 6.928 2.372 ( 2.364 13.778 -6.813) 15.551 2.419 ( 1.421 12.244 -2.709) 12.620 2.486 ( 3.963 9.661 -4.050) 11.200 2.542 ( 0.607 11.354 -1.723) 11.500 2.589 ( 5.812 13.221 -3.675) 14.903 2.643 ( -1.506 15.110 1.831) 15.295 2.730 ( 5.641 10.377 3.636) 12.358 2.767 ( -1.816 11.702 -2.297) 12.063 3.101 ( 8.977 -0.007 -0.564) 8.995 3.229 ( -3.960 3.528 3.611) 6.416 3.327 ( -12.246 -1.108 0.340) 12.301 3.401 ( 1.396 7.621 0.524) 7.765 3.523 ( -5.186 -0.611 2.426) 5.758 3.617 ( -7.772 -2.315 -4.577) 9.312 3.782 ( -5.410 0.056 0.928) 5.490 3.889 ( 2.769 -6.477 2.955) 7.639 3.950 ( 3.915 -3.263 2.960) 5.893 4.101 ( 1.369 -4.792 -0.514) 5.010 4.161 ( 2.644 -4.509 -3.623) 6.360 4.703 ( -2.512 -6.168 -0.079) 6.660 4.813 ( 1.603 -5.685 -0.416) 5.922 5.180 ( -0.349 -1.937 1.328) 2.374 5.207 ( -0.586 -3.541 -1.490) 3.886 5.529 ( 1.077 -0.674 -1.556) 2.009 5.702 ( 1.556 -1.190 -0.227) 1.971 5.922 ( 3.361 -2.723 2.999) 5.264 6.000 ( 7.640 -4.170 -0.523) 8.720 6.044 ( 4.461 -2.917 -0.134) 5.332 6.246 ( 2.292 4.489 0.699) 5.089 6.277 ( 1.923 1.229 0.384) 2.314 6.360 ( 0.181 3.200 1.232) 3.434 6.413 ( -2.554 -1.576 -3.384) 4.523 6.464 ( -1.805 5.658 -1.452) 6.113 6.535 ( -2.766 3.366 1.624) 4.649 6.601 ( -1.358 5.921 -1.117) 6.176 6.680 ( -0.008 2.211 3.329) 3.996 6.769 ( -0.795 2.826 1.063) 3.122 6.793 ( 1.314 3.171 1.432) 3.719 6.888 ( 2.708 1.459 0.404) 3.102 6.896 ( 1.908 1.448 -4.039) 4.696 6.967 ( 3.609 4.415 -1.541) 5.907 7.032 ( -2.814 5.058 -3.606) 6.819 7.069 ( 0.807 4.238 3.473) 5.538 7.117 ( 0.440 2.895 -0.394) 2.955 7.152 ( -1.407 4.852 0.471) 5.073 7.228 ( -2.615 4.526 -0.615) 5.263 7.326 ( -3.074 4.630 0.523) 5.582 7.392 ( -5.650 -1.045 1.572) 5.957 7.486 ( -0.622 5.230 -0.437) 5.285 7.531 ( 1.168 5.724 -0.733) 5.888 7.623 ( -3.977 0.544 2.184) 4.570 7.705 ( 2.214 3.342 -5.269) 6.620 7.742 ( 3.090 1.512 -0.546) 3.483 7.809 ( 1.547 3.383 0.313) 3.733 7.875 ( -1.793 1.885 -0.319) 2.621 7.998 ( 0.336 1.763 4.101) 4.476 8.263 ( -7.642 4.706 -4.047) 9.845 8.394 ( -1.161 2.368 1.716) 3.146 8.410 ( -1.679 -1.470 1.303) 2.584 8.565 ( -1.131 2.532 3.311) 4.318 8.618 ( 0.743 -2.924 -2.386) 3.847 8.740 ( 0.831 -2.023 -2.167) 3.079 8.856 ( 2.166 -2.425 -4.827) 5.820 9.079 ( -2.311 -1.609 1.999) 3.453 9.173 ( -0.892 -5.599 4.382) 7.166 9.321 ( -4.484 -2.195 -1.126) 5.118 9.568 ( 4.318 -7.630 0.504) 8.781 9.627 ( 2.663 -5.155 0.597) 5.832 9.662 ( 5.589 -6.926 -2.160) 9.158 9.799 ( 0.301 -9.622 0.139) 9.628 9.890 ( 0.510 -3.833 -0.265) 3.876 10.222 ( -2.847 -7.117 2.255) 7.990 10.626 ( -1.453 -4.789 -0.411) 5.021 ======================= Grid point 77 (34/56) ======================= q-point: ( 0.40 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -1.902 13.309 0.403) 13.451 1.041 ( 0.136 12.100 4.737) 12.995 1.211 ( 7.694 4.307 -6.253) 10.810 1.346 ( 9.669 10.741 6.716) 15.936 1.425 ( 0.234 7.737 0.876) 7.790 1.467 ( 3.523 11.588 -1.451) 12.198 1.553 ( -10.092 8.523 -0.121) 13.210 1.675 ( -5.229 9.305 -0.296) 10.677 1.699 ( -0.284 7.308 -2.684) 7.791 1.823 ( -1.964 9.187 0.634) 9.416 1.878 ( -8.197 10.789 -3.788) 14.069 1.969 ( -5.688 5.809 -6.073) 10.148 2.098 ( -1.920 13.704 3.653) 14.312 2.158 ( 1.260 5.628 1.390) 5.932 2.222 ( 1.003 8.153 3.640) 8.985 2.260 ( 0.673 7.266 1.439) 7.437 2.387 ( 0.977 13.344 0.344) 13.384 2.398 ( 9.598 14.426 5.690) 18.238 2.456 ( 3.528 11.625 -0.333) 12.153 2.557 ( 1.826 16.406 1.252) 16.554 2.606 ( -0.262 9.831 -1.460) 9.943 2.629 ( 7.872 10.766 -4.803) 14.175 2.696 ( 5.135 11.496 -4.338) 13.317 2.779 ( 6.980 14.334 -7.892) 17.790 2.842 ( -5.560 5.818 7.147) 10.763 2.924 ( -10.679 7.998 4.380) 14.042 3.148 ( -6.117 3.386 -0.342) 6.999 3.272 ( -5.860 2.880 -9.317) 11.377 3.325 ( 2.804 -3.770 3.316) 5.751 3.449 ( -4.741 0.056 3.295) 5.773 3.581 ( 0.365 4.700 1.040) 4.828 3.692 ( -0.161 0.061 -3.884) 3.888 3.909 ( -1.107 -3.289 6.028) 6.955 4.018 ( 1.738 -5.223 3.909) 6.751 4.105 ( -0.374 -5.054 -1.212) 5.211 4.206 ( 2.104 -4.004 -4.097) 6.103 4.667 ( -0.663 -5.729 0.484) 5.787 4.836 ( 0.592 -4.929 -1.019) 5.068 5.175 ( -0.529 -2.053 0.816) 2.272 5.197 ( 0.080 -3.852 -0.622) 3.903 5.549 ( 1.068 -0.537 -2.129) 2.442 5.722 ( 0.211 -0.433 0.256) 0.546 6.024 ( 5.431 -1.719 3.106) 6.488 6.148 ( 6.503 -1.719 -1.789) 6.960 6.168 ( 5.343 -5.278 1.222) 7.609 6.217 ( -5.108 0.006 1.345) 5.282 6.290 ( 1.090 4.016 0.909) 4.259 6.357 ( -1.999 5.209 0.709) 5.625 6.370 ( -3.786 6.094 -2.235) 7.514 6.444 ( 2.093 0.101 -3.703) 4.255 6.475 ( -1.963 2.672 0.735) 3.396 6.602 ( 0.684 9.189 1.774) 9.384 6.708 ( 1.699 1.810 1.597) 2.952 6.741 ( -1.151 -0.439 -1.378) 1.848 6.808 ( -0.510 2.388 2.928) 3.812 6.920 ( 0.240 1.058 -4.753) 4.875 6.946 ( 2.172 4.785 -1.524) 5.471 6.971 ( -1.716 1.689 0.103) 2.410 7.006 ( 0.258 2.668 -1.410) 3.028 7.093 ( 0.612 6.230 3.216) 7.038 7.107 ( 0.087 6.281 2.232) 6.666 7.129 ( -5.127 2.378 1.893) 5.960 7.171 ( 2.858 2.559 -1.392) 4.081 7.241 ( -3.154 4.280 -1.689) 5.579 7.394 ( 2.671 1.741 -1.535) 3.538 7.462 ( -0.883 6.910 0.311) 6.973 7.512 ( -3.844 0.533 2.023) 4.377 7.601 ( 2.114 1.986 -0.812) 3.012 7.696 ( -1.736 0.662 -4.138) 4.536 7.777 ( 1.180 1.905 1.054) 2.476 7.845 ( -0.429 0.939 1.491) 1.813 7.889 ( 4.288 4.358 -0.300) 6.121 8.005 ( -1.678 0.725 4.900) 5.230 8.135 ( -3.236 3.757 -0.598) 4.994 8.292 ( -2.701 2.964 -3.010) 5.014 8.384 ( -3.687 3.214 -2.620) 5.549 8.609 ( -0.349 0.130 0.136) 0.397 8.631 ( 3.940 -0.200 5.242) 6.560 8.744 ( 0.477 -1.283 -3.241) 3.519 8.865 ( -0.071 -4.120 -1.653) 4.440 9.069 ( 0.348 -3.854 3.467) 5.196 9.183 ( -0.198 -4.334 -0.324) 4.350 9.230 ( -2.783 -3.064 -0.994) 4.257 9.656 ( 0.542 -4.529 0.541) 4.593 9.666 ( 4.148 -9.259 0.330) 10.151 9.747 ( 2.226 -8.730 -0.968) 9.061 9.794 ( -0.489 -8.969 0.216) 8.985 9.889 ( -0.321 -3.397 -1.315) 3.657 10.172 ( -2.051 -6.262 1.750) 6.817 10.598 ( -0.826 -4.219 -0.416) 4.319 ======================= Grid point 78 (35/56) ======================= q-point: (-0.40 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 2.522 13.296 -0.063) 13.533 1.029 ( -3.431 7.819 5.038) 9.914 1.203 ( -8.662 10.896 -4.879) 14.750 1.333 ( -5.169 11.409 4.698) 13.377 1.387 ( -0.565 6.283 2.703) 6.863 1.574 ( 3.701 7.854 -8.476) 12.133 1.633 ( 7.953 7.699 0.465) 11.079 1.650 ( 6.912 12.920 0.632) 14.666 1.693 ( -4.944 10.909 -6.171) 13.473 1.756 ( 3.128 7.718 3.301) 8.958 1.843 ( 3.442 7.321 4.548) 9.281 1.927 ( 4.376 7.530 -4.790) 9.940 2.108 ( 1.512 11.315 2.095) 11.606 2.173 ( -0.031 4.992 0.573) 5.025 2.223 ( -3.335 10.175 3.011) 11.123 2.284 ( 0.984 7.466 -0.129) 7.532 2.343 ( -11.839 13.630 4.866) 18.698 2.417 ( 1.361 13.480 1.639) 13.648 2.479 ( -5.036 13.922 -0.302) 14.808 2.514 ( -3.041 12.351 -0.729) 12.741 2.565 ( -2.843 11.989 2.093) 12.498 2.617 ( -0.442 15.432 -1.743) 15.536 2.731 ( -3.188 8.544 -2.482) 9.452 2.804 ( -0.464 8.727 -9.433) 12.859 2.992 ( 7.449 8.755 -4.959) 12.519 3.012 ( 15.037 7.918 -0.065) 16.995 3.085 ( -3.209 4.036 -1.256) 5.307 3.123 ( 5.309 0.802 2.673) 5.998 3.327 ( -7.549 5.354 8.651) 12.668 3.444 ( 3.705 -1.602 2.586) 4.794 3.516 ( -3.839 -1.383 -1.228) 4.262 3.744 ( 3.611 0.418 -4.994) 6.177 3.926 ( 1.072 -2.288 6.460) 6.937 4.054 ( 0.927 -5.498 3.662) 6.670 4.088 ( -0.707 -5.123 -2.759) 5.862 4.198 ( -1.905 -3.877 -3.860) 5.793 4.676 ( 1.262 -5.691 0.008) 5.829 4.826 ( -1.282 -4.845 -0.434) 5.031 5.172 ( 0.109 -1.903 0.738) 2.044 5.204 ( 0.663 -4.188 -0.781) 4.312 5.549 ( -0.350 -0.607 -2.212) 2.320 5.705 ( -2.052 -0.089 1.438) 2.507 6.078 ( -5.826 -5.219 0.997) 7.885 6.121 ( -2.634 -2.027 -0.892) 3.442 6.153 ( -2.649 -1.342 1.295) 3.240 6.265 ( -0.498 1.352 -2.192) 2.623 6.285 ( 2.341 3.389 4.501) 6.102 6.326 ( -0.792 2.822 -0.897) 3.066 6.362 ( 2.268 5.845 -0.983) 6.347 6.418 ( -1.362 0.544 -0.991) 1.770 6.483 ( 1.523 5.812 -0.367) 6.020 6.628 ( -0.023 5.751 0.983) 5.834 6.704 ( 1.318 5.338 -0.507) 5.522 6.753 ( 0.148 -0.563 -1.033) 1.186 6.819 ( -0.489 1.760 5.061) 5.380 6.862 ( -2.298 -0.821 -2.493) 3.489 6.936 ( -2.356 6.330 -2.048) 7.058 6.986 ( 2.759 0.909 -1.203) 3.144 6.994 ( -1.639 1.955 0.425) 2.586 7.094 ( -0.490 4.708 2.483) 5.345 7.126 ( 2.319 6.291 1.065) 6.789 7.146 ( 2.826 5.197 0.542) 5.941 7.174 ( -1.983 4.250 -0.891) 4.774 7.242 ( 4.498 1.871 -2.590) 5.517 7.412 ( -0.940 0.152 -1.918) 2.141 7.466 ( 1.639 6.996 -0.072) 7.186 7.498 ( 2.667 2.253 1.648) 3.861 7.610 ( -5.135 1.174 0.339) 5.278 7.655 ( 2.301 1.142 -1.666) 3.062 7.794 ( 0.203 1.621 -0.050) 1.634 7.832 ( -1.006 2.050 1.469) 2.715 7.905 ( -2.998 1.377 -1.948) 3.831 8.013 ( 1.212 3.395 6.097) 7.083 8.151 ( 4.139 2.326 -3.384) 5.830 8.282 ( 0.789 2.401 0.267) 2.542 8.348 ( 3.700 4.572 -1.850) 6.165 8.588 ( -1.800 1.174 2.618) 3.387 8.714 ( 2.598 -0.898 -0.559) 2.805 8.737 ( -0.400 -1.675 -3.557) 3.952 8.843 ( -1.746 -4.443 0.293) 4.782 9.100 ( 0.647 -4.290 0.433) 4.360 9.155 ( 0.418 -1.647 1.765) 2.450 9.229 ( 1.500 -5.889 -0.632) 6.110 9.646 ( -1.851 -4.128 0.769) 4.589 9.703 ( -1.024 -9.465 -2.750) 9.910 9.724 ( -3.414 -8.857 1.614) 9.629 9.793 ( -0.478 -8.938 0.316) 8.956 9.878 ( -0.222 -2.844 -0.584) 2.912 10.169 ( 1.282 -5.902 1.881) 6.326 10.600 ( 1.121 -4.288 -0.516) 4.462 ======================= Grid point 79 (36/56) ======================= q-point: (-0.20 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -3.645 13.628 3.239) 14.474 0.932 ( -3.233 12.546 2.939) 13.285 1.026 ( -3.282 15.252 -2.885) 15.865 1.254 ( -8.532 8.174 -6.130) 13.311 1.424 ( 9.466 7.072 -1.303) 11.888 1.558 ( -3.203 11.939 -0.640) 12.378 1.629 ( 0.456 1.285 -0.836) 1.599 1.741 ( 3.816 10.731 0.204) 11.391 1.835 ( 2.727 11.063 3.347) 11.876 1.889 ( 7.064 7.665 0.326) 10.429 1.940 ( 4.536 8.220 3.127) 9.896 1.977 ( -8.647 24.933 10.634) 28.452 2.046 ( 3.944 6.442 0.785) 7.595 2.153 ( 0.280 4.635 2.868) 5.458 2.188 ( 0.461 7.094 -0.413) 7.121 2.259 ( 0.614 8.955 -0.512) 8.991 2.299 ( -0.134 7.752 -1.096) 7.831 2.408 ( -3.410 14.732 -8.081) 17.146 2.437 ( -0.138 12.536 -2.601) 12.803 2.457 ( 0.358 9.290 0.597) 9.316 2.517 ( -2.690 13.247 -3.090) 13.866 2.603 ( 2.265 13.368 -1.831) 13.682 2.699 ( 0.183 18.910 1.331) 18.958 2.758 ( -0.559 10.212 -8.179) 13.095 2.817 ( -10.516 4.878 -4.247) 12.346 3.043 ( -5.786 1.352 3.693) 6.996 3.215 ( -3.336 8.538 9.825) 13.437 3.352 ( 3.961 3.234 0.365) 5.126 3.370 ( 10.749 -0.338 -3.919) 11.446 3.468 ( 11.045 -0.467 7.094) 13.135 3.557 ( 4.363 -2.506 -0.409) 5.048 3.784 ( 0.789 -2.771 -0.007) 2.881 3.943 ( -1.601 -3.693 1.069) 4.165 4.050 ( -2.455 -3.249 -2.612) 4.838 4.087 ( -0.308 -4.610 1.155) 4.763 4.115 ( -2.854 -5.363 -3.000) 6.776 4.712 ( 2.157 -4.960 -0.755) 5.461 4.796 ( -1.226 -6.451 0.685) 6.602 5.181 ( 0.368 -1.904 1.057) 2.209 5.213 ( 0.563 -3.858 -1.635) 4.228 5.532 ( -0.404 -0.885 -1.955) 2.183 5.668 ( -1.539 -0.176 2.162) 2.660 5.941 ( -6.417 -5.011 1.760) 8.330 5.999 ( -6.436 -4.332 -0.868) 7.807 6.093 ( -3.249 -2.574 -3.431) 5.380 6.235 ( -4.657 1.083 4.006) 6.238 6.263 ( -1.992 6.349 -0.881) 6.712 6.354 ( 1.566 4.702 1.960) 5.329 6.396 ( 2.960 -2.530 -2.280) 4.513 6.455 ( 3.660 4.318 -1.009) 5.750 6.530 ( 2.111 7.694 1.532) 8.124 6.610 ( -0.798 0.013 -0.416) 0.900 6.742 ( 0.080 5.472 -2.395) 5.974 6.769 ( 2.873 -1.255 1.055) 3.307 6.804 ( -1.585 3.646 2.834) 4.883 6.825 ( -1.410 5.310 4.104) 6.857 6.863 ( -2.855 4.167 -4.098) 6.505 6.943 ( -2.948 3.106 0.026) 4.283 7.036 ( 0.894 1.426 -0.901) 1.909 7.096 ( -0.004 3.691 0.940) 3.808 7.108 ( -0.194 4.749 -0.949) 4.847 7.195 ( 2.325 6.311 -1.375) 6.864 7.233 ( 2.180 2.435 -1.274) 3.508 7.335 ( 3.622 2.924 -0.957) 4.752 7.417 ( 3.546 -0.183 -0.099) 3.552 7.480 ( -2.018 3.459 0.873) 4.099 7.519 ( -0.259 7.511 0.468) 7.530 7.586 ( 4.666 2.389 1.763) 5.531 7.704 ( 2.576 1.360 -2.861) 4.083 7.747 ( -5.340 2.700 -0.493) 6.004 7.814 ( -1.542 2.677 -0.588) 3.145 7.872 ( 1.309 0.702 -0.255) 1.507 8.025 ( -1.465 2.565 2.875) 4.122 8.203 ( 3.270 4.864 -0.879) 5.926 8.393 ( 6.983 -0.338 2.741) 7.509 8.448 ( 4.542 -1.339 -2.280) 5.255 8.567 ( -0.510 2.435 1.916) 3.140 8.693 ( -3.185 -1.388 -3.948) 5.259 8.734 ( 1.198 -0.742 -5.060) 5.252 8.806 ( -2.005 -3.417 0.885) 4.060 9.089 ( 0.002 -2.494 -0.738) 2.601 9.224 ( 3.757 -4.828 2.393) 6.569 9.293 ( 4.934 -3.865 0.600) 6.296 9.582 ( -4.528 -5.390 -0.623) 7.067 9.626 ( -6.937 -7.306 1.284) 10.156 9.639 ( -2.873 -6.374 -1.221) 7.097 9.774 ( -1.267 -8.284 1.940) 8.602 9.879 ( 0.178 -3.394 0.430) 3.426 10.219 ( 2.312 -6.588 2.278) 7.344 10.629 ( 1.549 -4.897 -0.570) 5.168 ======================= Grid point 80 (37/56) ======================= q-point: ( 0.00 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 0.419 10.598 -0.460) 10.616 1.206 ( 0.228 17.368 2.499) 17.549 1.273 ( 0.192 12.565 -3.276) 12.987 1.396 ( -1.067 17.577 -3.030) 17.868 1.662 ( -1.375 7.645 -0.145) 7.769 1.695 ( -1.180 10.214 1.088) 10.340 1.770 ( 1.512 8.528 -3.978) 9.531 1.951 ( 1.219 5.105 -0.342) 5.259 2.032 ( -2.420 8.286 4.298) 9.643 2.119 ( 0.938 6.230 1.192) 6.412 2.167 ( 0.073 5.250 6.200) 8.125 2.177 ( 5.353 3.951 -3.390) 7.467 2.260 ( 1.509 5.383 0.497) 5.613 2.304 ( -0.632 4.436 1.708) 4.795 2.346 ( -3.937 3.059 -1.638) 5.248 2.387 ( -0.775 3.884 0.044) 3.960 2.499 ( 0.302 15.204 4.928) 15.986 2.521 ( 0.707 13.240 2.200) 13.440 2.640 ( -1.573 11.236 0.304) 11.350 2.725 ( -2.546 9.763 -1.768) 10.244 2.768 ( 0.400 10.844 -5.294) 12.073 2.811 ( 2.154 11.012 -0.881) 11.255 2.881 ( -0.355 18.384 -6.984) 19.669 2.961 ( 0.321 7.357 1.112) 7.448 3.070 ( 0.653 13.898 -0.894) 13.942 3.171 ( -0.191 17.178 -0.024) 17.179 3.352 ( 0.797 -4.923 -0.194) 4.991 3.388 ( -4.974 4.503 4.906) 8.312 3.477 ( 3.666 2.475 -2.571) 5.117 3.630 ( 3.597 2.398 5.567) 7.048 3.636 ( 1.518 2.049 -0.994) 2.737 3.680 ( -1.895 -1.810 1.977) 3.283 3.867 ( -1.867 1.142 1.533) 2.672 3.937 ( -3.864 -0.877 -0.700) 4.024 3.980 ( 1.027 -2.502 -3.180) 4.175 4.068 ( 1.924 1.252 -1.592) 2.794 4.646 ( -2.331 -4.622 0.906) 5.255 4.668 ( 2.467 -4.169 -0.792) 4.909 5.163 ( 0.198 -0.620 0.232) 0.691 5.171 ( -0.271 -1.249 -0.530) 1.384 5.524 ( -0.145 1.039 0.822) 1.333 5.662 ( 0.375 0.096 -1.677) 1.721 5.778 ( 0.481 -4.856 1.047) 4.991 5.848 ( 0.233 -1.385 -0.055) 1.406 6.014 ( -1.407 0.298 -0.481) 1.516 6.184 ( -0.423 -0.969 2.921) 3.106 6.345 ( 0.692 -0.744 -3.642) 3.781 6.380 ( 0.361 4.141 0.534) 4.191 6.437 ( -0.770 -3.165 0.104) 3.259 6.514 ( 1.384 1.054 1.999) 2.650 6.556 ( -0.253 1.441 -0.675) 1.611 6.698 ( -0.823 1.467 -1.246) 2.093 6.759 ( 0.460 2.887 0.689) 3.003 6.787 ( -1.309 -0.876 -0.668) 1.711 6.856 ( 0.961 0.675 2.595) 2.848 6.887 ( 0.410 1.296 -0.209) 1.375 6.934 ( -0.816 6.140 -1.076) 6.287 7.043 ( 0.022 6.774 -0.296) 6.780 7.084 ( 1.525 1.927 0.922) 2.624 7.121 ( 1.014 2.106 1.747) 2.918 7.222 ( -2.568 3.813 -2.842) 5.405 7.287 ( -0.106 6.722 -0.540) 6.744 7.332 ( 0.701 3.086 -0.562) 3.214 7.423 ( -0.852 4.748 2.312) 5.349 7.523 ( 1.143 2.638 -2.597) 3.874 7.580 ( -0.759 1.085 -0.427) 1.391 7.600 ( 0.455 1.397 -0.323) 1.504 7.685 ( 0.393 1.145 1.959) 2.302 7.725 ( -1.004 2.673 0.857) 2.981 7.759 ( 0.896 5.971 -2.502) 6.536 7.855 ( 0.223 3.422 -0.417) 3.454 7.909 ( 0.534 0.708 -0.396) 0.971 8.065 ( -1.510 3.849 3.338) 5.314 8.348 ( -1.138 -5.670 -0.796) 5.837 8.406 ( 3.516 2.053 2.541) 4.800 8.458 ( 1.785 -1.288 0.081) 2.203 8.536 ( -3.261 -0.411 -2.834) 4.340 8.614 ( -3.025 -2.556 0.074) 3.961 8.669 ( 0.888 -0.883 0.837) 1.506 8.815 ( 2.898 0.075 -7.188) 7.750 9.010 ( 0.194 -4.837 0.303) 4.850 9.176 ( -3.408 -4.191 3.080) 6.218 9.273 ( 1.440 -4.392 0.402) 4.639 9.387 ( -0.692 -7.084 -1.873) 7.360 9.468 ( -0.279 -4.335 1.607) 4.631 9.484 ( 1.721 -6.869 0.241) 7.086 9.630 ( 0.016 -5.741 1.793) 6.014 9.802 ( -0.053 -4.131 0.214) 4.137 10.138 ( -0.087 -3.894 0.386) 3.914 10.538 ( -0.004 -5.544 -0.319) 5.553 ======================= Grid point 81 (38/56) ======================= q-point: ( 0.20 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -0.767 11.718 -1.009) 11.786 1.260 ( 4.291 14.961 3.475) 15.947 1.269 ( 0.098 9.839 -3.391) 10.408 1.430 ( 4.266 16.715 0.919) 17.275 1.599 ( -2.636 8.798 -1.068) 9.246 1.661 ( -1.770 10.480 1.758) 10.773 1.781 ( 0.404 7.978 -3.595) 8.760 1.925 ( -4.171 6.660 -2.240) 8.171 1.989 ( -2.908 8.517 2.419) 9.319 2.063 ( -5.996 6.576 -0.262) 8.903 2.155 ( -2.964 6.553 1.715) 7.394 2.215 ( -5.475 3.471 -5.959) 8.805 2.256 ( 2.237 2.896 -2.503) 4.434 2.264 ( -2.087 5.773 4.732) 7.751 2.311 ( 0.793 3.282 3.011) 4.524 2.360 ( -1.167 5.195 3.712) 6.491 2.519 ( 0.093 3.814 0.200) 3.821 2.574 ( 1.122 12.869 2.508) 13.159 2.626 ( 0.661 11.825 1.537) 11.942 2.687 ( 1.076 7.049 -1.557) 7.298 2.790 ( 3.567 14.476 -1.681) 15.003 2.868 ( 3.748 12.553 0.807) 13.125 2.908 ( 4.244 17.855 -5.768) 19.238 3.037 ( 5.339 10.079 1.457) 11.498 3.089 ( 1.584 17.626 -3.047) 17.958 3.161 ( -0.758 11.782 0.156) 11.808 3.264 ( -7.197 -2.865 3.031) 8.318 3.351 ( -2.041 5.225 1.303) 5.759 3.503 ( -2.231 2.857 -3.536) 5.064 3.537 ( -4.724 3.224 0.014) 5.719 3.659 ( 0.657 5.891 -1.456) 6.104 3.764 ( 3.037 -3.088 0.372) 4.347 3.840 ( -1.425 4.575 5.458) 7.263 3.903 ( 0.684 0.285 3.107) 3.194 3.996 ( 0.375 -5.764 -1.331) 5.928 4.101 ( 2.501 -0.317 -3.748) 4.517 4.601 ( -2.248 -4.008 1.038) 4.711 4.712 ( 2.113 -4.456 -1.232) 5.083 5.155 ( -0.986 -1.390 -0.275) 1.726 5.163 ( -0.311 -0.518 0.195) 0.635 5.540 ( 1.324 1.647 0.190) 2.121 5.686 ( 2.227 -0.253 -1.355) 2.619 5.847 ( 5.288 -4.921 0.444) 7.237 5.911 ( 5.292 -2.859 0.250) 6.020 6.024 ( 2.714 0.440 0.464) 2.788 6.218 ( 1.526 -2.938 3.441) 4.775 6.364 ( 0.278 1.697 -1.259) 2.131 6.371 ( -1.230 -1.346 -2.946) 3.465 6.421 ( 1.780 2.572 2.035) 3.732 6.515 ( -1.366 1.096 -3.093) 3.554 6.550 ( -0.520 1.008 1.388) 1.793 6.690 ( -1.156 -0.298 1.456) 1.882 6.747 ( 0.704 5.553 -0.804) 5.655 6.781 ( -0.550 0.389 1.092) 1.283 6.885 ( 1.441 -1.337 1.115) 2.260 6.903 ( 1.039 0.492 -0.799) 1.400 6.918 ( -0.170 6.547 0.251) 6.554 7.039 ( -1.399 1.236 -1.135) 2.184 7.102 ( 0.757 3.626 -2.068) 4.242 7.167 ( 2.124 4.906 -0.577) 5.377 7.183 ( -0.215 3.918 2.880) 4.868 7.288 ( -0.084 7.396 -0.794) 7.439 7.327 ( -3.960 4.170 -0.205) 5.754 7.387 ( -1.659 1.122 0.935) 2.210 7.435 ( -2.968 6.422 -0.869) 7.127 7.548 ( 0.917 3.013 -0.911) 3.278 7.618 ( -5.298 -0.912 2.201) 5.809 7.662 ( -0.541 2.583 -0.001) 2.639 7.765 ( 0.366 6.016 -4.981) 7.819 7.785 ( 4.939 1.556 1.255) 5.329 7.854 ( -1.077 2.565 1.081) 2.985 7.913 ( 0.540 1.465 -2.094) 2.612 8.053 ( -0.906 3.519 4.838) 6.051 8.278 ( -5.848 -3.896 2.308) 7.396 8.408 ( -2.183 2.067 -7.384) 7.972 8.441 ( 0.130 1.366 -0.406) 1.431 8.555 ( 1.175 -1.961 4.751) 5.272 8.590 ( 0.910 -1.062 1.876) 2.340 8.702 ( 2.096 -1.375 -0.869) 2.653 8.817 ( -0.626 -1.110 -6.950) 7.065 9.030 ( 1.794 -4.662 -0.532) 5.023 9.065 ( -6.019 -3.743 4.465) 8.377 9.277 ( -2.649 -2.933 1.054) 4.090 9.408 ( 2.735 -7.754 -0.141) 8.224 9.500 ( 3.447 -7.851 -0.624) 8.597 9.536 ( 2.438 -6.077 -0.768) 6.593 9.629 ( -0.675 -6.761 1.402) 6.938 9.811 ( 0.680 -4.148 0.161) 4.207 10.115 ( -2.009 -3.581 0.345) 4.120 10.526 ( -0.973 -5.305 -0.221) 5.399 ======================= Grid point 82 (39/56) ======================= q-point: ( 0.40 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -0.519 14.085 0.068) 14.095 1.251 ( -1.184 9.698 -1.043) 9.826 1.341 ( 2.426 8.711 -0.114) 9.043 1.547 ( 4.667 10.064 5.486) 12.376 1.601 ( 4.683 10.122 1.199) 11.217 1.699 ( 2.951 12.212 -2.648) 12.840 1.728 ( -3.889 9.228 -1.935) 10.200 1.851 ( -0.231 8.405 -1.236) 8.499 1.862 ( -7.596 8.880 0.855) 11.716 1.978 ( -2.196 6.899 -0.499) 7.257 2.054 ( -6.302 6.742 -2.966) 9.694 2.091 ( -4.310 6.794 -4.325) 9.135 2.247 ( -0.904 3.313 1.737) 3.848 2.253 ( -0.779 4.117 0.198) 4.195 2.353 ( 1.510 4.375 2.840) 5.430 2.383 ( 1.020 5.190 4.650) 7.043 2.489 ( -1.693 -1.083 -1.337) 2.414 2.600 ( 1.043 3.989 3.484) 5.399 2.626 ( 0.017 9.872 0.007) 9.872 2.752 ( 3.829 2.682 -4.124) 6.234 2.893 ( 5.194 16.810 -2.889) 17.829 2.962 ( 3.996 11.772 -1.095) 12.480 3.002 ( 4.120 14.826 6.543) 16.721 3.051 ( -4.500 18.590 -0.973) 19.152 3.103 ( 0.629 10.823 1.172) 10.904 3.134 ( -2.185 13.147 0.430) 13.334 3.190 ( -0.149 2.710 -2.033) 3.391 3.320 ( 1.565 8.528 2.036) 8.906 3.384 ( -7.160 8.823 -3.961) 12.034 3.480 ( -0.682 5.028 -3.434) 6.127 3.706 ( 4.019 5.004 -2.774) 6.991 3.728 ( -5.418 6.161 2.583) 8.601 3.870 ( 1.030 -1.336 6.136) 6.363 3.938 ( 0.915 -0.512 3.652) 3.799 3.988 ( -0.247 -6.637 -2.308) 7.031 4.138 ( 1.745 -2.353 -3.336) 4.440 4.572 ( -0.802 -3.669 1.153) 3.929 4.739 ( 0.835 -4.557 -1.478) 4.862 5.140 ( -0.294 -1.725 0.063) 1.751 5.156 ( -0.339 -0.176 0.006) 0.382 5.562 ( 0.684 1.741 -0.782) 2.028 5.721 ( 0.975 0.538 -0.502) 1.222 5.967 ( 5.887 -4.525 0.778) 7.466 6.016 ( 3.535 -6.588 0.755) 7.514 6.087 ( 0.602 -2.503 0.213) 2.583 6.224 ( 0.523 -0.006 0.177) 0.553 6.315 ( -1.906 0.232 3.646) 4.121 6.401 ( -0.263 -2.064 0.033) 2.081 6.451 ( -0.444 0.745 -5.424) 5.493 6.490 ( 1.521 4.999 0.907) 5.304 6.540 ( -0.136 3.984 -0.692) 4.046 6.675 ( 0.064 -1.140 1.904) 2.220 6.761 ( -1.159 1.546 1.231) 2.291 6.791 ( 3.188 6.445 -0.715) 7.225 6.881 ( -2.345 2.646 0.918) 3.653 6.918 ( -0.003 -1.815 -0.467) 1.875 6.940 ( -1.171 1.238 -2.687) 3.181 6.995 ( 2.005 -0.452 -0.486) 2.112 7.082 ( -2.797 1.074 -0.079) 2.997 7.167 ( -1.462 5.241 0.742) 5.491 7.228 ( 2.134 5.932 2.789) 6.893 7.243 ( -0.097 5.849 0.819) 5.907 7.297 ( 0.423 7.881 -1.346) 8.006 7.368 ( -2.336 7.882 -2.709) 8.656 7.432 ( 2.865 2.155 -0.723) 3.657 7.486 ( -4.825 0.174 1.423) 5.034 7.598 ( 0.916 3.411 2.526) 4.342 7.669 ( 1.424 2.291 -1.028) 2.887 7.737 ( -1.767 5.303 -4.806) 7.372 7.811 ( -1.261 1.351 0.044) 1.849 7.850 ( -0.233 -0.560 3.279) 3.335 7.925 ( 1.285 1.078 -3.348) 3.744 8.058 ( 0.118 3.753 5.275) 6.475 8.197 ( -2.640 1.715 3.639) 4.812 8.351 ( -0.423 3.318 -6.354) 7.181 8.418 ( -1.964 0.169 -3.986) 4.447 8.595 ( 1.142 -1.665 5.929) 6.263 8.628 ( 1.633 0.285 2.667) 3.140 8.732 ( 1.075 -0.809 -2.796) 3.103 8.776 ( -1.095 -3.850 -3.365) 5.229 8.993 ( -2.255 -4.126 4.760) 6.690 9.066 ( 1.642 -6.003 -2.833) 6.838 9.208 ( -3.249 -0.368 -0.184) 3.275 9.472 ( 2.829 -9.848 0.856) 10.282 9.550 ( 1.040 -9.011 -1.114) 9.139 9.577 ( 1.582 -6.243 0.520) 6.461 9.616 ( -0.895 -7.822 0.876) 7.922 9.819 ( 0.101 -3.813 -0.306) 3.826 10.078 ( -1.307 -3.073 0.188) 3.345 10.507 ( -0.567 -4.928 -0.158) 4.963 ======================= Grid point 83 (40/56) ======================= q-point: (-0.40 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 0.585 13.517 -0.088) 13.530 1.225 ( -0.960 11.697 0.514) 11.748 1.375 ( 0.248 7.184 -2.125) 7.496 1.542 ( -5.442 11.059 3.914) 12.932 1.588 ( -3.449 12.018 3.311) 12.934 1.728 ( 0.229 8.262 -6.053) 10.245 1.783 ( 7.238 8.218 -2.343) 11.199 1.862 ( 1.606 8.919 -1.481) 9.183 1.876 ( 5.577 8.299 -2.693) 10.355 1.936 ( -2.056 9.655 1.627) 10.005 1.986 ( 2.707 7.072 3.220) 8.228 2.070 ( 4.199 7.104 -2.263) 8.557 2.232 ( -1.988 2.379 2.668) 4.090 2.245 ( 0.513 3.420 0.490) 3.493 2.377 ( 0.697 4.756 0.214) 4.812 2.405 ( -0.037 3.858 3.823) 5.431 2.469 ( -0.272 1.972 0.312) 2.015 2.620 ( -0.314 7.266 0.268) 7.278 2.655 ( 3.043 4.725 -0.183) 5.623 2.771 ( -2.222 5.671 -6.285) 8.752 2.820 ( -7.209 13.541 3.035) 15.638 2.980 ( -1.363 14.883 -0.495) 14.953 3.005 ( -4.107 16.365 0.056) 16.872 3.065 ( 4.978 17.346 1.133) 18.082 3.100 ( -3.777 2.669 3.363) 5.719 3.183 ( 5.100 4.241 0.330) 6.641 3.206 ( -5.367 10.048 -6.913) 13.325 3.260 ( 6.612 15.377 2.125) 16.873 3.412 ( 3.417 6.032 0.089) 6.933 3.472 ( 2.405 6.533 -6.255) 9.359 3.607 ( -6.923 10.536 5.760) 13.860 3.776 ( 2.428 3.169 -1.705) 4.341 3.896 ( -0.159 -2.576 6.707) 7.186 3.953 ( 0.180 -2.386 1.621) 2.890 3.979 ( 0.170 -5.167 -2.643) 5.807 4.135 ( -1.232 -1.874 -3.310) 3.998 4.578 ( 1.069 -3.889 0.892) 4.131 4.731 ( -1.197 -4.400 -1.100) 4.691 5.144 ( 0.566 -1.679 -0.204) 1.784 5.154 ( 0.246 -0.242 0.145) 0.374 5.561 ( -0.485 1.733 -0.747) 1.948 5.711 ( -1.676 0.934 0.130) 1.923 5.975 ( -6.527 -5.289 0.135) 8.403 6.007 ( -3.808 -7.253 1.303) 8.295 6.100 ( 1.417 -1.452 -0.587) 2.112 6.243 ( 1.238 -0.877 -1.453) 2.101 6.322 ( -0.890 1.244 5.804) 6.002 6.382 ( 0.053 -1.500 1.061) 1.838 6.413 ( -0.278 0.674 -4.771) 4.827 6.507 ( -1.938 7.190 -0.214) 7.450 6.545 ( 1.479 0.894 -0.899) 1.948 6.691 ( 0.718 -1.429 0.615) 1.713 6.756 ( -0.308 5.349 1.292) 5.512 6.824 ( -1.246 -0.088 -2.974) 3.226 6.846 ( -0.538 3.531 1.665) 3.940 6.893 ( 2.580 3.449 2.110) 4.796 6.950 ( 0.102 -2.141 -2.185) 3.061 6.999 ( -2.171 -0.023 -0.844) 2.329 7.065 ( 1.261 2.743 0.875) 3.143 7.168 ( 0.263 5.036 0.743) 5.098 7.233 ( 1.248 4.940 1.504) 5.313 7.289 ( -0.706 6.853 0.534) 6.910 7.304 ( 0.902 5.589 -3.087) 6.448 7.326 ( 1.434 7.063 -0.236) 7.211 7.432 ( -0.515 1.840 -0.351) 1.942 7.513 ( 5.241 2.501 -1.002) 5.892 7.600 ( -3.458 1.991 2.577) 4.750 7.666 ( -0.714 5.290 0.176) 5.341 7.703 ( 0.965 3.164 -2.903) 4.402 7.801 ( 0.253 -0.003 0.993) 1.025 7.866 ( 0.759 0.476 1.018) 1.356 7.925 ( -0.635 1.656 -2.892) 3.392 8.084 ( 0.325 3.743 4.338) 5.739 8.200 ( 2.575 2.344 2.526) 4.302 8.334 ( -0.732 2.149 -3.790) 4.418 8.390 ( 1.381 0.389 -3.060) 3.380 8.614 ( -0.540 1.105 4.004) 4.189 8.669 ( 1.194 -2.143 2.508) 3.508 8.728 ( -0.044 -1.003 -5.318) 5.412 8.751 ( -0.952 -3.961 -1.142) 4.231 9.001 ( 1.063 -5.535 3.881) 6.843 9.084 ( 1.975 -5.303 -4.820) 7.433 9.174 ( 0.011 0.344 2.872) 2.893 9.504 ( -0.058 -10.288 -0.985) 10.335 9.522 ( -2.982 -9.308 0.273) 9.778 9.583 ( -2.328 -5.551 0.472) 6.038 9.611 ( 0.845 -7.818 0.969) 7.923 9.815 ( -0.341 -3.516 -0.058) 3.533 10.078 ( 1.269 -3.058 0.175) 3.315 10.508 ( 0.704 -4.951 -0.214) 5.006 ======================= Grid point 84 (41/56) ======================= q-point: (-0.20 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.678 11.650 -0.878) 11.703 1.212 ( -0.974 15.139 1.782) 15.275 1.307 ( -3.678 12.643 -1.126) 13.215 1.477 ( -5.108 13.958 -1.222) 14.913 1.589 ( 5.282 9.147 -0.658) 10.583 1.718 ( 1.085 7.874 -2.623) 8.370 1.788 ( -2.895 10.993 -4.837) 12.354 1.902 ( 3.509 6.515 -0.404) 7.411 2.013 ( 5.972 7.350 1.185) 9.544 2.032 ( 5.467 8.003 4.078) 10.515 2.068 ( 3.868 5.340 3.307) 7.377 2.174 ( 2.928 6.338 1.636) 7.170 2.192 ( -0.289 1.716 1.585) 2.354 2.278 ( 2.267 3.491 0.449) 4.187 2.389 ( 0.428 4.397 -0.400) 4.436 2.400 ( -1.358 4.221 1.054) 4.558 2.477 ( 0.694 9.404 1.760) 9.593 2.572 ( -5.000 11.951 1.010) 12.994 2.662 ( -2.063 13.723 1.414) 13.949 2.718 ( 2.964 9.281 -2.098) 9.966 2.779 ( -0.205 7.603 -4.401) 8.788 2.872 ( -5.519 10.519 -4.627) 12.748 2.959 ( -4.695 16.256 0.046) 16.921 2.998 ( -4.123 9.016 4.016) 10.696 3.091 ( -2.517 13.953 -5.346) 15.153 3.154 ( 2.543 16.718 -0.075) 16.910 3.296 ( 4.659 -3.239 0.414) 5.689 3.412 ( 4.619 1.957 2.977) 5.833 3.426 ( 1.507 6.055 -5.086) 8.050 3.526 ( -1.522 9.902 8.397) 13.072 3.560 ( 5.260 3.595 -0.662) 6.406 3.761 ( -3.306 0.787 0.100) 3.400 3.897 ( -1.469 -0.796 3.071) 3.496 3.963 ( -0.318 -4.052 1.036) 4.194 3.994 ( 2.179 -3.992 -2.425) 5.154 4.072 ( -3.201 2.027 -3.482) 5.146 4.617 ( 2.384 -4.297 0.357) 4.927 4.693 ( -2.206 -4.169 -0.304) 4.726 5.154 ( 0.562 -0.926 -0.214) 1.105 5.166 ( 0.730 -1.060 -0.081) 1.289 5.540 ( -1.328 1.570 0.189) 2.065 5.675 ( -1.304 1.006 -0.619) 1.759 5.837 ( -6.108 -5.549 0.845) 8.296 5.904 ( -5.245 -3.698 0.762) 6.463 6.064 ( -2.680 -0.285 -2.481) 3.663 6.236 ( -5.548 -0.068 4.891) 7.397 6.320 ( 4.149 -4.187 -2.190) 6.288 6.387 ( -0.698 3.632 -2.481) 4.454 6.437 ( -0.381 4.691 1.959) 5.098 6.469 ( 1.798 -2.315 -0.369) 2.954 6.560 ( -0.007 0.873 0.211) 0.898 6.728 ( 2.563 -1.377 -0.900) 3.046 6.732 ( -1.849 5.789 0.075) 6.077 6.805 ( -0.434 1.664 -1.128) 2.056 6.849 ( -0.553 1.134 3.356) 3.586 6.891 ( -1.466 0.358 0.270) 1.533 6.944 ( 0.461 4.535 -1.324) 4.747 7.035 ( 3.140 0.005 0.195) 3.146 7.062 ( -1.296 6.362 0.385) 6.504 7.127 ( -2.302 2.613 1.008) 3.625 7.265 ( -0.921 7.420 -0.694) 7.509 7.300 ( -0.090 4.664 -2.970) 5.530 7.322 ( 1.651 4.126 -0.162) 4.447 7.387 ( 6.446 1.864 1.198) 6.816 7.444 ( 0.918 3.949 -1.462) 4.310 7.527 ( -1.447 2.335 0.950) 2.907 7.624 ( 4.892 1.573 1.197) 5.276 7.681 ( 0.399 6.772 0.822) 6.834 7.720 ( 1.401 0.861 -3.572) 3.932 7.785 ( -3.401 0.692 1.945) 3.978 7.870 ( -0.461 2.791 -1.200) 3.073 7.896 ( -0.207 2.518 -0.360) 2.552 8.086 ( -1.201 3.587 2.877) 4.753 8.296 ( 5.080 2.736 1.797) 6.044 8.352 ( 3.514 -3.763 -2.888) 5.903 8.402 ( 0.272 -1.596 0.629) 1.736 8.609 ( -1.230 1.540 0.488) 2.030 8.663 ( -2.167 -0.754 2.358) 3.290 8.689 ( -2.310 -4.083 -3.251) 5.708 8.766 ( 3.224 -0.585 -4.720) 5.746 9.015 ( -0.523 -5.283 0.934) 5.391 9.132 ( 4.018 -3.862 -2.538) 6.124 9.237 ( 3.602 -2.063 4.976) 6.480 9.442 ( -3.527 -8.301 -2.382) 9.329 9.478 ( -2.656 -7.855 0.679) 8.319 9.521 ( -3.321 -6.120 0.917) 7.023 9.624 ( 0.110 -5.966 1.336) 6.115 9.808 ( -0.445 -3.777 0.349) 3.819 10.116 ( 1.921 -3.604 0.303) 4.095 10.527 ( 1.027 -5.344 -0.313) 5.450 ======================= Grid point 85 (42/56) ======================= q-point: ( 0.00 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 0.041 9.120 -0.361) 9.127 1.499 ( -0.248 10.727 -0.280) 10.734 1.515 ( 0.136 12.353 0.120) 12.355 1.715 ( -0.329 13.628 -1.017) 13.670 1.794 ( -0.655 7.461 -2.025) 7.759 1.914 ( -0.503 10.166 -1.105) 10.239 1.955 ( 0.192 9.330 -2.546) 9.674 2.012 ( 0.671 2.431 0.470) 2.565 2.158 ( -1.062 3.870 2.354) 4.653 2.211 ( 1.264 3.952 3.120) 5.191 2.241 ( 2.397 2.300 0.122) 3.324 2.262 ( 1.997 3.378 0.633) 3.974 2.324 ( -1.528 -0.171 2.757) 3.157 2.370 ( 0.804 4.861 0.884) 5.006 2.399 ( -2.405 3.033 0.319) 3.884 2.463 ( -1.118 3.597 -1.378) 4.011 2.552 ( 0.432 2.497 -1.000) 2.724 2.715 ( 1.853 -2.868 -4.781) 5.875 2.738 ( 0.312 1.905 0.137) 1.935 2.846 ( -2.513 2.367 -3.113) 4.649 2.926 ( -6.436 0.995 5.018) 8.222 3.065 ( 6.567 2.291 -0.430) 6.968 3.135 ( 3.786 6.644 1.177) 7.737 3.177 ( 0.884 17.273 5.054) 18.019 3.255 ( -1.111 2.672 0.998) 3.061 3.297 ( -3.657 -2.674 -1.929) 4.924 3.324 ( -1.036 9.131 -0.169) 9.191 3.472 ( -0.124 7.781 -5.407) 9.476 3.593 ( 1.442 9.087 1.411) 9.308 3.692 ( 2.001 1.230 2.234) 3.242 3.752 ( -2.856 11.104 3.672) 12.039 3.815 ( 0.936 7.541 -3.415) 8.331 3.864 ( 1.174 4.585 -0.599) 4.771 3.928 ( -1.542 1.542 -5.268) 5.702 4.099 ( 0.265 14.413 5.332) 15.370 4.209 ( -0.143 10.674 -2.117) 10.883 4.577 ( -1.086 -2.081 1.410) 2.739 4.611 ( 1.190 -1.905 -1.079) 2.492 5.159 ( -0.073 0.126 -0.058) 0.157 5.160 ( 0.023 -0.038 -0.034) 0.056 5.560 ( -0.387 2.673 2.418) 3.625 5.659 ( -0.597 -0.627 -1.354) 1.608 5.731 ( 1.543 0.403 -2.132) 2.662 5.846 ( 0.363 0.979 0.475) 1.147 6.038 ( -0.686 2.010 -0.316) 2.147 6.156 ( -2.213 -1.944 4.633) 5.490 6.271 ( 2.135 -4.734 -3.279) 6.142 6.368 ( -0.305 -2.904 -0.020) 2.921 6.492 ( -0.528 4.649 -0.799) 4.746 6.546 ( 2.332 0.359 0.772) 2.483 6.574 ( -0.620 2.380 0.132) 2.463 6.689 ( -2.564 -1.533 0.441) 3.019 6.727 ( 1.651 -2.776 -0.416) 3.257 6.827 ( -0.299 1.247 -0.448) 1.359 6.895 ( -0.583 3.452 0.543) 3.542 6.916 ( -0.385 2.110 0.566) 2.218 7.032 ( 1.137 3.179 1.280) 3.610 7.091 ( 0.379 1.990 -2.606) 3.301 7.134 ( 0.531 0.195 1.257) 1.378 7.204 ( 0.459 5.616 0.844) 5.697 7.293 ( -2.261 3.834 -2.469) 5.090 7.365 ( 0.846 1.530 0.294) 1.773 7.397 ( 0.199 2.925 -0.377) 2.956 7.478 ( -0.788 1.039 0.061) 1.305 7.568 ( 5.598 1.695 1.630) 6.072 7.609 ( -6.747 0.625 0.319) 6.784 7.637 ( 1.688 2.629 -1.654) 3.536 7.683 ( -1.932 0.005 1.103) 2.225 7.752 ( 0.845 0.952 -1.007) 1.623 7.854 ( 2.152 1.342 1.915) 3.178 7.907 ( 1.035 0.154 -0.707) 1.263 7.957 ( -0.810 5.530 -2.755) 6.231 8.135 ( -2.488 1.383 4.092) 4.984 8.210 ( -0.162 -4.834 -3.734) 6.110 8.363 ( 2.570 -4.665 3.357) 6.295 8.493 ( 3.553 2.449 1.533) 4.579 8.524 ( -3.859 -1.860 -0.578) 4.323 8.551 ( -2.150 -2.143 -3.133) 4.362 8.689 ( -0.097 1.845 2.645) 3.226 8.815 ( 2.616 0.075 -6.935) 7.413 8.923 ( 0.589 -3.918 1.019) 4.091 9.079 ( -2.439 -5.572 1.575) 6.283 9.186 ( -0.862 -4.479 1.443) 4.784 9.261 ( 1.296 -6.390 -2.337) 6.926 9.341 ( -0.368 -5.620 0.782) 5.686 9.397 ( 0.875 -3.447 1.133) 3.732 9.561 ( -0.199 -1.645 1.668) 2.351 9.727 ( -0.081 -3.425 -0.461) 3.457 10.097 ( 0.034 -0.445 -0.169) 0.477 10.431 ( -0.014 -5.290 -0.137) 5.292 ======================= Grid point 86 (43/56) ======================= q-point: ( 0.20 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.739 9.235 -0.357) 9.272 1.468 ( -1.941 9.544 -0.653) 9.762 1.532 ( 0.777 11.732 0.541) 11.770 1.720 ( -0.420 11.870 2.316) 12.101 1.758 ( -0.065 9.300 -1.935) 9.500 1.903 ( 0.453 11.937 -1.355) 12.022 1.944 ( -0.571 8.261 -1.625) 8.439 2.019 ( -0.650 3.134 -1.515) 3.541 2.132 ( -1.947 5.037 0.920) 5.478 2.170 ( -6.947 5.193 0.550) 8.691 2.229 ( -2.147 1.134 3.685) 4.413 2.264 ( -3.805 1.470 -1.967) 4.528 2.313 ( 2.008 2.571 -2.944) 4.394 2.358 ( -2.202 3.750 0.508) 4.378 2.373 ( -0.367 4.251 6.419) 7.708 2.444 ( -0.027 3.340 -1.275) 3.575 2.561 ( -1.655 2.431 -0.948) 3.090 2.616 ( -2.867 -1.894 -2.432) 4.210 2.729 ( -0.773 -1.084 -0.998) 1.664 2.832 ( -3.906 2.788 3.888) 6.176 2.941 ( 4.070 2.349 0.598) 4.737 3.069 ( 0.947 7.612 0.361) 7.679 3.124 ( -2.667 -5.671 -2.273) 6.667 3.202 ( -1.538 0.490 -2.254) 2.772 3.270 ( 3.989 7.352 2.586) 8.755 3.324 ( 0.330 9.535 0.989) 9.592 3.392 ( 6.807 12.529 3.180) 14.609 3.500 ( 3.242 9.467 -4.129) 10.825 3.634 ( 3.554 10.142 -1.771) 10.892 3.689 ( -3.511 12.990 5.778) 14.645 3.741 ( 2.256 5.015 -2.750) 6.148 3.845 ( 1.571 5.158 -0.454) 5.411 3.876 ( -1.351 -3.342 -4.594) 5.839 3.896 ( 1.468 7.113 1.318) 7.381 4.095 ( -2.146 13.543 3.754) 14.216 4.184 ( -1.572 8.428 -1.679) 8.736 4.552 ( -1.331 -0.905 1.109) 1.955 4.646 ( 2.032 -2.127 -1.144) 3.157 5.143 ( -0.994 0.195 0.050) 1.014 5.163 ( 0.037 0.360 -0.029) 0.363 5.588 ( 1.602 3.140 2.343) 4.233 5.690 ( 3.591 0.308 -1.845) 4.049 5.773 ( 3.431 -1.563 -1.706) 4.138 5.889 ( 3.397 0.136 -0.334) 3.416 6.048 ( 1.131 1.700 1.581) 2.582 6.166 ( 1.890 -2.026 2.664) 3.844 6.304 ( 1.837 -4.759 -1.867) 5.432 6.357 ( -1.117 -1.146 0.490) 1.673 6.475 ( -0.834 2.302 -1.158) 2.708 6.543 ( -1.133 0.208 -0.297) 1.190 6.595 ( 2.194 4.268 -0.699) 4.849 6.666 ( -1.180 -2.227 1.064) 2.736 6.763 ( 1.836 -0.689 0.082) 1.963 6.817 ( 0.271 -0.041 -0.259) 0.377 6.891 ( -0.623 2.507 2.951) 3.922 6.915 ( 0.933 1.544 -0.091) 1.806 7.041 ( -1.118 5.474 -0.362) 5.599 7.050 ( -2.781 0.824 -3.399) 4.468 7.122 ( -1.992 -1.027 0.782) 2.374 7.247 ( 2.557 3.162 -0.026) 4.067 7.277 ( 0.472 4.663 0.258) 4.694 7.386 ( -0.828 2.841 0.047) 2.959 7.401 ( -0.809 3.435 -0.870) 3.635 7.432 ( 0.091 2.354 0.213) 2.366 7.539 ( -0.353 2.554 0.807) 2.702 7.586 ( -5.862 -1.836 2.230) 6.536 7.609 ( 0.235 3.437 -1.951) 3.959 7.673 ( 0.540 0.763 0.257) 0.970 7.792 ( 2.366 -0.268 0.334) 2.404 7.882 ( -1.364 2.263 1.655) 3.118 7.911 ( -0.193 2.422 -6.033) 6.504 7.951 ( 1.473 4.252 -1.073) 4.626 8.096 ( -2.208 -1.525 5.541) 6.156 8.193 ( -0.593 -1.728 0.928) 2.049 8.392 ( 0.250 -3.833 -2.890) 4.807 8.463 ( -1.271 0.522 -3.165) 3.450 8.527 ( 0.166 -1.672 2.599) 3.095 8.579 ( 3.494 1.236 3.790) 5.301 8.685 ( -1.086 -0.607 0.575) 1.371 8.818 ( -0.203 0.959 -7.508) 7.571 8.927 ( -0.268 -4.671 -1.090) 4.804 9.008 ( -4.043 -3.100 3.629) 6.255 9.177 ( -0.593 -6.712 3.438) 7.565 9.304 ( 2.233 -4.134 -2.584) 5.362 9.338 ( 0.616 -7.130 0.052) 7.157 9.422 ( 1.107 -4.956 -0.203) 5.082 9.551 ( -1.022 -1.619 1.758) 2.599 9.734 ( 0.723 -3.587 -0.303) 3.671 10.080 ( -1.434 -0.172 -0.193) 1.457 10.422 ( -0.733 -5.196 -0.059) 5.248 ======================= Grid point 87 (44/56) ======================= q-point: ( 0.40 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 0.401 9.597 0.004) 9.605 1.438 ( -0.235 9.190 -1.511) 9.316 1.525 ( -1.254 9.418 0.103) 9.502 1.740 ( 2.422 9.363 3.720) 10.362 1.801 ( 3.017 9.712 1.093) 10.229 1.901 ( -3.629 8.241 -1.293) 9.097 1.934 ( 2.622 10.993 -3.625) 11.869 1.980 ( -2.494 3.712 0.220) 4.478 2.024 ( -3.815 7.486 0.176) 8.404 2.105 ( -1.102 6.697 -0.206) 6.790 2.161 ( -3.077 5.191 -1.757) 6.285 2.222 ( -1.863 5.008 0.063) 5.344 2.290 ( -2.376 2.504 1.608) 3.808 2.325 ( -0.001 3.555 -1.796) 3.983 2.392 ( -3.945 -2.222 -1.429) 4.748 2.422 ( 2.127 3.186 3.420) 5.135 2.528 ( 0.668 3.722 2.314) 4.433 2.626 ( 0.377 0.106 2.463) 2.494 2.705 ( -0.506 -2.764 -3.258) 4.303 2.803 ( 0.335 3.937 0.201) 3.956 2.956 ( -0.207 -6.515 1.861) 6.779 3.030 ( -3.094 -3.766 -4.410) 6.573 3.171 ( 1.062 6.912 1.749) 7.209 3.207 ( 3.105 -1.080 -1.622) 3.666 3.307 ( -0.546 9.462 2.550) 9.815 3.331 ( 1.258 5.776 0.261) 5.917 3.484 ( 1.961 17.323 1.761) 17.522 3.550 ( 2.299 13.180 -2.381) 13.590 3.641 ( -3.476 10.901 6.451) 13.135 3.707 ( 2.676 15.727 -5.041) 16.730 3.774 ( 0.976 6.242 -3.467) 7.206 3.836 ( 1.049 -1.471 -1.972) 2.675 3.892 ( 2.736 2.936 -2.017) 4.492 3.928 ( 0.342 8.348 3.931) 9.233 4.044 ( -3.445 9.068 2.888) 10.121 4.150 ( -0.921 4.420 -1.134) 4.655 4.536 ( -0.482 0.311 0.889) 1.058 4.674 ( 0.896 -1.803 -1.220) 2.354 5.129 ( -0.320 0.477 0.314) 0.655 5.162 ( -0.085 0.727 -0.176) 0.753 5.613 ( 0.384 3.415 1.106) 3.610 5.747 ( 1.768 2.053 -2.077) 3.414 5.860 ( 4.294 -4.436 0.539) 6.197 5.950 ( 2.055 -1.591 -0.990) 2.781 6.058 ( -1.157 -0.589 1.964) 2.354 6.231 ( 3.453 0.608 -0.193) 3.511 6.316 ( -0.556 -2.187 2.336) 3.248 6.341 ( 0.001 -0.836 0.421) 0.936 6.462 ( -1.294 0.505 -4.357) 4.573 6.510 ( -0.910 -0.915 1.887) 2.286 6.646 ( -0.021 -1.528 0.702) 1.682 6.663 ( 3.657 6.313 -2.129) 7.600 6.766 ( -0.075 -1.004 0.688) 1.219 6.844 ( -2.097 -1.757 0.720) 2.829 6.890 ( 1.763 2.295 2.464) 3.800 6.949 ( 0.099 0.858 -1.275) 1.540 6.975 ( -0.827 0.089 -1.587) 1.792 6.995 ( -1.723 3.415 -1.036) 3.963 7.077 ( -2.863 0.743 1.249) 3.211 7.272 ( 0.561 4.393 -1.167) 4.579 7.296 ( 1.548 1.738 0.776) 2.454 7.341 ( -2.011 3.272 0.009) 3.841 7.413 ( 0.570 3.534 0.539) 3.620 7.451 ( -0.323 0.223 0.223) 0.451 7.515 ( -1.311 6.302 -2.678) 6.972 7.539 ( 1.043 4.283 1.902) 4.800 7.636 ( 1.889 0.571 2.024) 2.826 7.681 ( 1.064 0.356 -0.083) 1.125 7.784 ( -3.809 -0.735 -1.413) 4.129 7.833 ( -1.389 -1.118 -0.485) 1.848 7.878 ( -1.488 4.264 -3.112) 5.484 7.974 ( 1.271 3.872 -2.097) 4.584 8.113 ( 1.352 0.532 6.348) 6.512 8.197 ( 0.307 -0.474 3.101) 3.152 8.375 ( -1.052 -2.092 -3.939) 4.583 8.440 ( 0.245 2.567 -6.074) 6.598 8.554 ( 0.661 -1.840 5.421) 5.763 8.646 ( -0.343 -3.732 2.970) 4.782 8.652 ( 0.889 0.380 0.614) 1.146 8.783 ( -1.130 2.031 -4.695) 5.239 8.900 ( -1.319 -4.670 -0.288) 4.861 8.974 ( -0.168 -3.797 -0.611) 3.850 9.177 ( -0.746 -4.067 5.117) 6.579 9.321 ( 0.846 -4.426 -3.190) 5.521 9.356 ( 0.490 -9.498 -1.177) 9.583 9.437 ( 0.327 -6.412 0.169) 6.423 9.544 ( -0.256 -1.326 2.173) 2.558 9.745 ( 0.388 -3.634 -0.522) 3.692 10.052 ( -0.923 0.267 -0.198) 0.981 10.409 ( -0.432 -5.066 -0.001) 5.084 ======================= Grid point 88 (45/56) ======================= q-point: (-0.40 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -0.540 9.714 0.112) 9.730 1.449 ( 1.477 10.066 -2.161) 10.401 1.524 ( 1.026 8.232 0.250) 8.300 1.745 ( -3.427 9.189 2.915) 10.232 1.818 ( -1.217 11.043 2.785) 11.454 1.884 ( 2.597 7.346 -4.077) 8.794 1.956 ( 1.270 8.551 -3.963) 9.510 1.980 ( 0.923 3.553 0.965) 3.795 2.037 ( 5.056 7.628 -1.505) 9.275 2.107 ( 1.390 6.074 0.713) 6.272 2.124 ( -0.255 8.935 0.276) 8.943 2.217 ( 2.472 6.893 0.392) 7.333 2.262 ( -1.851 2.260 3.235) 4.359 2.294 ( -1.319 0.904 0.598) 1.708 2.386 ( 2.924 -0.494 -1.294) 3.236 2.467 ( 1.273 3.226 1.148) 3.654 2.552 ( 0.855 4.294 0.286) 4.388 2.624 ( -0.547 -3.542 1.660) 3.950 2.711 ( 1.393 -0.596 -2.100) 2.589 2.825 ( 2.019 3.366 -1.969) 4.391 2.942 ( -0.837 -4.969 1.989) 5.417 3.010 ( 1.334 -4.880 -2.204) 5.519 3.162 ( -2.567 0.493 2.120) 3.365 3.206 ( -1.235 4.435 -1.107) 4.735 3.268 ( -2.969 9.173 2.868) 10.059 3.406 ( 2.698 9.955 -3.518) 10.898 3.485 ( -2.513 14.750 2.074) 15.105 3.550 ( -0.292 12.186 -1.279) 12.256 3.594 ( -3.116 10.704 5.345) 12.363 3.710 ( 0.006 11.438 -2.539) 11.717 3.801 ( 1.938 4.720 -2.344) 5.615 3.839 ( 0.653 1.078 -4.574) 4.745 3.861 ( -5.702 9.651 1.112) 11.264 3.968 ( 1.443 6.630 0.366) 6.796 4.024 ( 0.833 7.617 4.274) 8.774 4.156 ( 1.901 4.469 -1.269) 5.020 4.539 ( 0.493 0.161 0.808) 0.960 4.668 ( -1.089 -1.716 -0.950) 2.244 5.132 ( 0.511 0.377 0.145) 0.651 5.161 ( 0.001 0.786 -0.110) 0.793 5.614 ( -0.618 3.603 1.104) 3.819 5.743 ( -1.270 2.146 -1.926) 3.151 5.860 ( -5.068 -4.689 0.680) 6.938 5.934 ( -2.664 -1.495 0.199) 3.061 6.080 ( 2.512 -0.677 0.269) 2.616 6.242 ( -1.569 0.489 -0.909) 1.878 6.311 ( -3.082 -3.947 1.512) 5.231 6.361 ( 1.864 1.833 3.797) 4.610 6.407 ( -0.465 -0.647 -3.696) 3.781 6.535 ( 2.049 -1.004 -0.168) 2.288 6.641 ( -3.396 3.955 0.102) 5.214 6.667 ( 0.111 0.518 -1.484) 1.576 6.786 ( 0.614 -2.223 -0.943) 2.492 6.823 ( 1.666 1.037 1.961) 2.774 6.897 ( -2.752 1.469 2.212) 3.825 6.953 ( 2.828 1.156 -0.512) 3.098 6.969 ( 2.145 1.347 -1.566) 2.978 6.979 ( -3.314 1.780 -0.361) 3.779 7.083 ( 3.445 1.121 0.706) 3.691 7.272 ( -0.942 4.184 -0.917) 4.385 7.311 ( 0.149 2.798 -0.242) 2.813 7.342 ( 2.495 0.518 -0.654) 2.631 7.405 ( -1.442 3.550 2.366) 4.503 7.456 ( -2.444 3.086 -0.366) 3.953 7.476 ( 2.607 4.692 -0.719) 5.416 7.600 ( 3.170 4.882 -2.250) 6.241 7.612 ( -4.656 0.146 2.454) 5.265 7.719 ( 2.530 0.296 -0.104) 2.549 7.753 ( 0.622 1.719 2.269) 2.913 7.812 ( -0.460 0.214 -6.247) 6.268 7.856 ( 0.466 -0.507 2.870) 2.951 7.989 ( 0.836 4.373 -2.665) 5.189 8.147 ( 0.353 2.083 3.749) 4.304 8.229 ( 1.914 0.502 3.838) 4.318 8.304 ( -4.449 -3.877 -2.699) 6.489 8.435 ( 0.504 3.107 -4.519) 5.508 8.591 ( 1.580 -3.188 4.126) 5.449 8.638 ( 0.261 -4.106 -2.221) 4.675 8.684 ( -0.222 2.586 5.140) 5.758 8.746 ( -0.643 0.368 -4.900) 4.956 8.892 ( 0.300 -5.032 -0.007) 5.041 8.997 ( 3.174 -3.687 -2.501) 5.471 9.181 ( -0.437 -1.245 5.828) 5.975 9.316 ( -0.496 -8.659 -4.100) 9.593 9.346 ( -0.902 -7.025 0.068) 7.083 9.431 ( -1.034 -6.844 0.667) 6.954 9.549 ( 0.060 -1.232 1.640) 2.053 9.745 ( -0.179 -3.503 -0.524) 3.546 10.052 ( 0.966 0.250 -0.187) 1.016 10.409 ( 0.492 -5.078 -0.039) 5.102 ======================= Grid point 89 (46/56) ======================= q-point: (-0.20 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -0.479 9.269 -0.305) 9.286 1.478 ( 1.762 11.218 -1.347) 11.436 1.529 ( -0.871 9.861 0.769) 9.929 1.724 ( 0.219 10.348 1.212) 10.421 1.799 ( -0.442 12.326 -3.290) 12.765 1.902 ( 1.737 9.617 -2.169) 10.011 1.964 ( -0.071 5.694 -3.592) 6.733 2.001 ( 0.698 4.126 -0.080) 4.186 2.140 ( 4.053 5.456 3.419) 7.608 2.155 ( 2.383 4.044 -0.219) 4.699 2.173 ( 2.904 5.451 3.135) 6.926 2.232 ( -0.871 3.948 5.209) 6.594 2.296 ( 4.964 3.174 -2.651) 6.461 2.320 ( 1.809 3.325 3.706) 5.297 2.424 ( 0.217 1.014 -0.497) 1.150 2.478 ( 0.122 3.421 -0.875) 3.533 2.562 ( -0.230 2.981 -0.773) 3.088 2.639 ( 3.225 -5.696 -4.221) 7.789 2.724 ( 0.601 2.540 -0.595) 2.677 2.905 ( 6.583 3.198 -1.086) 7.399 2.980 ( 0.974 6.018 3.899) 7.236 2.989 ( -1.188 -1.464 -2.746) 3.331 3.065 ( -6.827 -1.628 3.163) 7.698 3.209 ( 2.090 -0.300 0.585) 2.191 3.224 ( -2.382 10.920 2.439) 11.440 3.366 ( -2.996 10.555 -0.311) 10.976 3.437 ( -4.940 7.677 -2.797) 9.548 3.527 ( -2.835 10.924 -0.585) 11.301 3.565 ( 0.903 8.264 -0.417) 8.324 3.685 ( -2.939 8.268 2.866) 9.231 3.760 ( -0.862 9.067 3.574) 9.784 3.833 ( 0.141 6.929 -6.029) 9.186 3.848 ( 1.082 2.248 -1.516) 2.919 3.965 ( -0.801 2.368 -2.633) 3.631 4.064 ( 1.260 11.675 5.308) 12.887 4.197 ( 1.932 9.828 -1.605) 10.144 4.561 ( 1.344 -1.174 0.810) 1.960 4.632 ( -1.979 -1.932 -0.551) 2.820 5.146 ( 0.833 0.153 -0.199) 0.870 5.162 ( 0.070 0.324 0.083) 0.341 5.589 ( -2.412 3.398 2.310) 4.764 5.705 ( -1.422 1.747 -3.883) 4.489 5.745 ( -4.432 -3.039 1.100) 5.485 5.874 ( -2.934 0.246 0.851) 3.065 6.076 ( -2.291 1.339 -0.929) 2.812 6.221 ( -5.265 -1.850 4.846) 7.391 6.240 ( 1.736 -3.752 -2.968) 5.089 6.376 ( -0.429 -2.717 -0.578) 2.811 6.452 ( 4.176 0.836 0.084) 4.259 6.547 ( -2.438 3.866 -0.852) 4.649 6.577 ( -0.013 2.087 0.988) 2.309 6.695 ( 1.878 -2.440 -0.932) 3.217 6.766 ( -4.510 -0.558 -0.035) 4.545 6.815 ( 1.244 -1.056 -0.306) 1.660 6.901 ( 0.308 4.912 2.944) 5.735 6.927 ( -1.474 2.816 -0.722) 3.259 7.004 ( 1.764 1.150 -1.353) 2.503 7.033 ( 4.004 0.715 1.041) 4.199 7.129 ( 0.839 1.710 -0.331) 1.933 7.228 ( -2.492 5.697 0.228) 6.222 7.341 ( 0.384 0.607 -3.982) 4.046 7.369 ( -0.870 3.155 1.452) 3.581 7.405 ( -0.787 3.277 -0.831) 3.471 7.418 ( 4.507 1.893 1.524) 5.120 7.517 ( -2.752 2.103 1.954) 3.977 7.576 ( 4.585 1.707 0.294) 4.901 7.657 ( 2.579 2.485 -2.389) 4.305 7.734 ( -2.449 0.432 -4.138) 4.828 7.750 ( -1.369 1.033 2.062) 2.682 7.805 ( 1.812 1.233 4.777) 5.256 7.894 ( 1.447 0.048 -1.268) 1.924 7.981 ( -0.855 4.889 -2.331) 5.483 8.160 ( -0.404 3.596 2.452) 4.371 8.224 ( -1.426 -7.205 -3.542) 8.154 8.292 ( 2.825 -2.182 4.333) 5.614 8.439 ( 1.387 3.027 -1.322) 3.583 8.594 ( -2.385 -4.295 1.384) 5.104 8.614 ( -2.428 -1.585 -2.844) 4.061 8.682 ( -0.555 2.238 4.100) 4.704 8.766 ( 3.805 0.459 -5.728) 6.892 8.904 ( 0.744 -5.229 0.756) 5.336 9.065 ( 3.368 -3.529 -2.375) 5.426 9.193 ( -0.524 -3.335 5.068) 6.089 9.280 ( -1.487 -8.208 -2.712) 8.771 9.336 ( 0.039 -5.172 0.127) 5.174 9.404 ( -1.663 -5.099 1.240) 5.504 9.555 ( 0.119 -1.555 1.296) 2.028 9.736 ( -0.514 -3.429 -0.411) 3.491 10.080 ( 1.497 -0.201 -0.177) 1.521 10.423 ( 0.742 -5.218 -0.122) 5.272 ======================= Grid point 90 (47/56) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -0.007 7.381 -0.003) 7.381 1.659 ( -0.967 5.670 -0.031) 5.752 1.691 ( 1.151 5.801 -0.866) 5.978 1.880 ( -0.383 0.672 -1.695) 1.863 1.933 ( -0.938 7.600 0.090) 7.658 2.045 ( 0.525 4.300 -0.026) 4.332 2.099 ( 1.371 5.154 1.340) 5.499 2.133 ( 0.661 7.107 -1.923) 7.392 2.189 ( -2.250 0.481 0.399) 2.335 2.231 ( 2.262 0.397 -2.621) 3.485 2.291 ( 0.265 3.684 1.051) 3.840 2.304 ( 0.521 1.269 2.837) 3.152 2.342 ( -1.019 0.841 2.165) 2.536 2.426 ( -0.385 0.096 -0.269) 0.480 2.460 ( -3.654 2.132 3.318) 5.376 2.523 ( 1.991 2.378 -1.332) 3.376 2.604 ( 4.112 1.575 -1.198) 4.563 2.627 ( -1.191 -0.961 -2.478) 2.913 2.761 ( -2.816 -0.874 0.839) 3.066 2.834 ( -1.266 -2.600 -3.139) 4.268 2.859 ( -1.936 -4.444 4.412) 6.554 2.958 ( 2.560 -7.750 -4.954) 9.548 3.135 ( 2.947 -4.353 4.529) 6.939 3.186 ( 0.926 -4.226 0.569) 4.363 3.385 ( -4.074 8.068 -3.628) 9.739 3.424 ( -0.800 6.951 0.692) 7.031 3.553 ( 1.899 6.775 -1.190) 7.136 3.597 ( 0.686 3.503 0.094) 3.571 3.720 ( 1.714 1.921 3.075) 4.010 3.752 ( -0.600 8.277 6.421) 10.493 3.854 ( -0.547 1.394 0.511) 1.582 3.997 ( -1.792 11.295 -1.616) 11.550 4.015 ( -0.333 13.250 -2.646) 13.515 4.158 ( 1.688 11.479 -7.527) 13.830 4.366 ( 0.461 11.019 3.489) 11.567 4.417 ( -0.917 8.910 -0.283) 8.961 4.571 ( -1.010 1.705 1.654) 2.581 4.595 ( 1.165 0.554 -0.610) 1.427 5.165 ( -0.091 0.433 0.047) 0.445 5.166 ( 0.075 0.490 0.023) 0.497 5.628 ( -0.294 4.174 1.042) 4.312 5.666 ( -0.765 1.830 1.644) 2.576 5.759 ( 1.552 1.531 -3.916) 4.482 5.868 ( 0.019 0.579 0.654) 0.874 6.085 ( -0.564 2.362 0.698) 2.527 6.118 ( -1.476 -1.487 2.610) 3.347 6.182 ( 1.289 -3.788 -1.746) 4.366 6.310 ( 0.232 -3.182 -0.491) 3.228 6.528 ( 2.588 -0.744 -0.546) 2.748 6.549 ( -1.970 0.072 -1.599) 2.538 6.648 ( -0.006 3.314 1.671) 3.711 6.665 ( -3.138 0.175 1.740) 3.593 6.685 ( 2.566 -0.695 -0.737) 2.759 6.836 ( -0.064 -0.208 0.402) 0.457 6.948 ( -0.971 1.813 -0.879) 2.237 6.993 ( -0.921 5.665 -0.751) 5.788 7.080 ( 1.723 2.304 2.256) 3.656 7.100 ( 1.523 -1.351 1.852) 2.752 7.158 ( -0.262 2.373 -4.005) 4.663 7.281 ( -1.047 2.177 -1.590) 2.892 7.361 ( -0.430 1.964 -0.077) 2.012 7.381 ( 0.936 0.126 0.438) 1.041 7.432 ( -0.333 1.599 0.894) 1.862 7.481 ( 0.662 -0.235 0.613) 0.932 7.585 ( 1.717 -0.641 1.634) 2.455 7.613 ( -2.862 0.543 1.244) 3.168 7.630 ( -2.222 -1.302 3.074) 4.010 7.730 ( 0.284 1.559 -4.209) 4.498 7.761 ( 0.604 0.303 -0.927) 1.147 7.813 ( 2.074 -4.249 -2.295) 5.256 7.912 ( 0.766 0.998 2.240) 2.569 8.039 ( 0.232 -0.082 -2.330) 2.343 8.077 ( -1.606 -0.296 -0.654) 1.759 8.224 ( 0.056 -0.042 0.200) 0.211 8.286 ( 0.450 -0.981 3.414) 3.581 8.469 ( -2.267 -2.993 -0.377) 3.774 8.516 ( 2.424 -0.417 -1.970) 3.152 8.538 ( -0.837 0.644 -0.406) 1.131 8.730 ( -0.819 2.083 2.005) 3.005 8.817 ( 1.671 0.041 -3.933) 4.274 8.858 ( 1.349 -2.710 1.965) 3.610 8.972 ( -2.056 -5.122 0.635) 5.556 9.101 ( -1.991 -3.892 0.937) 4.471 9.136 ( 2.063 -5.420 -1.908) 6.105 9.283 ( -0.099 -1.004 0.348) 1.067 9.341 ( 0.382 -2.265 0.942) 2.482 9.554 ( -0.167 0.687 1.302) 1.482 9.668 ( -0.031 -2.639 -0.794) 2.756 10.113 ( 0.037 1.934 -0.157) 1.941 10.332 ( -0.016 -4.833 -0.034) 4.833 ======================= Grid point 91 (48/56) ======================= q-point: ( 0.20 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 0.608 7.244 -0.038) 7.269 1.620 ( -2.064 5.815 -0.469) 6.188 1.701 ( -0.414 5.627 -0.444) 5.660 1.886 ( 1.287 1.062 -0.455) 1.730 1.911 ( -1.100 8.299 0.875) 8.417 2.045 ( -0.923 2.779 -0.136) 2.931 2.097 ( -1.190 6.416 -0.143) 6.527 2.126 ( -0.131 7.115 -3.724) 8.032 2.169 ( -0.548 1.564 2.279) 2.818 2.236 ( -3.953 0.739 2.691) 4.839 2.272 ( -1.097 2.637 -3.205) 4.293 2.286 ( -0.495 2.900 1.760) 3.428 2.354 ( 1.661 1.806 -1.589) 2.923 2.405 ( -0.560 0.535 2.706) 2.815 2.449 ( 0.535 2.800 2.654) 3.895 2.521 ( -2.170 5.129 -1.886) 5.880 2.568 ( -3.558 -1.677 -2.753) 4.801 2.620 ( -2.155 1.388 0.597) 2.632 2.675 ( -0.679 -1.535 1.223) 2.077 2.839 ( -1.952 -2.163 2.470) 3.819 2.910 ( -2.923 -5.035 -1.853) 6.109 2.956 ( 6.029 -6.974 0.162) 9.220 3.071 ( -6.349 -5.668 -2.749) 8.944 3.203 ( 0.970 -7.360 -0.647) 7.451 3.311 ( -0.747 8.871 1.956) 9.115 3.458 ( 1.147 4.908 2.974) 5.852 3.608 ( 4.167 5.062 -3.950) 7.654 3.708 ( 5.846 3.909 -3.107) 7.688 3.748 ( 3.274 6.036 5.383) 8.726 3.855 ( 4.015 3.262 1.731) 5.455 3.865 ( 3.450 4.575 4.306) 7.167 3.942 ( -2.655 11.356 0.605) 11.677 3.995 ( -0.358 13.078 -5.011) 14.009 4.132 ( -1.761 10.665 -5.870) 12.300 4.331 ( -4.569 9.426 1.602) 10.597 4.368 ( -3.767 8.358 1.352) 9.267 4.572 ( 0.706 3.044 0.802) 3.226 4.635 ( 2.478 1.144 -0.509) 2.777 5.156 ( -0.429 1.024 0.058) 1.111 5.173 ( 0.373 0.533 0.014) 0.650 5.663 ( 1.694 4.419 2.712) 5.455 5.700 ( 4.347 1.361 0.323) 4.566 5.780 ( 1.806 1.273 -4.425) 4.946 5.899 ( 2.437 0.367 0.353) 2.490 6.075 ( -1.087 0.637 2.382) 2.695 6.148 ( 3.376 -0.395 0.317) 3.414 6.212 ( 2.354 -3.338 -0.637) 4.134 6.329 ( 1.630 -1.899 -0.088) 2.504 6.500 ( -1.630 0.248 -3.045) 3.462 6.559 ( -1.607 1.801 1.868) 3.052 6.609 ( -0.270 -3.099 -0.099) 3.112 6.675 ( 1.532 3.657 -0.313) 3.977 6.740 ( 2.409 -1.882 1.544) 3.425 6.810 ( -1.758 -0.471 -0.435) 1.871 6.918 ( -1.612 1.065 0.692) 2.052 6.998 ( 0.222 5.501 1.718) 5.767 7.065 ( -3.955 -1.136 -0.210) 4.121 7.095 ( -1.372 1.907 -1.983) 3.075 7.145 ( 0.497 4.065 -1.497) 4.360 7.300 ( 2.204 2.322 0.452) 3.233 7.344 ( -0.871 2.198 -1.130) 2.621 7.418 ( 0.425 0.256 0.174) 0.526 7.429 ( -2.550 -2.432 1.994) 4.049 7.450 ( -0.466 0.246 -1.139) 1.255 7.531 ( -1.400 -0.330 3.950) 4.204 7.583 ( 0.205 1.191 -0.094) 1.212 7.661 ( 1.046 0.891 0.781) 1.581 7.712 ( -0.755 2.684 -2.719) 3.895 7.785 ( 1.103 -0.215 -0.034) 1.124 7.875 ( 0.146 -3.644 -3.076) 4.771 7.920 ( 2.089 0.655 0.217) 2.200 8.011 ( -1.576 -2.939 -0.018) 3.335 8.054 ( -0.064 3.563 -0.779) 3.647 8.204 ( -1.577 -0.367 1.322) 2.090 8.313 ( 1.177 -2.483 1.840) 3.307 8.431 ( -1.427 -2.731 0.471) 3.117 8.527 ( 1.230 0.749 -1.377) 1.992 8.593 ( 3.775 -0.292 0.359) 3.803 8.690 ( -3.702 1.314 0.738) 3.997 8.826 ( 0.124 -0.939 -4.154) 4.261 8.866 ( -0.188 -1.240 -1.263) 1.780 8.940 ( -2.122 -3.564 3.353) 5.334 9.064 ( -1.205 -4.021 2.247) 4.761 9.167 ( 1.279 -6.841 -1.727) 7.170 9.290 ( 0.673 -0.557 -0.003) 0.874 9.351 ( 0.348 -2.447 0.064) 2.473 9.547 ( -0.724 0.882 1.293) 1.724 9.672 ( 0.530 -2.801 -0.645) 2.923 10.101 ( -1.074 2.095 -0.156) 2.360 10.324 ( -0.696 -4.839 0.012) 4.889 ======================= Grid point 92 (49/56) ======================= q-point: ( 0.40 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 0.445 7.083 -0.095) 7.098 1.592 ( -0.316 6.055 -1.224) 6.185 1.679 ( -1.193 5.811 0.107) 5.933 1.894 ( -0.373 4.747 0.594) 4.798 1.929 ( 1.694 1.659 2.334) 3.327 2.000 ( -2.174 4.642 1.487) 5.337 2.061 ( -1.801 4.211 -3.841) 5.977 2.129 ( 0.376 8.493 -1.281) 8.597 2.146 ( -0.121 5.386 0.712) 5.434 2.205 ( -0.286 3.818 1.324) 4.051 2.266 ( 1.012 1.828 -2.618) 3.350 2.286 ( 0.412 5.613 0.855) 5.693 2.337 ( -3.963 1.730 0.364) 4.340 2.378 ( -2.465 2.156 0.656) 3.340 2.439 ( -1.076 6.889 -2.177) 7.305 2.484 ( 1.775 3.066 3.194) 4.769 2.560 ( 0.454 -0.129 2.203) 2.253 2.612 ( 0.879 -4.110 -3.723) 5.615 2.664 ( -1.607 2.780 2.363) 3.986 2.778 ( -1.560 -7.909 1.474) 8.195 2.866 ( -0.611 -2.198 -1.366) 2.659 2.923 ( -4.450 -3.882 -3.220) 6.726 3.070 ( 1.599 -9.952 1.447) 10.183 3.218 ( -0.063 -7.720 -3.402) 8.437 3.373 ( 6.351 5.595 3.441) 9.136 3.459 ( -1.758 4.764 3.278) 6.044 3.677 ( 2.219 4.598 -1.420) 5.300 3.736 ( -1.997 1.603 -0.650) 2.642 3.803 ( 0.479 8.680 4.640) 9.854 3.888 ( -1.958 7.318 0.274) 7.581 3.919 ( 2.183 6.989 -5.474) 9.142 3.962 ( 1.475 9.205 -3.345) 9.904 4.042 ( 7.739 10.074 -0.009) 12.704 4.115 ( 2.281 8.554 0.584) 8.873 4.220 ( -6.210 8.074 1.400) 10.282 4.277 ( -5.174 6.346 1.006) 8.250 4.591 ( 0.618 4.865 0.242) 4.910 4.674 ( 1.164 1.660 -0.427) 2.071 5.151 ( -0.130 1.557 0.104) 1.566 5.179 ( 0.195 0.878 -0.002) 0.899 5.689 ( 0.321 4.023 2.249) 4.620 5.793 ( 1.648 2.438 -2.809) 4.068 5.814 ( 3.872 -0.335 -0.031) 3.887 5.936 ( 0.553 0.034 -0.466) 0.724 6.058 ( -0.955 0.294 1.763) 2.027 6.199 ( 1.192 -4.718 -0.082) 4.867 6.283 ( 3.594 1.250 0.225) 3.812 6.365 ( 1.706 1.027 0.806) 2.148 6.475 ( -0.367 0.962 -3.241) 3.400 6.498 ( -3.518 0.728 1.656) 3.956 6.610 ( 0.352 -2.058 -0.105) 2.090 6.740 ( 0.475 -0.939 0.476) 1.155 6.742 ( 3.318 0.368 -2.043) 3.914 6.817 ( -0.221 -2.128 0.231) 2.152 6.892 ( -0.867 0.674 1.718) 2.039 6.958 ( -3.114 -0.948 1.482) 3.576 6.985 ( -3.602 2.087 0.477) 4.190 7.073 ( 0.656 5.325 -1.517) 5.576 7.151 ( -0.099 4.892 -0.791) 4.956 7.295 ( -3.178 -1.830 1.481) 3.955 7.345 ( 1.159 2.431 -1.260) 2.973 7.359 ( -0.124 -0.102 -0.688) 0.707 7.440 ( 0.482 0.107 2.002) 2.061 7.478 ( 1.335 1.380 -1.371) 2.360 7.561 ( 1.750 -1.359 2.425) 3.285 7.609 ( 0.705 2.488 2.858) 3.855 7.659 ( -0.349 2.673 -1.944) 3.324 7.698 ( 0.920 0.800 -1.641) 2.044 7.774 ( -2.581 -0.059 -1.220) 2.855 7.807 ( -2.612 -1.468 -1.064) 3.180 7.939 ( -0.643 2.640 -4.067) 4.891 8.040 ( 1.557 1.381 -2.148) 2.991 8.073 ( 2.899 -2.195 5.546) 6.631 8.193 ( 0.416 -1.520 -0.136) 1.582 8.326 ( -1.410 -1.763 1.996) 3.013 8.413 ( -0.193 -4.520 0.586) 4.562 8.561 ( 2.301 1.041 -0.728) 2.628 8.601 ( -4.192 1.365 -0.326) 4.421 8.670 ( 3.472 -0.541 1.151) 3.697 8.789 ( -2.352 -1.937 -3.090) 4.340 8.867 ( -0.366 1.468 -1.196) 1.929 8.900 ( -0.992 -3.382 0.855) 3.626 9.074 ( 0.513 -4.730 4.736) 6.713 9.175 ( 0.117 -7.732 -2.314) 8.072 9.302 ( 0.452 0.108 -0.864) 0.981 9.351 ( -0.335 -2.485 -0.197) 2.515 9.542 ( -0.156 1.000 1.556) 1.856 9.680 ( 0.395 -3.028 -0.764) 3.148 10.080 ( -0.699 2.368 -0.116) 2.471 10.311 ( -0.429 -4.884 0.045) 4.903 ======================= Grid point 93 (50/56) ======================= q-point: (-0.40 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -0.435 7.182 -0.074) 7.196 1.602 ( 1.675 5.554 -2.137) 6.182 1.670 ( 0.227 5.928 0.967) 6.011 1.882 ( -0.646 3.773 1.148) 3.996 1.970 ( 1.509 0.664 3.327) 3.713 2.010 ( 1.464 7.236 2.220) 7.709 2.016 ( -0.723 3.364 -5.603) 6.575 2.126 ( -0.471 7.403 -0.905) 7.473 2.175 ( 2.788 5.687 -0.798) 6.384 2.200 ( -0.229 4.875 0.242) 4.886 2.267 ( -1.212 -0.198 -1.567) 1.991 2.274 ( -0.287 4.909 1.204) 5.063 2.325 ( 1.672 5.461 0.866) 5.777 2.355 ( 0.813 3.676 2.246) 4.384 2.450 ( 1.877 7.083 -2.671) 7.799 2.528 ( -0.217 2.134 1.884) 2.854 2.537 ( -0.369 -2.371 0.892) 2.560 2.612 ( 0.560 -0.592 -1.240) 1.484 2.688 ( 2.281 0.687 0.277) 2.398 2.780 ( 0.894 -9.029 0.875) 9.115 2.862 ( 1.386 -4.696 -1.706) 5.185 2.897 ( 2.629 -1.292 -1.010) 3.099 3.072 ( -2.257 -8.954 1.388) 9.338 3.188 ( -1.229 -6.669 -1.203) 6.888 3.421 ( -2.248 6.157 0.520) 6.575 3.501 ( 3.692 2.450 0.564) 4.467 3.650 ( -4.934 3.527 -0.643) 6.099 3.667 ( -3.654 3.074 3.666) 6.020 3.800 ( -1.150 8.660 2.961) 9.224 3.849 ( -0.625 5.605 1.638) 5.873 3.949 ( 0.793 10.304 -5.151) 11.547 4.016 ( 4.726 9.891 -6.386) 12.687 4.049 ( -7.290 8.247 -0.149) 11.009 4.120 ( -2.798 6.357 0.308) 6.953 4.205 ( 4.090 9.277 2.810) 10.521 4.281 ( 6.131 6.590 0.745) 9.031 4.590 ( -0.696 4.712 0.297) 4.773 4.670 ( -1.531 1.680 -0.171) 2.279 5.152 ( 0.168 1.425 0.062) 1.436 5.179 ( -0.226 0.942 0.010) 0.969 5.695 ( -0.369 4.306 2.259) 4.877 5.784 ( -1.150 1.646 -2.933) 3.555 5.816 ( -4.513 0.364 0.275) 4.536 5.926 ( -1.004 0.425 0.156) 1.102 6.072 ( 1.823 -0.264 0.778) 2.000 6.198 ( -1.227 -5.152 -0.003) 5.296 6.283 ( -3.653 1.507 0.219) 3.957 6.385 ( -3.873 -1.111 0.301) 4.040 6.419 ( 2.028 3.313 0.241) 3.892 6.526 ( 3.337 0.639 -0.826) 3.497 6.620 ( 0.647 -2.280 -0.732) 2.480 6.726 ( -5.156 1.217 -0.196) 5.302 6.752 ( 2.429 -1.083 -1.123) 2.887 6.814 ( -0.969 -2.284 0.419) 2.516 6.916 ( 2.378 -0.864 -0.352) 2.555 6.948 ( 1.350 3.563 2.845) 4.755 6.967 ( 2.274 -1.127 1.380) 2.889 7.072 ( -0.421 5.401 -1.644) 5.661 7.151 ( 0.487 4.659 -0.655) 4.730 7.295 ( 2.575 -2.220 1.338) 3.654 7.345 ( -0.189 1.149 -1.131) 1.623 7.358 ( -0.260 1.628 -0.706) 1.793 7.441 ( -0.787 0.338 2.201) 2.361 7.483 ( -1.355 0.318 -1.374) 1.956 7.559 ( -0.519 1.767 0.830) 2.020 7.608 ( -3.096 1.413 2.913) 4.480 7.665 ( 2.115 1.193 -0.622) 2.507 7.733 ( 0.912 0.728 -3.110) 3.321 7.762 ( 4.152 -0.575 -1.972) 4.633 7.787 ( 0.402 -0.990 -0.632) 1.242 7.884 ( -3.392 2.637 1.620) 4.591 8.058 ( 0.933 1.899 -3.285) 3.907 8.148 ( 2.636 -1.437 2.832) 4.127 8.181 ( -2.877 -4.811 -4.618) 7.263 8.276 ( -2.406 1.024 7.049) 7.518 8.430 ( 1.403 -4.304 -0.775) 4.593 8.551 ( -1.199 0.996 0.961) 1.831 8.610 ( 2.497 0.647 -1.693) 3.086 8.708 ( -1.335 -1.653 -0.516) 2.187 8.755 ( 1.533 0.555 -0.928) 1.876 8.832 ( -1.645 -0.705 0.632) 1.898 8.932 ( 3.051 -2.610 -1.363) 4.240 9.098 ( 0.218 -5.184 5.248) 7.380 9.158 ( -0.894 -7.049 -3.270) 7.822 9.301 ( -0.265 0.393 -0.926) 1.040 9.340 ( -0.653 -2.600 0.698) 2.770 9.546 ( -0.003 0.836 1.242) 1.497 9.681 ( -0.012 -3.018 -0.838) 3.132 10.080 ( 0.710 2.375 -0.100) 2.480 10.311 ( 0.451 -4.896 0.022) 4.917 ======================= Grid point 94 (51/56) ======================= q-point: (-0.20 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -0.570 7.326 -0.037) 7.348 1.638 ( 2.345 5.265 -1.937) 6.081 1.683 ( 0.316 5.819 1.020) 5.916 1.887 ( 0.579 3.961 -0.539) 4.039 1.961 ( -1.764 2.396 -2.698) 4.016 2.021 ( 1.601 3.773 2.018) 4.569 2.056 ( 1.848 5.879 1.261) 6.291 2.118 ( 0.660 6.968 -1.497) 7.157 2.207 ( 0.445 2.284 1.063) 2.559 2.218 ( 0.612 2.373 -1.655) 2.957 2.257 ( 0.805 3.843 2.710) 4.771 2.309 ( 0.213 2.435 0.381) 2.474 2.334 ( 2.191 2.774 -0.780) 3.620 2.393 ( 1.125 1.524 2.804) 3.384 2.472 ( 1.569 3.537 -1.989) 4.351 2.512 ( -1.033 -0.888 3.548) 3.801 2.558 ( 1.252 2.639 -3.953) 4.915 2.634 ( 0.819 2.803 0.032) 2.920 2.722 ( 3.309 -2.766 -2.568) 5.019 2.853 ( 2.879 -7.454 3.523) 8.733 2.900 ( 2.794 -4.757 -2.793) 6.184 2.974 ( -6.191 -6.172 -1.594) 8.886 2.995 ( 5.948 -1.502 2.603) 6.664 3.172 ( -0.326 -4.570 1.389) 4.787 3.392 ( 0.262 7.236 -3.767) 8.162 3.505 ( -3.926 4.754 5.220) 8.079 3.555 ( -1.566 3.548 -5.654) 6.856 3.628 ( -1.266 0.359 3.472) 3.713 3.774 ( -4.346 4.676 2.817) 6.978 3.806 ( -8.890 13.520 4.415) 16.772 3.861 ( 0.038 1.853 1.605) 2.451 4.009 ( 0.927 10.027 -2.108) 10.288 4.036 ( -0.968 11.057 -4.239) 11.881 4.119 ( 3.844 9.576 -7.190) 12.577 4.304 ( 4.072 10.844 3.671) 12.151 4.392 ( 3.667 8.414 0.039) 9.178 4.576 ( -0.481 2.656 0.694) 2.787 4.622 ( -2.746 1.045 0.180) 2.944 5.158 ( 0.387 0.857 -0.006) 0.940 5.172 ( -0.377 0.608 0.053) 0.717 5.673 ( -3.252 5.160 2.519) 6.598 5.710 ( -4.145 0.427 1.038) 4.294 5.753 ( -0.142 1.760 -4.324) 4.671 5.892 ( -2.144 0.898 0.738) 2.439 6.100 ( -0.016 0.388 0.478) 0.616 6.160 ( -2.270 -3.899 0.676) 4.562 6.193 ( -3.396 -0.394 -0.268) 3.429 6.326 ( -1.826 -2.574 0.092) 3.157 6.470 ( 2.919 1.064 -0.536) 3.153 6.581 ( 1.084 1.679 -0.238) 2.013 6.626 ( 0.033 -2.980 -1.372) 3.281 6.661 ( -0.470 3.288 0.715) 3.397 6.744 ( -4.500 -1.301 1.457) 4.905 6.806 ( 2.588 -0.350 -0.340) 2.633 6.952 ( 1.113 0.333 -1.869) 2.201 7.004 ( 2.214 3.898 2.341) 5.057 7.035 ( 2.518 -0.282 2.728) 3.724 7.054 ( -0.523 5.263 -1.509) 5.500 7.161 ( 0.948 1.416 -2.188) 2.774 7.312 ( -0.913 2.739 -0.317) 2.904 7.349 ( 1.295 0.646 -1.624) 2.175 7.407 ( -1.032 0.075 0.978) 1.424 7.428 ( 2.102 -0.843 2.273) 3.209 7.440 ( -0.122 0.155 0.089) 0.216 7.545 ( -1.786 1.441 1.869) 2.960 7.593 ( 2.754 0.981 -0.323) 2.941 7.687 ( -0.798 0.442 -0.598) 1.091 7.737 ( -0.109 -1.064 -4.147) 4.282 7.776 ( -1.560 1.817 -0.794) 2.523 7.812 ( 0.844 -0.635 2.931) 3.116 7.882 ( 1.403 -0.336 1.082) 1.803 8.043 ( -0.703 -1.076 -3.290) 3.532 8.105 ( -1.600 -2.036 -2.074) 3.318 8.198 ( 1.839 -0.489 1.198) 2.249 8.276 ( -0.340 1.241 4.214) 4.406 8.461 ( 2.193 -2.246 -1.646) 3.544 8.524 ( -2.098 -0.824 0.752) 2.377 8.595 ( -3.134 -0.576 -1.630) 3.579 8.714 ( 1.832 0.513 0.389) 1.942 8.789 ( 1.748 1.872 -1.342) 2.892 8.826 ( 0.731 -2.690 1.320) 3.084 8.985 ( 1.641 -4.435 -0.706) 4.781 9.106 ( -0.377 -4.466 2.153) 4.972 9.134 ( -0.413 -6.043 -2.024) 6.386 9.290 ( -0.530 -0.569 -0.062) 0.780 9.334 ( -0.163 -2.116 1.253) 2.464 9.549 ( 0.066 0.793 1.066) 1.330 9.675 ( -0.294 -2.832 -0.814) 2.961 10.100 ( 1.126 2.103 -0.131) 2.390 10.324 ( 0.687 -4.860 -0.027) 4.909 ======================= Grid point 95 (52/56) ======================= q-point: ( 0.00 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -0.025 5.676 -0.207) 5.680 1.718 ( -0.091 0.236 -0.784) 0.824 1.766 ( 0.331 2.386 0.006) 2.409 1.825 ( -0.425 -4.149 0.439) 4.194 2.036 ( 0.794 1.545 -1.244) 2.137 2.057 ( 0.997 -1.290 -0.841) 1.834 2.158 ( -1.169 4.389 2.894) 5.386 2.221 ( 0.603 1.895 -1.203) 2.325 2.242 ( -2.148 2.006 0.564) 2.993 2.284 ( 0.818 2.204 0.273) 2.366 2.294 ( 0.728 -2.004 2.496) 3.283 2.338 ( -0.100 -1.394 0.289) 1.427 2.351 ( -0.331 2.683 -1.814) 3.255 2.407 ( 1.229 -1.887 -1.923) 2.961 2.489 ( -1.361 4.353 0.790) 4.629 2.558 ( 0.418 0.116 -1.228) 1.303 2.634 ( -0.992 1.669 0.679) 2.057 2.648 ( -0.067 -0.510 0.188) 0.548 2.729 ( -1.730 -0.176 1.921) 2.591 2.779 ( 0.636 -3.017 -0.033) 3.083 2.803 ( 2.051 -1.451 -0.589) 2.581 2.823 ( -0.515 -4.451 -1.769) 4.817 3.078 ( 0.377 -0.566 1.265) 1.436 3.109 ( 0.147 -3.219 -0.308) 3.237 3.511 ( -2.148 3.947 -2.146) 4.979 3.523 ( -1.689 2.595 -0.344) 3.116 3.615 ( 3.154 1.441 -0.229) 3.475 3.628 ( 3.093 0.361 1.031) 3.280 3.739 ( 0.729 1.330 1.325) 2.014 3.775 ( -2.356 -1.988 -1.355) 3.368 4.031 ( -1.170 9.032 8.466) 12.434 4.114 ( -1.895 0.822 6.924) 7.226 4.240 ( 1.215 7.712 -9.561) 12.343 4.295 ( 1.874 2.186 -8.443) 8.921 4.494 ( -0.346 2.871 0.350) 2.913 4.512 ( -1.032 1.129 0.028) 1.530 4.632 ( -0.224 2.892 1.870) 3.451 4.637 ( 0.674 2.407 1.748) 3.050 5.173 ( 0.044 0.317 0.071) 0.328 5.174 ( -0.045 0.219 0.108) 0.248 5.704 ( -0.099 3.182 0.260) 3.194 5.726 ( -0.649 2.577 -0.694) 2.747 5.779 ( 0.771 1.408 0.300) 1.633 5.844 ( 0.028 -3.185 -0.141) 3.188 6.093 ( -0.846 -0.200 1.925) 2.112 6.102 ( 0.130 -1.175 1.127) 1.633 6.175 ( 0.425 2.926 -1.294) 3.227 6.242 ( 0.481 -3.634 -0.858) 3.764 6.515 ( 1.099 -0.170 -1.804) 2.119 6.528 ( -0.643 -1.376 -2.010) 2.520 6.661 ( -1.920 0.484 2.091) 2.880 6.669 ( 0.675 -0.178 2.277) 2.382 6.751 ( -0.004 4.244 0.191) 4.249 6.815 ( -0.086 -2.127 0.269) 2.145 6.983 ( -0.219 2.128 -1.082) 2.397 7.037 ( 0.548 -3.103 0.076) 3.152 7.117 ( 0.019 5.641 -0.019) 5.641 7.152 ( 0.771 2.986 1.439) 3.403 7.195 ( 1.102 1.600 -3.200) 3.744 7.268 ( -1.235 -3.899 -0.579) 4.130 7.361 ( 0.140 -0.095 1.603) 1.612 7.375 ( 0.241 -0.789 0.180) 0.845 7.466 ( -0.152 1.282 0.378) 1.345 7.483 ( -0.183 -0.238 1.501) 1.531 7.581 ( -0.239 1.113 1.319) 1.742 7.605 ( -1.219 -0.257 1.144) 1.691 7.624 ( -1.734 -0.109 1.625) 2.379 7.671 ( 1.287 -4.544 -0.997) 4.827 7.776 ( 0.734 0.431 -2.015) 2.187 7.782 ( 0.703 0.115 -4.067) 4.129 7.942 ( 0.776 1.991 1.192) 2.447 7.989 ( 0.498 -2.708 -1.160) 2.988 8.120 ( -0.606 2.413 0.073) 2.489 8.171 ( -0.466 -3.015 1.146) 3.259 8.332 ( -0.235 3.470 0.024) 3.478 8.403 ( -0.572 -3.676 -1.023) 3.859 8.521 ( 0.469 0.997 -0.733) 1.323 8.541 ( -0.077 -0.627 -0.075) 0.637 8.766 ( 0.079 1.686 0.696) 1.826 8.800 ( 0.895 -1.829 0.152) 2.042 8.839 ( 0.363 1.065 0.732) 1.342 8.884 ( -1.268 -3.546 0.798) 3.849 9.051 ( -0.641 -0.980 -0.564) 1.300 9.063 ( 0.778 -2.128 -0.998) 2.476 9.283 ( 0.018 0.704 0.324) 0.775 9.305 ( 0.146 -1.485 0.588) 1.604 9.580 ( -0.093 1.818 0.474) 1.881 9.621 ( -0.027 -2.272 -0.386) 2.305 10.167 ( 0.016 3.404 -0.069) 3.404 10.243 ( -0.004 -4.272 -0.017) 4.272 ======================= Grid point 96 (53/56) ======================= q-point: ( 0.20 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 0.146 4.909 -0.179) 4.915 1.693 ( -1.440 1.421 -0.773) 2.166 1.769 ( -0.326 2.228 0.091) 2.254 1.835 ( 0.863 -4.386 0.884) 4.556 2.033 ( -1.001 3.381 -1.703) 3.916 2.057 ( -0.213 -0.358 -1.333) 1.396 2.144 ( -1.723 1.337 2.235) 3.123 2.189 ( -0.659 -2.241 0.364) 2.364 2.243 ( 1.426 5.659 0.325) 5.845 2.294 ( -0.714 3.437 1.871) 3.978 2.318 ( 0.937 0.963 -1.742) 2.200 2.346 ( 0.267 0.150 -0.345) 0.462 2.371 ( 2.363 2.090 -1.223) 3.384 2.431 ( 0.901 1.354 -0.381) 1.671 2.456 ( -0.671 0.284 1.839) 1.978 2.534 ( -3.145 -2.976 1.291) 4.518 2.611 ( -2.462 2.317 1.440) 3.675 2.643 ( -0.118 3.949 -0.458) 3.977 2.685 ( -0.659 0.129 -0.992) 1.198 2.769 ( -2.886 -2.508 -1.028) 3.959 2.818 ( 1.026 -5.666 -0.036) 5.759 2.824 ( 0.038 -3.958 -0.751) 4.029 3.013 ( -5.686 0.430 -0.157) 5.704 3.073 ( -2.708 -5.234 -0.202) 5.896 3.453 ( -1.408 5.185 1.519) 5.583 3.506 ( -0.694 -0.159 1.955) 2.080 3.674 ( 4.201 2.179 -4.133) 6.283 3.703 ( 3.891 -1.013 -3.765) 5.508 3.830 ( 6.697 2.657 1.817) 7.430 3.865 ( 7.242 -0.754 2.289) 7.632 4.033 ( -0.604 6.621 7.027) 9.674 4.076 ( -3.060 2.271 5.576) 6.754 4.205 ( -1.305 7.157 -8.353) 11.077 4.258 ( -2.440 1.884 -7.272) 7.898 4.452 ( -4.326 3.204 1.267) 5.530 4.466 ( -4.188 1.815 1.572) 4.828 4.648 ( 1.676 3.397 0.682) 3.849 4.670 ( 2.135 1.184 0.388) 2.472 5.175 ( 0.234 0.705 0.027) 0.743 5.181 ( 0.513 0.131 0.096) 0.538 5.732 ( 1.466 2.423 1.135) 3.051 5.751 ( 3.263 1.833 -0.486) 3.773 5.808 ( 2.229 2.646 -0.836) 3.559 5.879 ( 3.083 -2.843 0.012) 4.194 6.082 ( -0.854 0.478 1.258) 1.594 6.106 ( -0.030 -2.309 0.810) 2.447 6.223 ( 4.487 2.741 -0.826) 5.322 6.281 ( 3.419 -2.884 -0.667) 4.522 6.507 ( -0.067 0.968 -2.441) 2.627 6.544 ( 1.433 -2.644 -1.433) 3.331 6.619 ( -2.720 3.387 2.168) 4.855 6.687 ( -0.158 -3.213 2.095) 3.838 6.742 ( -0.479 3.015 0.480) 3.090 6.790 ( -1.811 -1.712 0.039) 2.492 6.945 ( -2.294 1.942 -0.357) 3.027 6.996 ( -3.581 -3.083 -0.121) 4.727 7.142 ( 0.659 6.833 2.121) 7.185 7.166 ( -0.096 3.922 -2.352) 4.574 7.203 ( 0.847 1.514 -2.740) 3.243 7.290 ( 1.041 -5.102 1.492) 5.417 7.363 ( -0.983 0.251 -0.435) 1.104 7.379 ( -5.066 -1.019 1.854) 5.490 7.408 ( 1.522 -0.494 -0.325) 1.633 7.425 ( -0.988 -1.432 1.189) 2.107 7.564 ( -0.556 2.871 1.629) 3.348 7.608 ( 0.465 -0.411 1.677) 1.788 7.668 ( 3.011 1.705 -0.468) 3.492 7.730 ( 1.961 -2.366 -1.610) 3.469 7.784 ( 0.559 -0.037 -0.980) 1.129 7.796 ( 0.860 -1.776 -1.720) 2.618 7.942 ( 0.405 1.425 -0.605) 1.600 7.971 ( -0.467 -1.498 -2.357) 2.832 8.110 ( -0.588 2.105 -0.370) 2.217 8.155 ( -1.467 -2.956 1.437) 3.599 8.323 ( -0.703 2.190 2.101) 3.116 8.375 ( -1.919 -2.933 1.123) 3.681 8.545 ( 1.906 1.247 -0.931) 2.461 8.574 ( 2.793 -1.460 -0.707) 3.230 8.728 ( -3.219 2.455 -0.751) 4.118 8.784 ( -2.049 -2.989 -1.652) 3.983 8.861 ( 1.078 0.499 0.681) 1.369 8.885 ( 0.319 -1.936 2.695) 3.334 9.029 ( -1.080 0.241 0.006) 1.107 9.066 ( -0.109 -3.492 -1.074) 3.655 9.293 ( 0.831 0.749 0.128) 1.126 9.315 ( 0.611 -1.428 0.164) 1.562 9.577 ( -0.255 2.006 0.472) 2.077 9.621 ( 0.185 -2.425 -0.323) 2.454 10.157 ( -0.881 3.488 -0.063) 3.598 10.234 ( -0.767 -4.323 -0.000) 4.390 ======================= Grid point 97 (54/56) ======================= q-point: ( 0.40 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 0.165 3.721 -0.184) 3.729 1.671 ( -0.355 2.120 -0.935) 2.344 1.760 ( -0.444 3.536 0.442) 3.591 1.849 ( 0.198 -4.859 1.016) 4.968 2.002 ( -1.023 3.217 0.206) 3.382 2.047 ( -0.428 -1.277 -2.227) 2.603 2.123 ( -0.120 4.522 0.609) 4.564 2.200 ( 0.304 -2.412 -0.477) 2.477 2.264 ( -0.783 4.015 2.032) 4.567 2.281 ( 1.200 5.480 0.415) 5.625 2.324 ( -1.592 1.629 -0.012) 2.278 2.338 ( 0.506 2.590 -1.626) 3.099 2.402 ( 0.949 2.977 0.340) 3.143 2.428 ( -0.402 2.511 -0.944) 2.713 2.479 ( 0.832 -3.103 2.212) 3.901 2.512 ( 1.354 -2.704 3.196) 4.400 2.576 ( -1.153 3.154 -1.277) 3.593 2.636 ( -2.942 1.793 -1.176) 3.641 2.657 ( 1.128 2.791 0.279) 3.023 2.721 ( -0.166 2.162 -0.869) 2.336 2.767 ( -3.970 -4.641 -1.357) 6.256 2.857 ( 0.750 -10.549 0.648) 10.595 2.922 ( -2.105 1.799 -0.924) 2.919 3.027 ( -1.475 -9.109 -1.591) 9.364 3.473 ( 2.333 3.741 3.069) 5.372 3.508 ( -0.121 0.331 3.048) 3.068 3.738 ( 1.928 1.782 -2.937) 3.939 3.750 ( 0.779 0.301 -2.547) 2.680 3.922 ( 0.704 3.384 2.648) 4.354 3.946 ( -0.615 0.683 1.572) 1.821 4.063 ( 2.619 4.616 -1.087) 5.418 4.081 ( 2.475 2.712 -0.666) 3.732 4.191 ( 2.964 4.512 -2.374) 5.898 4.217 ( 1.325 1.871 -1.841) 2.940 4.340 ( -6.157 3.723 1.488) 7.347 4.358 ( -6.149 1.784 1.414) 6.557 4.685 ( 1.169 3.576 0.064) 3.763 4.710 ( 1.216 0.913 0.083) 1.523 5.180 ( 0.167 1.179 -0.029) 1.191 5.191 ( 0.336 0.118 0.107) 0.372 5.757 ( 0.558 2.785 1.270) 3.111 5.797 ( 1.095 -1.240 -1.144) 2.012 5.870 ( 3.179 4.452 0.089) 5.472 5.934 ( 1.470 -1.223 -0.227) 1.925 6.065 ( -0.827 0.638 0.671) 1.242 6.105 ( -0.256 -3.885 0.337) 3.908 6.320 ( 3.888 2.012 -0.276) 4.386 6.356 ( 3.250 -1.548 -0.110) 3.601 6.507 ( 0.263 2.233 -1.904) 2.947 6.545 ( -1.808 0.833 -0.899) 2.184 6.577 ( -0.452 1.589 0.850) 1.858 6.677 ( -0.442 -5.439 0.384) 5.470 6.744 ( 0.740 0.746 0.042) 1.052 6.770 ( -0.639 -1.853 0.150) 1.966 6.915 ( -0.586 0.929 0.293) 1.137 6.933 ( -2.260 -1.091 1.241) 2.799 7.080 ( -4.175 6.670 1.327) 7.980 7.176 ( 0.590 4.491 -1.453) 4.757 7.209 ( -4.208 -4.634 1.249) 6.383 7.219 ( 0.279 -0.504 -1.434) 1.545 7.370 ( 1.401 0.758 0.447) 1.655 7.374 ( 1.388 0.548 -0.278) 1.518 7.435 ( 0.649 -0.082 1.658) 1.783 7.458 ( 1.423 -2.433 0.354) 2.841 7.570 ( 0.894 2.638 0.109) 2.788 7.621 ( 0.449 -1.645 0.745) 1.861 7.701 ( 0.617 2.136 -0.401) 2.260 7.725 ( -1.028 1.476 -0.788) 1.964 7.766 ( -2.397 -1.493 -0.965) 2.985 7.775 ( -0.939 -1.163 -0.394) 1.546 7.988 ( 2.739 1.988 -5.010) 6.046 8.014 ( 5.030 -1.345 -1.532) 5.428 8.080 ( -1.729 1.262 0.736) 2.264 8.132 ( -1.058 -3.657 -0.083) 3.808 8.315 ( -1.487 0.237 4.495) 4.741 8.338 ( -1.879 -2.436 3.772) 4.868 8.585 ( 2.243 1.991 -0.573) 3.054 8.632 ( 3.094 -2.386 -1.208) 4.090 8.657 ( -2.741 3.049 -2.086) 4.600 8.727 ( -2.738 -4.000 -2.077) 5.273 8.876 ( -0.412 0.725 1.910) 2.084 8.890 ( 0.107 0.100 1.048) 1.058 9.021 ( 0.053 -0.363 1.166) 1.222 9.059 ( -0.077 -4.006 -1.253) 4.198 9.309 ( 0.560 0.552 -0.028) 0.787 9.323 ( 0.004 -0.858 -0.166) 0.874 9.576 ( -0.032 2.242 0.486) 2.295 9.624 ( 0.207 -2.681 -0.397) 2.718 10.140 ( -0.572 3.639 -0.036) 3.684 10.219 ( -0.491 -4.431 0.017) 4.458 ======================= Grid point 98 (55/56) ======================= q-point: (-0.40 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -0.126 3.632 -0.149) 3.637 1.672 ( 0.784 1.800 -1.034) 2.219 1.758 ( 0.066 4.080 0.608) 4.126 1.854 ( -0.034 -4.856 0.736) 4.912 1.999 ( 0.297 2.236 0.697) 2.361 2.034 ( -0.076 -1.122 -1.546) 1.912 2.130 ( 0.712 4.805 -0.025) 4.858 2.193 ( -0.290 -1.264 0.228) 1.317 2.263 ( -0.359 4.218 1.492) 4.488 2.291 ( -0.434 2.065 -0.165) 2.117 2.315 ( 1.418 3.891 0.493) 4.171 2.344 ( -0.377 2.640 -1.346) 2.987 2.410 ( -0.382 2.728 0.051) 2.755 2.417 ( -1.212 1.727 -1.142) 2.400 2.482 ( 0.553 -0.248 2.976) 3.037 2.571 ( 2.981 -5.494 -1.234) 6.371 2.579 ( 1.927 1.082 1.833) 2.871 2.594 ( -1.418 4.227 -1.425) 4.681 2.679 ( -0.287 4.700 -1.062) 4.827 2.705 ( 0.143 -0.162 -0.554) 0.595 2.751 ( 3.397 -2.934 0.063) 4.489 2.860 ( -0.997 -11.221 0.389) 11.272 2.917 ( 1.857 1.757 -0.554) 2.616 3.016 ( 1.340 -8.562 -0.908) 8.714 3.510 ( -0.319 2.907 1.422) 3.252 3.533 ( 1.983 0.488 2.101) 2.930 3.699 ( -4.642 1.745 -1.074) 5.074 3.709 ( -3.795 0.872 -0.830) 3.981 3.909 ( -1.807 2.788 2.758) 4.318 3.919 ( -1.958 1.625 2.345) 3.460 4.116 ( 1.338 5.604 -3.188) 6.584 4.147 ( 5.391 2.904 -6.076) 8.627 4.163 ( -5.786 3.283 0.824) 6.703 4.188 ( -3.443 0.823 0.388) 3.561 4.343 ( 5.343 4.279 1.264) 6.961 4.367 ( 6.604 1.762 0.783) 6.880 4.682 ( -1.468 3.500 0.224) 3.802 4.706 ( -1.692 0.967 0.330) 1.977 5.179 ( -0.210 1.181 0.013) 1.199 5.191 ( -0.371 0.086 0.101) 0.394 5.763 ( -0.314 2.511 1.200) 2.801 5.795 ( -0.777 -0.634 -1.367) 1.696 5.869 ( -3.644 4.318 0.196) 5.654 5.930 ( -1.564 -0.962 -0.034) 1.837 6.067 ( 0.857 0.077 0.550) 1.021 6.102 ( -0.087 -3.845 0.500) 3.878 6.318 ( -3.918 1.857 -0.151) 4.338 6.354 ( -3.800 -1.796 0.017) 4.204 6.492 ( 0.194 3.574 -0.602) 3.629 6.548 ( 1.493 -1.196 -1.194) 2.255 6.594 ( 1.792 2.552 -0.339) 3.136 6.689 ( 0.694 -5.079 -0.688) 5.172 6.745 ( 0.101 0.578 -0.047) 0.589 6.764 ( -0.048 -1.505 0.630) 1.632 6.916 ( 0.915 0.626 0.445) 1.195 6.936 ( 1.757 -1.371 0.964) 2.428 7.063 ( 1.999 6.765 2.137) 7.370 7.156 ( -0.213 0.949 0.119) 0.980 7.213 ( -0.631 0.446 -0.738) 1.068 7.228 ( 4.249 -2.008 -0.423) 4.719 7.371 ( -1.629 1.467 -0.030) 2.193 7.384 ( -0.230 0.773 -0.487) 0.943 7.431 ( -1.345 -0.793 1.980) 2.522 7.450 ( -2.203 -2.672 0.608) 3.516 7.593 ( 1.211 2.621 -1.534) 3.270 7.637 ( 0.164 -0.860 0.624) 1.075 7.685 ( -0.898 2.172 0.812) 2.487 7.724 ( -0.128 -1.180 -1.194) 1.683 7.759 ( 2.755 0.273 -1.264) 3.043 7.772 ( 1.036 -1.161 0.221) 1.572 7.947 ( -4.216 3.760 -0.705) 5.693 8.030 ( -3.185 -4.298 -3.957) 6.654 8.122 ( 2.191 -0.261 -1.765) 2.825 8.128 ( 2.593 -0.884 -0.634) 2.812 8.299 ( -0.660 1.372 5.801) 5.997 8.344 ( 1.011 -3.487 3.563) 5.087 8.594 ( -2.039 3.055 -0.953) 3.794 8.634 ( 0.351 0.835 -1.514) 1.764 8.668 ( 0.454 -1.384 -3.153) 3.473 8.706 ( 2.958 -4.081 -0.277) 5.048 8.862 ( -1.200 2.507 2.299) 3.607 8.902 ( 0.480 -1.305 0.769) 1.588 9.031 ( 0.478 -1.181 1.205) 1.753 9.055 ( 0.043 -3.366 -1.590) 3.723 9.310 ( -0.637 0.304 -0.190) 0.731 9.315 ( -0.505 -0.435 0.422) 0.789 9.577 ( 0.013 2.177 0.383) 2.211 9.626 ( 0.035 -2.690 -0.467) 2.731 10.139 ( 0.577 3.650 -0.032) 3.695 10.219 ( 0.500 -4.442 0.008) 4.470 ======================= Grid point 99 (56/56) ======================= q-point: (-0.20 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -0.022 4.831 -0.206) 4.836 1.696 ( 1.778 0.838 -1.088) 2.246 1.763 ( 0.144 3.123 0.569) 3.177 1.844 ( -1.116 -4.819 0.273) 4.954 2.015 ( 1.226 1.669 -0.226) 2.084 2.038 ( 0.705 -0.883 -0.157) 1.141 2.154 ( 1.104 4.085 1.296) 4.426 2.201 ( 1.128 -0.548 -0.538) 1.364 2.250 ( -0.516 4.442 0.130) 4.474 2.287 ( -0.746 2.126 0.671) 2.351 2.315 ( -2.002 1.512 0.774) 2.625 2.340 ( 0.683 -0.400 -0.311) 0.851 2.377 ( -1.510 2.201 -1.287) 2.963 2.403 ( -0.415 -0.350 -0.241) 0.594 2.489 ( -0.162 3.197 0.172) 3.206 2.567 ( -1.128 1.921 0.875) 2.393 2.635 ( 3.293 -4.370 -1.173) 5.596 2.655 ( 1.098 -0.906 0.458) 1.495 2.659 ( 2.715 4.906 -1.279) 5.752 2.747 ( 2.286 -1.018 0.248) 2.515 2.811 ( -0.070 -4.241 0.344) 4.255 2.827 ( 0.008 -6.849 -0.725) 6.887 2.997 ( 5.460 1.873 0.854) 5.835 3.068 ( 3.200 -5.054 0.156) 5.984 3.512 ( 0.938 4.730 -2.587) 5.472 3.565 ( 1.403 -0.052 1.505) 2.058 3.594 ( -4.560 1.950 -1.595) 5.209 3.624 ( -3.619 -0.750 1.741) 4.085 3.835 ( -6.782 2.555 1.259) 7.356 3.869 ( -4.635 -0.755 1.524) 4.937 4.040 ( -3.174 8.238 6.023) 10.687 4.113 ( -0.989 0.824 5.102) 5.262 4.213 ( 3.937 5.502 -8.640) 10.974 4.242 ( 5.323 2.513 -7.760) 9.740 4.454 ( 4.264 4.606 1.095) 6.372 4.488 ( 4.168 1.338 -0.111) 4.379 4.642 ( -2.014 2.943 1.135) 3.743 4.657 ( -2.675 1.369 1.283) 3.267 5.174 ( -0.231 0.699 0.074) 0.740 5.180 ( -0.540 0.105 0.103) 0.560 5.740 ( -2.562 2.093 0.651) 3.372 5.768 ( -1.657 -0.118 -2.230) 2.781 5.785 ( -2.849 5.495 1.288) 6.322 5.877 ( -2.924 -2.999 0.144) 4.191 6.090 ( 0.874 -0.534 0.691) 1.236 6.101 ( -0.361 -1.750 1.220) 2.163 6.219 ( -4.351 2.408 -0.561) 5.004 6.272 ( -3.227 -2.851 -0.177) 4.309 6.499 ( 0.805 2.051 -1.595) 2.720 6.553 ( -0.642 -3.357 -2.046) 3.984 6.634 ( 1.822 3.129 0.966) 3.748 6.691 ( -0.662 -1.900 1.628) 2.588 6.746 ( -0.268 2.400 0.467) 2.459 6.788 ( 2.179 -1.553 0.120) 2.678 6.956 ( 2.585 0.764 -1.214) 2.956 6.988 ( 3.007 -2.302 0.769) 3.864 7.110 ( 0.891 4.742 1.974) 5.213 7.169 ( -0.527 -0.943 -0.255) 1.110 7.185 ( -0.265 7.152 -1.481) 7.308 7.314 ( -0.572 -4.803 -0.425) 4.855 7.353 ( 1.923 0.863 0.387) 2.143 7.387 ( -2.781 -1.106 1.743) 3.464 7.401 ( 4.318 -0.233 -0.372) 4.340 7.427 ( 0.660 -1.332 0.781) 1.679 7.592 ( -1.338 3.079 0.757) 3.441 7.618 ( -0.830 1.029 0.887) 1.592 7.689 ( -1.245 -0.593 0.134) 1.385 7.696 ( -1.502 -2.142 -2.293) 3.478 7.786 ( -0.948 -0.517 0.167) 1.093 7.792 ( -0.216 -0.553 -2.446) 2.518 7.907 ( 1.140 2.477 1.083) 2.934 7.968 ( 0.181 -3.798 -1.719) 4.173 8.130 ( -0.121 1.963 -0.855) 2.145 8.168 ( 0.786 -1.884 -0.174) 2.049 8.320 ( 0.952 2.813 2.207) 3.700 8.387 ( 2.002 -3.994 0.605) 4.508 8.545 ( -2.288 1.905 -0.868) 3.101 8.580 ( -3.021 -1.283 -1.449) 3.588 8.724 ( 3.365 1.077 -0.326) 3.548 8.763 ( 2.447 -2.736 0.015) 3.671 8.847 ( -0.951 2.776 1.638) 3.360 8.906 ( -0.594 -3.434 0.907) 3.602 9.046 ( 0.870 -1.373 -0.226) 1.641 9.054 ( 0.366 -2.165 -1.168) 2.487 9.291 ( -0.887 0.539 0.214) 1.060 9.307 ( -0.471 -1.002 0.709) 1.315 9.579 ( 0.035 2.019 0.368) 2.052 9.623 ( -0.092 -2.494 -0.448) 2.535 10.156 ( 0.899 3.505 -0.054) 3.619 10.234 ( 0.763 -4.342 -0.014) 4.409 =================== 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 3/17550 10.0 190.424 377.596 265.907 0.000 -22.053 0.000 3/17550 20.0 52.726 112.807 66.731 0.000 -4.578 0.000 3/17550 30.0 26.646 61.075 31.281 0.000 -2.029 0.000 3/17550 40.0 17.093 40.619 19.277 0.000 -1.236 0.000 3/17550 50.0 12.229 29.594 13.509 0.000 -0.868 0.000 3/17550 60.0 9.318 22.769 10.181 0.000 -0.655 0.000 3/17550 70.0 7.422 18.232 8.056 0.000 -0.519 0.000 3/17550 80.0 6.117 15.068 6.609 0.000 -0.425 0.000 3/17550 90.0 5.178 12.776 5.576 0.000 -0.358 0.000 3/17550 100.0 4.479 11.061 4.811 0.000 -0.308 0.000 3/17550 110.0 3.943 9.740 4.225 0.000 -0.270 0.000 3/17550 120.0 3.520 8.697 3.765 0.000 -0.240 0.000 3/17550 130.0 3.179 7.855 3.395 0.000 -0.216 0.000 3/17550 140.0 2.899 7.164 3.092 0.000 -0.196 0.000 3/17550 150.0 2.665 6.585 2.839 0.000 -0.180 0.000 3/17550 160.0 2.467 6.095 2.625 0.000 -0.166 0.000 3/17550 170.0 2.296 5.675 2.442 0.000 -0.154 0.000 3/17550 180.0 2.149 5.310 2.284 0.000 -0.144 0.000 3/17550 190.0 2.020 4.991 2.145 0.000 -0.135 0.000 3/17550 200.0 1.905 4.709 2.022 0.000 -0.127 0.000 3/17550 210.0 1.804 4.457 1.914 0.000 -0.120 0.000 3/17550 220.0 1.713 4.233 1.816 0.000 -0.114 0.000 3/17550 230.0 1.631 4.030 1.729 0.000 -0.109 0.000 3/17550 240.0 1.557 3.846 1.649 0.000 -0.103 0.000 3/17550 250.0 1.489 3.679 1.577 0.000 -0.099 0.000 3/17550 260.0 1.427 3.526 1.511 0.000 -0.095 0.000 3/17550 270.0 1.370 3.386 1.451 0.000 -0.091 0.000 3/17550 280.0 1.318 3.257 1.395 0.000 -0.087 0.000 3/17550 290.0 1.270 3.137 1.343 0.000 -0.084 0.000 3/17550 300.0 1.225 3.026 1.295 0.000 -0.081 0.000 3/17550 310.0 1.183 2.923 1.251 0.000 -0.078 0.000 3/17550 320.0 1.144 2.827 1.210 0.000 -0.076 0.000 3/17550 330.0 1.108 2.737 1.171 0.000 -0.073 0.000 3/17550 340.0 1.073 2.653 1.135 0.000 -0.071 0.000 3/17550 350.0 1.041 2.573 1.101 0.000 -0.069 0.000 3/17550 360.0 1.011 2.499 1.069 0.000 -0.067 0.000 3/17550 370.0 0.983 2.429 1.039 0.000 -0.065 0.000 3/17550 380.0 0.956 2.362 1.010 0.000 -0.063 0.000 3/17550 390.0 0.931 2.300 0.983 0.000 -0.061 0.000 3/17550 400.0 0.907 2.240 0.958 0.000 -0.060 0.000 3/17550 410.0 0.884 2.184 0.933 0.000 -0.058 0.000 3/17550 420.0 0.862 2.130 0.910 0.000 -0.057 0.000 3/17550 430.0 0.841 2.079 0.889 0.000 -0.055 0.000 3/17550 440.0 0.822 2.031 0.868 0.000 -0.054 0.000 3/17550 450.0 0.803 1.984 0.848 0.000 -0.053 0.000 3/17550 460.0 0.785 1.940 0.829 0.000 -0.052 0.000 3/17550 470.0 0.768 1.898 0.811 0.000 -0.051 0.000 3/17550 480.0 0.752 1.857 0.793 0.000 -0.049 0.000 3/17550 490.0 0.736 1.819 0.777 0.000 -0.048 0.000 3/17550 500.0 0.721 1.782 0.761 0.000 -0.047 0.000 3/17550 510.0 0.706 1.746 0.746 0.000 -0.047 0.000 3/17550 520.0 0.693 1.712 0.731 0.000 -0.046 0.000 3/17550 530.0 0.679 1.679 0.717 0.000 -0.045 0.000 3/17550 540.0 0.666 1.647 0.703 0.000 -0.044 0.000 3/17550 550.0 0.654 1.617 0.690 0.000 -0.043 0.000 3/17550 560.0 0.642 1.587 0.678 0.000 -0.042 0.000 3/17550 570.0 0.631 1.559 0.666 0.000 -0.042 0.000 3/17550 580.0 0.620 1.532 0.654 0.000 -0.041 0.000 3/17550 590.0 0.609 1.505 0.643 0.000 -0.040 0.000 3/17550 600.0 0.599 1.480 0.632 0.000 -0.039 0.000 3/17550 610.0 0.589 1.455 0.621 0.000 -0.039 0.000 3/17550 620.0 0.579 1.432 0.611 0.000 -0.038 0.000 3/17550 630.0 0.570 1.409 0.601 0.000 -0.037 0.000 3/17550 640.0 0.561 1.386 0.592 0.000 -0.037 0.000 3/17550 650.0 0.552 1.365 0.583 0.000 -0.036 0.000 3/17550 660.0 0.544 1.344 0.574 0.000 -0.036 0.000 3/17550 670.0 0.536 1.324 0.565 0.000 -0.035 0.000 3/17550 680.0 0.528 1.304 0.556 0.000 -0.035 0.000 3/17550 690.0 0.520 1.285 0.548 0.000 -0.034 0.000 3/17550 700.0 0.512 1.266 0.540 0.000 -0.034 0.000 3/17550 710.0 0.505 1.248 0.533 0.000 -0.033 0.000 3/17550 720.0 0.498 1.231 0.525 0.000 -0.033 0.000 3/17550 730.0 0.491 1.214 0.518 0.000 -0.032 0.000 3/17550 740.0 0.484 1.197 0.511 0.000 -0.032 0.000 3/17550 750.0 0.478 1.181 0.504 0.000 -0.031 0.000 3/17550 760.0 0.471 1.165 0.497 0.000 -0.031 0.000 3/17550 770.0 0.465 1.150 0.491 0.000 -0.031 0.000 3/17550 780.0 0.459 1.135 0.484 0.000 -0.030 0.000 3/17550 790.0 0.453 1.121 0.478 0.000 -0.030 0.000 3/17550 800.0 0.448 1.107 0.472 0.000 -0.029 0.000 3/17550 810.0 0.442 1.093 0.466 0.000 -0.029 0.000 3/17550 820.0 0.437 1.079 0.461 0.000 -0.029 0.000 3/17550 830.0 0.431 1.066 0.455 0.000 -0.028 0.000 3/17550 840.0 0.426 1.054 0.450 0.000 -0.028 0.000 3/17550 850.0 0.421 1.041 0.444 0.000 -0.028 0.000 3/17550 860.0 0.416 1.029 0.439 0.000 -0.027 0.000 3/17550 870.0 0.411 1.017 0.434 0.000 -0.027 0.000 3/17550 880.0 0.407 1.005 0.429 0.000 -0.027 0.000 3/17550 890.0 0.402 0.994 0.424 0.000 -0.026 0.000 3/17550 900.0 0.398 0.983 0.419 0.000 -0.026 0.000 3/17550 910.0 0.393 0.972 0.415 0.000 -0.026 0.000 3/17550 920.0 0.389 0.961 0.410 0.000 -0.026 0.000 3/17550 930.0 0.385 0.951 0.406 0.000 -0.025 0.000 3/17550 940.0 0.381 0.941 0.401 0.000 -0.025 0.000 3/17550 950.0 0.377 0.931 0.397 0.000 -0.025 0.000 3/17550 960.0 0.373 0.921 0.393 0.000 -0.024 0.000 3/17550 970.0 0.369 0.912 0.389 0.000 -0.024 0.000 3/17550 980.0 0.365 0.902 0.385 0.000 -0.024 0.000 3/17550 990.0 0.361 0.893 0.381 0.000 -0.024 0.000 3/17550 1000.0 0.358 0.884 0.377 0.000 -0.023 0.000 3/17550 Thermal conductivity related properties were written into "kappa-m5133.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:11:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|