----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:02:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.722000219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.119843260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.538169040000000 Atomic positions (fractional): *1 Se 0.94542726258666 0.37965582602294 0.50000000000000 78.960 2 Se 0.05457273741334 0.62034417397706 0.50000000000000 78.960 3 Se 0.44542726258666 0.12034417397706 0.50000000000000 78.960 4 Se 0.55457273741334 0.87965582602294 0.50000000000000 78.960 *5 Se 0.73913948294733 0.21286081447177 0.50000000000000 78.960 6 Se 0.26086051705267 0.78713918552823 0.50000000000000 78.960 7 Se 0.23913948294733 0.28713918552823 0.50000000000000 78.960 8 Se 0.76086051705267 0.71286081447177 0.50000000000000 78.960 *9 Se 0.53653912842687 0.34191249752782 0.00000000000000 78.960 10 Se 0.46346087157313 0.65808750247218 0.00000000000000 78.960 *11 Se 0.77192421017380 0.00567238754950 0.00000000000000 78.960 12 Se 0.22807578982620 0.99432761245050 0.00000000000000 78.960 13 Se 0.27192421017380 0.49432761245050 0.00000000000000 78.960 14 Se 0.72807578982620 0.50567238754950 0.00000000000000 78.960 15 Se 0.96346087157313 0.84191249752782 0.00000000000000 78.960 16 Se 0.03653912842687 0.15808750247218 0.00000000000000 78.960 *17 Pd 0.86890497066554 0.27985979244976 0.00000000000000 106.420 18 Pd 0.13109502933446 0.72014020755024 0.00000000000000 106.420 19 Pd 0.36890497066554 0.22014020755024 0.00000000000000 106.420 20 Pd 0.63109502933446 0.77985979244976 0.00000000000000 106.420 *21 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 22 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 *23 Ta 0.70685630381483 0.38021185244241 0.50000000000000 180.948 24 Ta 0.29314369618517 0.61978814755760 0.50000000000000 180.948 25 Ta 0.20685630381483 0.11978814755759 0.50000000000000 180.948 26 Ta 0.79314369618517 0.88021185244240 0.50000000000000 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.722000219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.119843260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.538169040000000 Atomic positions (fractional): *1 Se 0.94542726258666 0.37965582602294 0.50000000000000 78.960 > 1 2 Se 0.05457273741334 0.62034417397706 0.50000000000000 78.960 > 2 3 Se 0.44542726258666 0.12034417397706 0.50000000000000 78.960 > 3 4 Se 0.55457273741334 0.87965582602294 0.50000000000000 78.960 > 4 *5 Se 0.73913948294733 0.21286081447177 0.50000000000000 78.960 > 5 6 Se 0.26086051705267 0.78713918552823 0.50000000000000 78.960 > 6 7 Se 0.23913948294733 0.28713918552823 0.50000000000000 78.960 > 7 8 Se 0.76086051705267 0.71286081447177 0.50000000000000 78.960 > 8 *9 Se 0.53653912842687 0.34191249752782 0.00000000000000 78.960 > 9 10 Se 0.46346087157313 0.65808750247218 0.00000000000000 78.960 > 10 *11 Se 0.77192421017380 0.00567238754950 0.00000000000000 78.960 > 11 12 Se 0.22807578982620 0.99432761245050 0.00000000000000 78.960 > 12 13 Se 0.27192421017380 0.49432761245050 0.00000000000000 78.960 > 13 14 Se 0.72807578982620 0.50567238754950 0.00000000000000 78.960 > 14 15 Se 0.96346087157313 0.84191249752782 0.00000000000000 78.960 > 15 16 Se 0.03653912842687 0.15808750247218 0.00000000000000 78.960 > 16 *17 Pd 0.86890497066554 0.27985979244976 0.00000000000000 106.420 > 17 18 Pd 0.13109502933446 0.72014020755024 0.00000000000000 106.420 > 18 19 Pd 0.36890497066554 0.22014020755024 0.00000000000000 106.420 > 19 20 Pd 0.63109502933446 0.77985979244976 0.00000000000000 106.420 > 20 *21 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 21 22 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 22 *23 Ta 0.70685630381483 0.38021185244241 0.50000000000000 180.948 > 23 24 Ta 0.29314369618517 0.61978814755760 0.50000000000000 180.948 > 24 25 Ta 0.20685630381483 0.11978814755759 0.50000000000000 180.948 > 25 26 Ta 0.79314369618517 0.88021185244240 0.50000000000000 180.948 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.722000219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.119843260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.152676160000000 Atomic positions (fractional): *1 Se 0.94542726258666 0.37965582602294 0.12500000000000 78.960 > 1 2 Se 0.94542726258666 0.37965582602294 0.37500000000000 78.960 > 1 3 Se 0.94542726258666 0.37965582602294 0.62500000000000 78.960 > 1 4 Se 0.94542726258666 0.37965582602294 0.87500000000000 78.960 > 1 5 Se 0.05457273741334 0.62034417397706 0.12500000000000 78.960 > 2 6 Se 0.05457273741334 0.62034417397706 0.37500000000000 78.960 > 2 7 Se 0.05457273741334 0.62034417397706 0.62500000000000 78.960 > 2 8 Se 0.05457273741334 0.62034417397706 0.87500000000000 78.960 > 2 9 Se 0.44542726258666 0.12034417397706 0.12500000000000 78.960 > 3 10 Se 0.44542726258666 0.12034417397706 0.37500000000000 78.960 > 3 11 Se 0.44542726258666 0.12034417397706 0.62500000000000 78.960 > 3 12 Se 0.44542726258666 0.12034417397706 0.87500000000000 78.960 > 3 13 Se 0.55457273741334 0.87965582602294 0.12500000000000 78.960 > 4 14 Se 0.55457273741334 0.87965582602294 0.37500000000000 78.960 > 4 15 Se 0.55457273741334 0.87965582602294 0.62500000000000 78.960 > 4 16 Se 0.55457273741334 0.87965582602294 0.87500000000000 78.960 > 4 *17 Se 0.73913948294733 0.21286081447177 0.12500000000000 78.960 > 5 18 Se 0.73913948294733 0.21286081447177 0.37500000000000 78.960 > 5 19 Se 0.73913948294733 0.21286081447177 0.62500000000000 78.960 > 5 20 Se 0.73913948294733 0.21286081447177 0.87500000000000 78.960 > 5 21 Se 0.26086051705267 0.78713918552823 0.12500000000000 78.960 > 6 22 Se 0.26086051705267 0.78713918552823 0.37500000000000 78.960 > 6 23 Se 0.26086051705267 0.78713918552823 0.62500000000000 78.960 > 6 24 Se 0.26086051705267 0.78713918552823 0.87500000000000 78.960 > 6 25 Se 0.23913948294733 0.28713918552823 0.12500000000000 78.960 > 7 26 Se 0.23913948294733 0.28713918552823 0.37500000000000 78.960 > 7 27 Se 0.23913948294733 0.28713918552823 0.62500000000000 78.960 > 7 28 Se 0.23913948294733 0.28713918552823 0.87500000000000 78.960 > 7 29 Se 0.76086051705267 0.71286081447177 0.12500000000000 78.960 > 8 30 Se 0.76086051705267 0.71286081447177 0.37500000000000 78.960 > 8 31 Se 0.76086051705267 0.71286081447177 0.62500000000000 78.960 > 8 32 Se 0.76086051705267 0.71286081447177 0.87500000000000 78.960 > 8 *33 Se 0.53653912842687 0.34191249752782 0.00000000000000 78.960 > 9 34 Se 0.53653912842687 0.34191249752782 0.25000000000000 78.960 > 9 35 Se 0.53653912842687 0.34191249752782 0.50000000000000 78.960 > 9 36 Se 0.53653912842687 0.34191249752782 0.75000000000000 78.960 > 9 37 Se 0.46346087157313 0.65808750247218 0.00000000000000 78.960 > 10 38 Se 0.46346087157313 0.65808750247218 0.25000000000000 78.960 > 10 39 Se 0.46346087157313 0.65808750247218 0.50000000000000 78.960 > 10 40 Se 0.46346087157313 0.65808750247218 0.75000000000000 78.960 > 10 *41 Se 0.77192421017380 0.00567238754950 0.00000000000000 78.960 > 11 42 Se 0.77192421017380 0.00567238754950 0.25000000000000 78.960 > 11 43 Se 0.77192421017380 0.00567238754950 0.50000000000000 78.960 > 11 44 Se 0.77192421017380 0.00567238754950 0.75000000000000 78.960 > 11 45 Se 0.22807578982620 0.99432761245050 0.00000000000000 78.960 > 12 46 Se 0.22807578982620 0.99432761245050 0.25000000000000 78.960 > 12 47 Se 0.22807578982620 0.99432761245050 0.50000000000000 78.960 > 12 48 Se 0.22807578982620 0.99432761245050 0.75000000000000 78.960 > 12 49 Se 0.27192421017380 0.49432761245050 0.00000000000000 78.960 > 13 50 Se 0.27192421017380 0.49432761245050 0.25000000000000 78.960 > 13 51 Se 0.27192421017380 0.49432761245050 0.50000000000000 78.960 > 13 52 Se 0.27192421017380 0.49432761245050 0.75000000000000 78.960 > 13 53 Se 0.72807578982620 0.50567238754950 0.00000000000000 78.960 > 14 54 Se 0.72807578982620 0.50567238754950 0.25000000000000 78.960 > 14 55 Se 0.72807578982620 0.50567238754950 0.50000000000000 78.960 > 14 56 Se 0.72807578982620 0.50567238754950 0.75000000000000 78.960 > 14 57 Se 0.96346087157313 0.84191249752782 0.00000000000000 78.960 > 15 58 Se 0.96346087157313 0.84191249752782 0.25000000000000 78.960 > 15 59 Se 0.96346087157313 0.84191249752782 0.50000000000000 78.960 > 15 60 Se 0.96346087157313 0.84191249752782 0.75000000000000 78.960 > 15 61 Se 0.03653912842687 0.15808750247218 0.00000000000000 78.960 > 16 62 Se 0.03653912842687 0.15808750247218 0.25000000000000 78.960 > 16 63 Se 0.03653912842687 0.15808750247218 0.50000000000000 78.960 > 16 64 Se 0.03653912842687 0.15808750247218 0.75000000000000 78.960 > 16 *65 Pd 0.86890497066554 0.27985979244976 0.00000000000000 106.420 > 17 66 Pd 0.86890497066554 0.27985979244976 0.25000000000000 106.420 > 17 67 Pd 0.86890497066554 0.27985979244976 0.50000000000000 106.420 > 17 68 Pd 0.86890497066554 0.27985979244976 0.75000000000000 106.420 > 17 69 Pd 0.13109502933446 0.72014020755024 0.00000000000000 106.420 > 18 70 Pd 0.13109502933446 0.72014020755024 0.25000000000000 106.420 > 18 71 Pd 0.13109502933446 0.72014020755024 0.50000000000000 106.420 > 18 72 Pd 0.13109502933446 0.72014020755024 0.75000000000000 106.420 > 18 73 Pd 0.36890497066554 0.22014020755024 0.00000000000000 106.420 > 19 74 Pd 0.36890497066554 0.22014020755024 0.25000000000000 106.420 > 19 75 Pd 0.36890497066554 0.22014020755024 0.50000000000000 106.420 > 19 76 Pd 0.36890497066554 0.22014020755024 0.75000000000000 106.420 > 19 77 Pd 0.63109502933446 0.77985979244976 0.00000000000000 106.420 > 20 78 Pd 0.63109502933446 0.77985979244976 0.25000000000000 106.420 > 20 79 Pd 0.63109502933446 0.77985979244976 0.50000000000000 106.420 > 20 80 Pd 0.63109502933446 0.77985979244976 0.75000000000000 106.420 > 20 *81 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 21 82 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 21 83 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 21 84 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 21 85 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 22 86 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 22 87 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 22 88 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 22 *89 Ta 0.70685630381483 0.38021185244241 0.12500000000000 180.948 > 23 90 Ta 0.70685630381483 0.38021185244241 0.37500000000000 180.948 > 23 91 Ta 0.70685630381483 0.38021185244241 0.62500000000000 180.948 > 23 92 Ta 0.70685630381483 0.38021185244241 0.87500000000000 180.948 > 23 93 Ta 0.29314369618517 0.61978814755760 0.12500000000000 180.948 > 24 94 Ta 0.29314369618517 0.61978814755760 0.37500000000000 180.948 > 24 95 Ta 0.29314369618517 0.61978814755760 0.62500000000000 180.948 > 24 96 Ta 0.29314369618517 0.61978814755760 0.87500000000000 180.948 > 24 97 Ta 0.20685630381483 0.11978814755759 0.12500000000000 180.948 > 25 98 Ta 0.20685630381483 0.11978814755759 0.37500000000000 180.948 > 25 99 Ta 0.20685630381483 0.11978814755759 0.62500000000000 180.948 > 25 100 Ta 0.20685630381483 0.11978814755759 0.87500000000000 180.948 > 25 101 Ta 0.79314369618517 0.88021185244240 0.12500000000000 180.948 > 26 102 Ta 0.79314369618517 0.88021185244240 0.37500000000000 180.948 > 26 103 Ta 0.79314369618517 0.88021185244240 0.62500000000000 180.948 > 26 104 Ta 0.79314369618517 0.88021185244240 0.87500000000000 180.948 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.7171992 0.0000000 0.0000000 0.0000000 14.4876902 0.0000000 0.0000000 0.0000000 19.8684519 -------------------------- Born effective charges -------------------------- 1 Se -0.9526844 -0.1125049 0.0000000 0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 2 Se -0.9526844 -0.1125049 0.0000000 0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 3 Se -0.9526844 0.1125049 0.0000000 -0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 4 Se -0.9526844 0.1125049 0.0000000 -0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 5 Se 0.4981135 0.3821437 0.0000000 0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 6 Se 0.4981135 0.3821437 0.0000000 0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 7 Se 0.4981135 -0.3821437 0.0000000 -0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 8 Se 0.4981135 -0.3821437 0.0000000 -0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 9 Se 0.0660718 0.1228919 0.0000000 -0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 10 Se 0.0660718 0.1228919 0.0000000 -0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 11 Se -0.3533241 -0.0377719 0.0000000 -0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 12 Se -0.3533241 -0.0377719 0.0000000 -0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 13 Se -0.3533241 0.0377719 0.0000000 0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 14 Se -0.3533241 0.0377719 0.0000000 0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 15 Se 0.0660718 -0.1228919 0.0000000 0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 16 Se 0.0660718 -0.1228919 0.0000000 0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 17 Pd -0.8023331 0.0584288 0.0000000 0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 18 Pd -0.8023331 0.0584288 0.0000000 0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 19 Pd -0.8023331 -0.0584288 0.0000000 -0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 20 Pd -0.8023331 -0.0584288 0.0000000 -0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 21 Pd -1.7373939 -0.0702456 0.0000000 -0.5518412 -0.5855568 0.0000000 0.0000000 0.0000000 -1.6444446 22 Pd -1.7373939 0.0702456 0.0000000 0.5518412 -0.5855568 0.0000000 0.0000000 0.0000000 -1.6444446 23 Ta 2.4128533 -1.2592644 0.0000000 -1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 24 Ta 2.4128533 -1.2592644 0.0000000 -1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 25 Ta 2.4128533 1.2592644 0.0000000 1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 26 Ta 2.4128533 1.2592644 0.0000000 1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1686 Number of blocks in projector: 1686 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: 426 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1686, 1651), data: False |-- (252, 252), data: True |-- (252, 252), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (426, 412), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 2.256 Solver_block: 200 / 400 - Time: 2.255 Solver_block: 300 / 400 - Time: 2.254 Solver_block: 400 / 400 - Time: 2.252 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.066 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1686 Number of blocks in projector: 1686 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: 426 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1686, 1651), data: False |-- (252, 252), data: True |-- (252, 252), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (426, 412), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:03:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:03:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.722000219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.119843260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.538169040000000 Atomic positions (fractional): 1 Se 0.94542726258666 0.37965582602294 0.50000000000000 78.960 2 Se 0.05457273741334 0.62034417397706 0.50000000000000 78.960 3 Se 0.44542726258666 0.12034417397706 0.50000000000000 78.960 4 Se 0.55457273741334 0.87965582602294 0.50000000000000 78.960 5 Se 0.73913948294733 0.21286081447177 0.50000000000000 78.960 6 Se 0.26086051705267 0.78713918552823 0.50000000000000 78.960 7 Se 0.23913948294733 0.28713918552823 0.50000000000000 78.960 8 Se 0.76086051705267 0.71286081447177 0.50000000000000 78.960 9 Se 0.53653912842687 0.34191249752782 0.00000000000000 78.960 10 Se 0.46346087157313 0.65808750247218 0.00000000000000 78.960 11 Se 0.77192421017380 0.00567238754950 0.00000000000000 78.960 12 Se 0.22807578982620 0.99432761245050 0.00000000000000 78.960 13 Se 0.27192421017380 0.49432761245050 0.00000000000000 78.960 14 Se 0.72807578982620 0.50567238754950 0.00000000000000 78.960 15 Se 0.96346087157313 0.84191249752782 0.00000000000000 78.960 16 Se 0.03653912842687 0.15808750247218 0.00000000000000 78.960 17 Pd 0.86890497066554 0.27985979244976 0.00000000000000 106.420 18 Pd 0.13109502933446 0.72014020755024 0.00000000000000 106.420 19 Pd 0.36890497066554 0.22014020755024 0.00000000000000 106.420 20 Pd 0.63109502933446 0.77985979244976 0.00000000000000 106.420 21 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 22 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 23 Ta 0.70685630381483 0.38021185244241 0.50000000000000 180.948 24 Ta 0.29314369618517 0.61978814755760 0.50000000000000 180.948 25 Ta 0.20685630381483 0.11978814755759 0.50000000000000 180.948 26 Ta 0.79314369618517 0.88021185244240 0.50000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.722000219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.119843260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.152676160000000 Atomic positions (fractional): 1 Se 0.94542726258666 0.37965582602294 0.12500000000000 78.960 > 1 2 Se 0.94542726258666 0.37965582602294 0.37500000000000 78.960 > 1 3 Se 0.94542726258666 0.37965582602294 0.62500000000000 78.960 > 1 4 Se 0.94542726258666 0.37965582602294 0.87500000000000 78.960 > 1 5 Se 0.05457273741334 0.62034417397706 0.12500000000000 78.960 > 5 6 Se 0.05457273741334 0.62034417397706 0.37500000000000 78.960 > 5 7 Se 0.05457273741334 0.62034417397706 0.62500000000000 78.960 > 5 8 Se 0.05457273741334 0.62034417397706 0.87500000000000 78.960 > 5 9 Se 0.44542726258666 0.12034417397706 0.12500000000000 78.960 > 9 10 Se 0.44542726258666 0.12034417397706 0.37500000000000 78.960 > 9 11 Se 0.44542726258666 0.12034417397706 0.62500000000000 78.960 > 9 12 Se 0.44542726258666 0.12034417397706 0.87500000000000 78.960 > 9 13 Se 0.55457273741334 0.87965582602294 0.12500000000000 78.960 > 13 14 Se 0.55457273741334 0.87965582602294 0.37500000000000 78.960 > 13 15 Se 0.55457273741334 0.87965582602294 0.62500000000000 78.960 > 13 16 Se 0.55457273741334 0.87965582602294 0.87500000000000 78.960 > 13 17 Se 0.73913948294733 0.21286081447177 0.12500000000000 78.960 > 17 18 Se 0.73913948294733 0.21286081447177 0.37500000000000 78.960 > 17 19 Se 0.73913948294733 0.21286081447177 0.62500000000000 78.960 > 17 20 Se 0.73913948294733 0.21286081447177 0.87500000000000 78.960 > 17 21 Se 0.26086051705267 0.78713918552823 0.12500000000000 78.960 > 21 22 Se 0.26086051705267 0.78713918552823 0.37500000000000 78.960 > 21 23 Se 0.26086051705267 0.78713918552823 0.62500000000000 78.960 > 21 24 Se 0.26086051705267 0.78713918552823 0.87500000000000 78.960 > 21 25 Se 0.23913948294733 0.28713918552823 0.12500000000000 78.960 > 25 26 Se 0.23913948294733 0.28713918552823 0.37500000000000 78.960 > 25 27 Se 0.23913948294733 0.28713918552823 0.62500000000000 78.960 > 25 28 Se 0.23913948294733 0.28713918552823 0.87500000000000 78.960 > 25 29 Se 0.76086051705267 0.71286081447177 0.12500000000000 78.960 > 29 30 Se 0.76086051705267 0.71286081447177 0.37500000000000 78.960 > 29 31 Se 0.76086051705267 0.71286081447177 0.62500000000000 78.960 > 29 32 Se 0.76086051705267 0.71286081447177 0.87500000000000 78.960 > 29 33 Se 0.53653912842687 0.34191249752782 0.00000000000000 78.960 > 33 34 Se 0.53653912842687 0.34191249752782 0.25000000000000 78.960 > 33 35 Se 0.53653912842687 0.34191249752782 0.50000000000000 78.960 > 33 36 Se 0.53653912842687 0.34191249752782 0.75000000000000 78.960 > 33 37 Se 0.46346087157313 0.65808750247218 0.00000000000000 78.960 > 37 38 Se 0.46346087157313 0.65808750247218 0.25000000000000 78.960 > 37 39 Se 0.46346087157313 0.65808750247218 0.50000000000000 78.960 > 37 40 Se 0.46346087157313 0.65808750247218 0.75000000000000 78.960 > 37 41 Se 0.77192421017380 0.00567238754950 0.00000000000000 78.960 > 41 42 Se 0.77192421017380 0.00567238754950 0.25000000000000 78.960 > 41 43 Se 0.77192421017380 0.00567238754950 0.50000000000000 78.960 > 41 44 Se 0.77192421017380 0.00567238754950 0.75000000000000 78.960 > 41 45 Se 0.22807578982620 0.99432761245050 0.00000000000000 78.960 > 45 46 Se 0.22807578982620 0.99432761245050 0.25000000000000 78.960 > 45 47 Se 0.22807578982620 0.99432761245050 0.50000000000000 78.960 > 45 48 Se 0.22807578982620 0.99432761245050 0.75000000000000 78.960 > 45 49 Se 0.27192421017380 0.49432761245050 0.00000000000000 78.960 > 49 50 Se 0.27192421017380 0.49432761245050 0.25000000000000 78.960 > 49 51 Se 0.27192421017380 0.49432761245050 0.50000000000000 78.960 > 49 52 Se 0.27192421017380 0.49432761245050 0.75000000000000 78.960 > 49 53 Se 0.72807578982620 0.50567238754950 0.00000000000000 78.960 > 53 54 Se 0.72807578982620 0.50567238754950 0.25000000000000 78.960 > 53 55 Se 0.72807578982620 0.50567238754950 0.50000000000000 78.960 > 53 56 Se 0.72807578982620 0.50567238754950 0.75000000000000 78.960 > 53 57 Se 0.96346087157313 0.84191249752782 0.00000000000000 78.960 > 57 58 Se 0.96346087157313 0.84191249752782 0.25000000000000 78.960 > 57 59 Se 0.96346087157313 0.84191249752782 0.50000000000000 78.960 > 57 60 Se 0.96346087157313 0.84191249752782 0.75000000000000 78.960 > 57 61 Se 0.03653912842687 0.15808750247218 0.00000000000000 78.960 > 61 62 Se 0.03653912842687 0.15808750247218 0.25000000000000 78.960 > 61 63 Se 0.03653912842687 0.15808750247218 0.50000000000000 78.960 > 61 64 Se 0.03653912842687 0.15808750247218 0.75000000000000 78.960 > 61 65 Pd 0.86890497066554 0.27985979244976 0.00000000000000 106.420 > 65 66 Pd 0.86890497066554 0.27985979244976 0.25000000000000 106.420 > 65 67 Pd 0.86890497066554 0.27985979244976 0.50000000000000 106.420 > 65 68 Pd 0.86890497066554 0.27985979244976 0.75000000000000 106.420 > 65 69 Pd 0.13109502933446 0.72014020755024 0.00000000000000 106.420 > 69 70 Pd 0.13109502933446 0.72014020755024 0.25000000000000 106.420 > 69 71 Pd 0.13109502933446 0.72014020755024 0.50000000000000 106.420 > 69 72 Pd 0.13109502933446 0.72014020755024 0.75000000000000 106.420 > 69 73 Pd 0.36890497066554 0.22014020755024 0.00000000000000 106.420 > 73 74 Pd 0.36890497066554 0.22014020755024 0.25000000000000 106.420 > 73 75 Pd 0.36890497066554 0.22014020755024 0.50000000000000 106.420 > 73 76 Pd 0.36890497066554 0.22014020755024 0.75000000000000 106.420 > 73 77 Pd 0.63109502933446 0.77985979244976 0.00000000000000 106.420 > 77 78 Pd 0.63109502933446 0.77985979244976 0.25000000000000 106.420 > 77 79 Pd 0.63109502933446 0.77985979244976 0.50000000000000 106.420 > 77 80 Pd 0.63109502933446 0.77985979244976 0.75000000000000 106.420 > 77 81 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 81 82 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 81 83 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 81 84 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 81 85 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 85 86 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 85 87 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 85 88 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 85 89 Ta 0.70685630381483 0.38021185244241 0.12500000000000 180.948 > 89 90 Ta 0.70685630381483 0.38021185244241 0.37500000000000 180.948 > 89 91 Ta 0.70685630381483 0.38021185244241 0.62500000000000 180.948 > 89 92 Ta 0.70685630381483 0.38021185244241 0.87500000000000 180.948 > 89 93 Ta 0.29314369618517 0.61978814755760 0.12500000000000 180.948 > 93 94 Ta 0.29314369618517 0.61978814755760 0.37500000000000 180.948 > 93 95 Ta 0.29314369618517 0.61978814755760 0.62500000000000 180.948 > 93 96 Ta 0.29314369618517 0.61978814755760 0.87500000000000 180.948 > 93 97 Ta 0.20685630381483 0.11978814755759 0.12500000000000 180.948 > 97 98 Ta 0.20685630381483 0.11978814755759 0.37500000000000 180.948 > 97 99 Ta 0.20685630381483 0.11978814755759 0.62500000000000 180.948 > 97 100 Ta 0.20685630381483 0.11978814755759 0.87500000000000 180.948 > 97 101 Ta 0.79314369618517 0.88021185244240 0.12500000000000 180.948 > 101 102 Ta 0.79314369618517 0.88021185244240 0.37500000000000 180.948 > 101 103 Ta 0.79314369618517 0.88021185244240 0.62500000000000 180.948 > 101 104 Ta 0.79314369618517 0.88021185244240 0.87500000000000 180.948 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.7171992 0.0000000 0.0000000 0.0000000 14.4876902 0.0000000 0.0000000 0.0000000 19.8684519 -------------------------- Born effective charges -------------------------- 1 Se -0.9526844 -0.1125049 0.0000000 0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 2 Se -0.9526844 -0.1125049 0.0000000 0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 3 Se -0.9526844 0.1125049 0.0000000 -0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 4 Se -0.9526844 0.1125049 0.0000000 -0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 5 Se 0.4981135 0.3821437 0.0000000 0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 6 Se 0.4981135 0.3821437 0.0000000 0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 7 Se 0.4981135 -0.3821437 0.0000000 -0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 8 Se 0.4981135 -0.3821437 0.0000000 -0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 9 Se 0.0660718 0.1228919 0.0000000 -0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 10 Se 0.0660718 0.1228919 0.0000000 -0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 11 Se -0.3533241 -0.0377719 0.0000000 -0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 12 Se -0.3533241 -0.0377719 0.0000000 -0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 13 Se -0.3533241 0.0377719 0.0000000 0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 14 Se -0.3533241 0.0377719 0.0000000 0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 15 Se 0.0660718 -0.1228919 0.0000000 0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 16 Se 0.0660718 -0.1228919 0.0000000 0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 17 Pd -0.8023331 0.0584288 0.0000000 0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 18 Pd -0.8023331 0.0584288 0.0000000 0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 19 Pd -0.8023331 -0.0584288 0.0000000 -0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 20 Pd -0.8023331 -0.0584288 0.0000000 -0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 21 Pd -1.7373939 -0.0702456 0.0000000 -0.5518412 -0.5855568 0.0000000 0.0000000 0.0000000 -1.6444446 22 Pd -1.7373939 0.0702456 0.0000000 0.5518412 -0.5855568 0.0000000 0.0000000 0.0000000 -1.6444446 23 Ta 2.4128533 -1.2592644 0.0000000 -1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 24 Ta 2.4128533 -1.2592644 0.0000000 -1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 25 Ta 2.4128533 1.2592644 0.0000000 1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 26 Ta 2.4128533 1.2592644 0.0000000 1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:03:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:03:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.722000219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.119843260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.538169040000000 Atomic positions (fractional): 1 Se 0.94542726258666 0.37965582602294 0.50000000000000 78.960 2 Se 0.05457273741334 0.62034417397706 0.50000000000000 78.960 3 Se 0.44542726258666 0.12034417397706 0.50000000000000 78.960 4 Se 0.55457273741334 0.87965582602294 0.50000000000000 78.960 5 Se 0.73913948294733 0.21286081447177 0.50000000000000 78.960 6 Se 0.26086051705267 0.78713918552823 0.50000000000000 78.960 7 Se 0.23913948294733 0.28713918552823 0.50000000000000 78.960 8 Se 0.76086051705267 0.71286081447177 0.50000000000000 78.960 9 Se 0.53653912842687 0.34191249752782 0.00000000000000 78.960 10 Se 0.46346087157313 0.65808750247218 0.00000000000000 78.960 11 Se 0.77192421017380 0.00567238754950 0.00000000000000 78.960 12 Se 0.22807578982620 0.99432761245050 0.00000000000000 78.960 13 Se 0.27192421017380 0.49432761245050 0.00000000000000 78.960 14 Se 0.72807578982620 0.50567238754950 0.00000000000000 78.960 15 Se 0.96346087157313 0.84191249752782 0.00000000000000 78.960 16 Se 0.03653912842687 0.15808750247218 0.00000000000000 78.960 17 Pd 0.86890497066554 0.27985979244976 0.00000000000000 106.420 18 Pd 0.13109502933446 0.72014020755024 0.00000000000000 106.420 19 Pd 0.36890497066554 0.22014020755024 0.00000000000000 106.420 20 Pd 0.63109502933446 0.77985979244976 0.00000000000000 106.420 21 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 22 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 23 Ta 0.70685630381483 0.38021185244241 0.50000000000000 180.948 24 Ta 0.29314369618517 0.61978814755760 0.50000000000000 180.948 25 Ta 0.20685630381483 0.11978814755759 0.50000000000000 180.948 26 Ta 0.79314369618517 0.88021185244240 0.50000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.722000219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.119843260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.152676160000000 Atomic positions (fractional): 1 Se 0.94542726258666 0.37965582602294 0.12500000000000 78.960 > 1 2 Se 0.94542726258666 0.37965582602294 0.37500000000000 78.960 > 1 3 Se 0.94542726258666 0.37965582602294 0.62500000000000 78.960 > 1 4 Se 0.94542726258666 0.37965582602294 0.87500000000000 78.960 > 1 5 Se 0.05457273741334 0.62034417397706 0.12500000000000 78.960 > 5 6 Se 0.05457273741334 0.62034417397706 0.37500000000000 78.960 > 5 7 Se 0.05457273741334 0.62034417397706 0.62500000000000 78.960 > 5 8 Se 0.05457273741334 0.62034417397706 0.87500000000000 78.960 > 5 9 Se 0.44542726258666 0.12034417397706 0.12500000000000 78.960 > 9 10 Se 0.44542726258666 0.12034417397706 0.37500000000000 78.960 > 9 11 Se 0.44542726258666 0.12034417397706 0.62500000000000 78.960 > 9 12 Se 0.44542726258666 0.12034417397706 0.87500000000000 78.960 > 9 13 Se 0.55457273741334 0.87965582602294 0.12500000000000 78.960 > 13 14 Se 0.55457273741334 0.87965582602294 0.37500000000000 78.960 > 13 15 Se 0.55457273741334 0.87965582602294 0.62500000000000 78.960 > 13 16 Se 0.55457273741334 0.87965582602294 0.87500000000000 78.960 > 13 17 Se 0.73913948294733 0.21286081447177 0.12500000000000 78.960 > 17 18 Se 0.73913948294733 0.21286081447177 0.37500000000000 78.960 > 17 19 Se 0.73913948294733 0.21286081447177 0.62500000000000 78.960 > 17 20 Se 0.73913948294733 0.21286081447177 0.87500000000000 78.960 > 17 21 Se 0.26086051705267 0.78713918552823 0.12500000000000 78.960 > 21 22 Se 0.26086051705267 0.78713918552823 0.37500000000000 78.960 > 21 23 Se 0.26086051705267 0.78713918552823 0.62500000000000 78.960 > 21 24 Se 0.26086051705267 0.78713918552823 0.87500000000000 78.960 > 21 25 Se 0.23913948294733 0.28713918552823 0.12500000000000 78.960 > 25 26 Se 0.23913948294733 0.28713918552823 0.37500000000000 78.960 > 25 27 Se 0.23913948294733 0.28713918552823 0.62500000000000 78.960 > 25 28 Se 0.23913948294733 0.28713918552823 0.87500000000000 78.960 > 25 29 Se 0.76086051705267 0.71286081447177 0.12500000000000 78.960 > 29 30 Se 0.76086051705267 0.71286081447177 0.37500000000000 78.960 > 29 31 Se 0.76086051705267 0.71286081447177 0.62500000000000 78.960 > 29 32 Se 0.76086051705267 0.71286081447177 0.87500000000000 78.960 > 29 33 Se 0.53653912842687 0.34191249752782 0.00000000000000 78.960 > 33 34 Se 0.53653912842687 0.34191249752782 0.25000000000000 78.960 > 33 35 Se 0.53653912842687 0.34191249752782 0.50000000000000 78.960 > 33 36 Se 0.53653912842687 0.34191249752782 0.75000000000000 78.960 > 33 37 Se 0.46346087157313 0.65808750247218 0.00000000000000 78.960 > 37 38 Se 0.46346087157313 0.65808750247218 0.25000000000000 78.960 > 37 39 Se 0.46346087157313 0.65808750247218 0.50000000000000 78.960 > 37 40 Se 0.46346087157313 0.65808750247218 0.75000000000000 78.960 > 37 41 Se 0.77192421017380 0.00567238754950 0.00000000000000 78.960 > 41 42 Se 0.77192421017380 0.00567238754950 0.25000000000000 78.960 > 41 43 Se 0.77192421017380 0.00567238754950 0.50000000000000 78.960 > 41 44 Se 0.77192421017380 0.00567238754950 0.75000000000000 78.960 > 41 45 Se 0.22807578982620 0.99432761245050 0.00000000000000 78.960 > 45 46 Se 0.22807578982620 0.99432761245050 0.25000000000000 78.960 > 45 47 Se 0.22807578982620 0.99432761245050 0.50000000000000 78.960 > 45 48 Se 0.22807578982620 0.99432761245050 0.75000000000000 78.960 > 45 49 Se 0.27192421017380 0.49432761245050 0.00000000000000 78.960 > 49 50 Se 0.27192421017380 0.49432761245050 0.25000000000000 78.960 > 49 51 Se 0.27192421017380 0.49432761245050 0.50000000000000 78.960 > 49 52 Se 0.27192421017380 0.49432761245050 0.75000000000000 78.960 > 49 53 Se 0.72807578982620 0.50567238754950 0.00000000000000 78.960 > 53 54 Se 0.72807578982620 0.50567238754950 0.25000000000000 78.960 > 53 55 Se 0.72807578982620 0.50567238754950 0.50000000000000 78.960 > 53 56 Se 0.72807578982620 0.50567238754950 0.75000000000000 78.960 > 53 57 Se 0.96346087157313 0.84191249752782 0.00000000000000 78.960 > 57 58 Se 0.96346087157313 0.84191249752782 0.25000000000000 78.960 > 57 59 Se 0.96346087157313 0.84191249752782 0.50000000000000 78.960 > 57 60 Se 0.96346087157313 0.84191249752782 0.75000000000000 78.960 > 57 61 Se 0.03653912842687 0.15808750247218 0.00000000000000 78.960 > 61 62 Se 0.03653912842687 0.15808750247218 0.25000000000000 78.960 > 61 63 Se 0.03653912842687 0.15808750247218 0.50000000000000 78.960 > 61 64 Se 0.03653912842687 0.15808750247218 0.75000000000000 78.960 > 61 65 Pd 0.86890497066554 0.27985979244976 0.00000000000000 106.420 > 65 66 Pd 0.86890497066554 0.27985979244976 0.25000000000000 106.420 > 65 67 Pd 0.86890497066554 0.27985979244976 0.50000000000000 106.420 > 65 68 Pd 0.86890497066554 0.27985979244976 0.75000000000000 106.420 > 65 69 Pd 0.13109502933446 0.72014020755024 0.00000000000000 106.420 > 69 70 Pd 0.13109502933446 0.72014020755024 0.25000000000000 106.420 > 69 71 Pd 0.13109502933446 0.72014020755024 0.50000000000000 106.420 > 69 72 Pd 0.13109502933446 0.72014020755024 0.75000000000000 106.420 > 69 73 Pd 0.36890497066554 0.22014020755024 0.00000000000000 106.420 > 73 74 Pd 0.36890497066554 0.22014020755024 0.25000000000000 106.420 > 73 75 Pd 0.36890497066554 0.22014020755024 0.50000000000000 106.420 > 73 76 Pd 0.36890497066554 0.22014020755024 0.75000000000000 106.420 > 73 77 Pd 0.63109502933446 0.77985979244976 0.00000000000000 106.420 > 77 78 Pd 0.63109502933446 0.77985979244976 0.25000000000000 106.420 > 77 79 Pd 0.63109502933446 0.77985979244976 0.50000000000000 106.420 > 77 80 Pd 0.63109502933446 0.77985979244976 0.75000000000000 106.420 > 77 81 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 81 82 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 81 83 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 81 84 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 81 85 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 85 86 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 85 87 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 85 88 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 85 89 Ta 0.70685630381483 0.38021185244241 0.12500000000000 180.948 > 89 90 Ta 0.70685630381483 0.38021185244241 0.37500000000000 180.948 > 89 91 Ta 0.70685630381483 0.38021185244241 0.62500000000000 180.948 > 89 92 Ta 0.70685630381483 0.38021185244241 0.87500000000000 180.948 > 89 93 Ta 0.29314369618517 0.61978814755760 0.12500000000000 180.948 > 93 94 Ta 0.29314369618517 0.61978814755760 0.37500000000000 180.948 > 93 95 Ta 0.29314369618517 0.61978814755760 0.62500000000000 180.948 > 93 96 Ta 0.29314369618517 0.61978814755760 0.87500000000000 180.948 > 93 97 Ta 0.20685630381483 0.11978814755759 0.12500000000000 180.948 > 97 98 Ta 0.20685630381483 0.11978814755759 0.37500000000000 180.948 > 97 99 Ta 0.20685630381483 0.11978814755759 0.62500000000000 180.948 > 97 100 Ta 0.20685630381483 0.11978814755759 0.87500000000000 180.948 > 97 101 Ta 0.79314369618517 0.88021185244240 0.12500000000000 180.948 > 101 102 Ta 0.79314369618517 0.88021185244240 0.37500000000000 180.948 > 101 103 Ta 0.79314369618517 0.88021185244240 0.62500000000000 180.948 > 101 104 Ta 0.79314369618517 0.88021185244240 0.87500000000000 180.948 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.7171992 0.0000000 0.0000000 0.0000000 14.4876902 0.0000000 0.0000000 0.0000000 19.8684519 -------------------------- Born effective charges -------------------------- 1 Se -0.9526844 -0.1125049 0.0000000 0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 2 Se -0.9526844 -0.1125049 0.0000000 0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 3 Se -0.9526844 0.1125049 0.0000000 -0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 4 Se -0.9526844 0.1125049 0.0000000 -0.3138309 -0.1929151 0.0000000 0.0000000 0.0000000 -1.0623458 5 Se 0.4981135 0.3821437 0.0000000 0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 6 Se 0.4981135 0.3821437 0.0000000 0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 7 Se 0.4981135 -0.3821437 0.0000000 -0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 8 Se 0.4981135 -0.3821437 0.0000000 -0.2347950 -0.1548905 0.0000000 0.0000000 0.0000000 -1.2584192 9 Se 0.0660718 0.1228919 0.0000000 -0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 10 Se 0.0660718 0.1228919 0.0000000 -0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 11 Se -0.3533241 -0.0377719 0.0000000 -0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 12 Se -0.3533241 -0.0377719 0.0000000 -0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 13 Se -0.3533241 0.0377719 0.0000000 0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 14 Se -0.3533241 0.0377719 0.0000000 0.7419581 -0.6475619 0.0000000 0.0000000 0.0000000 -1.4823419 15 Se 0.0660718 -0.1228919 0.0000000 0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 16 Se 0.0660718 -0.1228919 0.0000000 0.4487596 -0.2969050 0.0000000 0.0000000 0.0000000 -0.8320787 17 Pd -0.8023331 0.0584288 0.0000000 0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 18 Pd -0.8023331 0.0584288 0.0000000 0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 19 Pd -0.8023331 -0.0584288 0.0000000 -0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 20 Pd -0.8023331 -0.0584288 0.0000000 -0.1623049 -0.6455212 0.0000000 0.0000000 0.0000000 0.6303216 21 Pd -1.7373939 -0.0702456 0.0000000 -0.5518412 -0.5855568 0.0000000 0.0000000 0.0000000 -1.6444446 22 Pd -1.7373939 0.0702456 0.0000000 0.5518412 -0.5855568 0.0000000 0.0000000 0.0000000 -1.6444446 23 Ta 2.4128533 -1.2592644 0.0000000 -1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 24 Ta 2.4128533 -1.2592644 0.0000000 -1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 25 Ta 2.4128533 1.2592644 0.0000000 1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 26 Ta 2.4128533 1.2592644 0.0000000 1.3256386 2.2305723 0.0000000 0.0000000 0.0000000 4.8270863 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 3 14 ] 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: 0.50, Number of G-points: 311, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.421 ( 0.000 0.000 0.000) 0.000 0.790 ( 0.000 0.000 0.000) 0.000 0.839 ( 0.000 0.000 0.000) 0.000 0.939 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.572 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.854 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.148 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.935 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 6.019 ( 0.000 0.000 0.000) 0.000 6.053 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.212 ( 0.000 0.000 0.000) 0.000 6.557 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 0.000) 0.000 6.764 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.857 ( 0.000 0.000 0.000) 0.000 6.945 ( 0.000 0.000 0.000) 0.000 7.163 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.352 ( 0.000 0.000 0.000) 0.000 7.366 ( 0.000 0.000 0.000) 0.000 7.378 ( 0.000 0.000 0.000) 0.000 7.381 ( 0.000 0.000 0.000) 0.000 7.394 ( 0.000 0.000 0.000) 0.000 7.395 ( 0.000 0.000 0.000) 0.000 7.518 ( 0.000 0.000 0.000) 0.000 7.583 ( 0.000 0.000 0.000) 0.000 7.597 ( 0.000 0.000 0.000) 0.000 7.694 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.891 ( 0.000 0.000 0.000) 0.000 7.913 ( 0.000 0.000 0.000) 0.000 7.937 ( 0.000 0.000 0.000) 0.000 8.252 ( 0.000 0.000 0.000) 0.000 8.254 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 11.794 0.000 0.000) 11.794 0.337 ( 19.464 0.000 0.000) 19.464 0.385 ( 20.278 0.000 0.000) 20.278 0.496 ( 7.165 0.000 0.000) 7.165 0.742 ( -4.948 0.000 0.000) 4.948 0.906 ( -3.651 0.000 0.000) 3.651 0.932 ( 8.669 0.000 0.000) 8.669 1.226 ( -3.410 0.000 0.000) 3.410 1.361 ( 5.902 0.000 0.000) 5.902 1.473 ( -16.711 0.000 0.000) 16.711 1.500 ( -9.791 0.000 0.000) 9.791 1.654 ( 0.105 0.000 0.000) 0.105 1.666 ( -0.206 0.000 0.000) 0.206 1.720 ( -3.170 0.000 0.000) 3.170 2.024 ( 10.374 0.000 0.000) 10.374 2.098 ( 0.425 0.000 0.000) 0.425 2.113 ( 2.542 0.000 0.000) 2.542 2.169 ( -1.023 0.000 0.000) 1.023 2.171 ( 2.143 0.000 0.000) 2.143 2.289 ( -1.084 0.000 0.000) 1.084 2.489 ( -1.167 0.000 0.000) 1.167 2.584 ( -3.577 0.000 0.000) 3.577 3.023 ( 3.372 0.000 0.000) 3.372 3.105 ( 1.100 0.000 0.000) 1.100 3.402 ( -1.546 0.000 0.000) 1.546 3.591 ( -6.266 0.000 0.000) 6.266 4.185 ( 5.978 0.000 0.000) 5.978 4.322 ( 4.158 0.000 0.000) 4.158 4.363 ( 0.580 0.000 0.000) 0.580 4.381 ( 0.172 0.000 0.000) 0.172 4.493 ( -0.274 0.000 0.000) 0.274 4.502 ( -0.526 0.000 0.000) 0.526 4.534 ( -3.160 0.000 0.000) 3.160 4.557 ( -1.951 0.000 0.000) 1.951 4.760 ( -0.289 0.000 0.000) 0.289 4.808 ( -1.607 0.000 0.000) 1.607 4.891 ( 1.178 0.000 0.000) 1.178 4.978 ( -0.718 0.000 0.000) 0.718 5.063 ( 0.868 0.000 0.000) 0.868 5.107 ( 0.840 0.000 0.000) 0.840 5.114 ( 0.041 0.000 0.000) 0.041 5.116 ( -0.532 0.000 0.000) 0.532 5.123 ( -0.139 0.000 0.000) 0.139 5.130 ( 0.217 0.000 0.000) 0.217 5.140 ( 0.154 0.000 0.000) 0.154 5.147 ( -0.047 0.000 0.000) 0.047 5.560 ( 0.055 0.000 0.000) 0.055 5.588 ( -0.612 0.000 0.000) 0.612 5.939 ( 0.475 0.000 0.000) 0.475 5.968 ( -0.217 0.000 0.000) 0.217 6.023 ( 0.381 0.000 0.000) 0.381 6.050 ( -0.255 0.000 0.000) 0.255 6.198 ( 0.034 0.000 0.000) 0.034 6.210 ( -0.240 0.000 0.000) 0.240 6.556 ( -0.104 0.000 0.000) 0.104 6.571 ( -0.435 0.000 0.000) 0.435 6.771 ( 0.741 0.000 0.000) 0.741 6.840 ( -0.395 0.000 0.000) 0.395 6.865 ( 0.827 0.000 0.000) 0.827 6.931 ( -1.391 0.000 0.000) 1.391 7.180 ( 1.683 0.000 0.000) 1.683 7.279 ( -0.207 0.000 0.000) 0.207 7.368 ( 0.190 0.000 0.000) 0.190 7.377 ( -0.060 0.000 0.000) 0.060 7.381 ( -1.097 0.000 0.000) 1.097 7.381 ( 0.081 0.000 0.000) 0.081 7.391 ( -0.369 0.000 0.000) 0.369 7.393 ( -0.195 0.000 0.000) 0.195 7.530 ( 0.952 0.000 0.000) 0.952 7.583 ( -0.112 0.000 0.000) 0.112 7.616 ( 1.761 0.000 0.000) 1.761 7.686 ( -0.747 0.000 0.000) 0.747 7.834 ( 0.885 0.000 0.000) 0.885 7.891 ( -0.546 0.000 0.000) 0.546 7.909 ( -0.330 0.000 0.000) 0.330 7.928 ( -0.866 0.000 0.000) 0.866 8.253 ( 0.026 0.000 0.000) 0.026 8.254 ( -0.026 0.000 0.000) 0.026 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 10.626 0.000 0.000) 10.626 0.614 ( -8.445 0.000 0.000) 8.445 0.653 ( 8.825 0.000 0.000) 8.825 0.707 ( 18.724 0.000 0.000) 18.724 0.744 ( 17.070 0.000 0.000) 17.070 0.804 ( -7.054 0.000 0.000) 7.054 1.090 ( -11.283 0.000 0.000) 11.283 1.099 ( 3.378 0.000 0.000) 3.378 1.167 ( -10.315 0.000 0.000) 10.315 1.298 ( -10.077 0.000 0.000) 10.077 1.496 ( 7.790 0.000 0.000) 7.790 1.631 ( -6.310 0.000 0.000) 6.310 1.657 ( 0.201 0.000 0.000) 0.201 1.661 ( -0.257 0.000 0.000) 0.257 2.115 ( 1.350 0.000 0.000) 1.350 2.144 ( -1.579 0.000 0.000) 1.579 2.155 ( 3.245 0.000 0.000) 3.245 2.159 ( 1.873 0.000 0.000) 1.873 2.217 ( 2.532 0.000 0.000) 2.532 2.260 ( -2.021 0.000 0.000) 2.021 2.478 ( 0.547 0.000 0.000) 0.547 2.516 ( -3.219 0.000 0.000) 3.219 3.094 ( 3.544 0.000 0.000) 3.544 3.126 ( 0.380 0.000 0.000) 0.380 3.385 ( 0.862 0.000 0.000) 0.862 3.460 ( -6.624 0.000 0.000) 6.624 4.319 ( 7.628 0.000 0.000) 7.628 4.376 ( 0.625 0.000 0.000) 0.625 4.383 ( -0.100 0.000 0.000) 0.100 4.412 ( 5.081 0.000 0.000) 5.081 4.449 ( -5.930 0.000 0.000) 5.930 4.489 ( -0.107 0.000 0.000) 0.107 4.492 ( -0.446 0.000 0.000) 0.446 4.500 ( -4.084 0.000 0.000) 4.084 4.759 ( 0.351 0.000 0.000) 0.351 4.776 ( -1.461 0.000 0.000) 1.461 4.921 ( 1.948 0.000 0.000) 1.948 4.956 ( -1.619 0.000 0.000) 1.619 5.083 ( 1.136 0.000 0.000) 1.136 5.102 ( -0.898 0.000 0.000) 0.898 5.116 ( 0.149 0.000 0.000) 0.149 5.120 ( -0.208 0.000 0.000) 0.208 5.123 ( 0.726 0.000 0.000) 0.726 5.132 ( -0.165 0.000 0.000) 0.165 5.143 ( 0.164 0.000 0.000) 0.164 5.146 ( -0.098 0.000 0.000) 0.098 5.564 ( 0.386 0.000 0.000) 0.386 5.574 ( -0.732 0.000 0.000) 0.732 5.950 ( 0.656 0.000 0.000) 0.656 5.962 ( -0.496 0.000 0.000) 0.496 6.032 ( 0.588 0.000 0.000) 0.588 6.043 ( -0.506 0.000 0.000) 0.506 6.200 ( 0.174 0.000 0.000) 0.174 6.204 ( -0.302 0.000 0.000) 0.302 6.556 ( 0.134 0.000 0.000) 0.134 6.562 ( -0.461 0.000 0.000) 0.461 6.792 ( 1.516 0.000 0.000) 1.516 6.822 ( -1.472 0.000 0.000) 1.472 6.884 ( 1.099 0.000 0.000) 1.099 6.905 ( -1.245 0.000 0.000) 1.245 7.220 ( 2.431 0.000 0.000) 2.431 7.261 ( -1.751 0.000 0.000) 1.751 7.370 ( 0.108 0.000 0.000) 0.108 7.372 ( 0.238 0.000 0.000) 0.238 7.376 ( -0.145 0.000 0.000) 0.145 7.380 ( -0.730 0.000 0.000) 0.730 7.384 ( 0.193 0.000 0.000) 0.193 7.388 ( -0.276 0.000 0.000) 0.276 7.553 ( 1.315 0.000 0.000) 1.315 7.574 ( -0.863 0.000 0.000) 0.863 7.650 ( 1.586 0.000 0.000) 1.586 7.672 ( -0.816 0.000 0.000) 0.816 7.852 ( 1.078 0.000 0.000) 1.078 7.874 ( -1.170 0.000 0.000) 1.170 7.905 ( 0.057 0.000 0.000) 0.057 7.912 ( -0.665 0.000 0.000) 0.665 8.253 ( 0.022 0.000 0.000) 0.022 8.254 ( -0.025 0.000 0.000) 0.025 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.196 ( 0.000 8.479 0.000) 8.479 0.357 ( 0.000 -5.567 0.000) 5.567 0.371 ( 0.000 14.440 0.000) 14.440 0.498 ( 0.000 10.556 0.000) 10.556 0.829 ( 0.000 3.190 0.000) 3.190 0.834 ( 0.000 4.940 0.000) 4.940 0.904 ( 0.000 -2.962 0.000) 2.962 1.090 ( 0.000 -10.834 0.000) 10.834 1.360 ( 0.000 1.258 0.000) 1.258 1.434 ( 0.000 -7.050 0.000) 7.050 1.656 ( 0.000 0.296 0.000) 0.296 1.664 ( 0.000 -0.316 0.000) 0.316 1.719 ( 0.000 1.060 0.000) 1.060 1.759 ( 0.000 -2.830 0.000) 2.830 2.006 ( 0.000 12.425 0.000) 12.425 2.107 ( 0.000 1.013 0.000) 1.013 2.124 ( 0.000 2.068 0.000) 2.068 2.134 ( 0.000 -1.147 0.000) 1.147 2.213 ( 0.000 2.658 0.000) 2.658 2.273 ( 0.000 -2.278 0.000) 2.278 2.415 ( 0.000 -5.311 0.000) 5.311 2.458 ( 0.000 -9.927 0.000) 9.927 3.061 ( 0.000 4.829 0.000) 4.829 3.123 ( 0.000 0.789 0.000) 0.789 3.469 ( 0.000 5.378 0.000) 5.378 3.612 ( 0.000 -5.752 0.000) 5.752 4.195 ( 0.000 2.259 0.000) 2.259 4.251 ( 0.000 -2.291 0.000) 2.291 4.362 ( 0.000 0.424 0.000) 0.424 4.373 ( 0.000 -0.472 0.000) 0.472 4.499 ( 0.000 0.240 0.000) 0.240 4.505 ( 0.000 -0.231 0.000) 0.231 4.553 ( 0.000 -0.083 0.000) 0.083 4.563 ( 0.000 -0.692 0.000) 0.692 4.785 ( 0.000 1.307 0.000) 1.307 4.812 ( 0.000 -1.059 0.000) 1.059 4.891 ( 0.000 3.049 0.000) 3.049 4.958 ( 0.000 -2.446 0.000) 2.446 5.066 ( 0.000 0.894 0.000) 0.894 5.087 ( 0.000 -0.823 0.000) 0.823 5.119 ( 0.000 0.435 0.000) 0.435 5.125 ( 0.000 0.212 0.000) 0.212 5.129 ( 0.000 -0.145 0.000) 0.145 5.131 ( 0.000 -0.569 0.000) 0.569 5.132 ( 0.000 0.561 0.000) 0.561 5.143 ( 0.000 -0.402 0.000) 0.402 5.571 ( 0.000 0.840 0.000) 0.840 5.588 ( 0.000 -0.574 0.000) 0.574 5.944 ( 0.000 0.737 0.000) 0.737 5.961 ( 0.000 -0.725 0.000) 0.725 6.025 ( 0.000 0.569 0.000) 0.569 6.042 ( 0.000 -0.804 0.000) 0.804 6.201 ( 0.000 0.295 0.000) 0.295 6.209 ( 0.000 -0.299 0.000) 0.299 6.568 ( 0.000 0.621 0.000) 0.621 6.580 ( 0.000 -0.370 0.000) 0.370 6.779 ( 0.000 1.318 0.000) 1.318 6.817 ( 0.000 -1.841 0.000) 1.841 6.884 ( 0.000 1.639 0.000) 1.639 6.924 ( 0.000 -1.683 0.000) 1.683 7.194 ( 0.000 2.474 0.000) 2.474 7.252 ( 0.000 -2.281 0.000) 2.281 7.365 ( 0.000 1.119 0.000) 1.119 7.369 ( 0.000 0.267 0.000) 0.267 7.375 ( 0.000 -0.255 0.000) 0.255 7.384 ( 0.000 0.301 0.000) 0.301 7.391 ( 0.000 -0.310 0.000) 0.310 7.395 ( 0.000 -1.396 0.000) 1.396 7.537 ( 0.000 1.580 0.000) 1.580 7.572 ( 0.000 -1.168 0.000) 1.168 7.626 ( 0.000 2.181 0.000) 2.181 7.673 ( 0.000 -1.780 0.000) 1.780 7.822 ( 0.000 0.296 0.000) 0.296 7.849 ( 0.000 -2.030 0.000) 2.030 7.943 ( 0.000 1.065 0.000) 1.065 7.948 ( 0.000 0.524 0.000) 0.524 8.251 ( 0.000 -0.044 0.000) 0.044 8.252 ( 0.000 -0.118 0.000) 0.118 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 9.004 5.814 0.000) 10.718 0.395 ( 6.175 14.625 0.000) 15.875 0.432 ( 7.005 -5.187 0.000) 8.716 0.643 ( 12.001 1.442 0.000) 12.087 0.789 ( -4.154 3.581 0.000) 5.485 0.869 ( -3.723 -3.095 0.000) 4.841 0.917 ( 6.665 2.336 0.000) 7.063 1.060 ( -2.910 -7.649 0.000) 8.184 1.342 ( -7.709 -2.468 0.000) 8.095 1.375 ( 0.095 -2.521 0.000) 2.522 1.656 ( -0.004 0.215 0.000) 0.215 1.662 ( -0.157 -0.271 0.000) 0.313 1.675 ( -2.260 7.733 0.000) 8.056 1.816 ( 2.059 -0.734 0.000) 2.185 1.947 ( -2.743 4.376 0.000) 5.165 2.114 ( 0.825 1.385 0.000) 1.612 2.134 ( -1.519 -4.261 0.000) 4.523 2.148 ( 1.294 -1.428 0.000) 1.927 2.206 ( -0.615 2.525 0.000) 2.599 2.263 ( -0.987 -2.203 0.000) 2.414 2.418 ( 2.341 -1.297 0.000) 2.676 2.500 ( 2.514 -5.828 0.000) 6.348 3.076 ( 1.454 3.706 0.000) 3.981 3.129 ( 0.199 -0.069 0.000) 0.210 3.446 ( -2.148 4.334 0.000) 4.837 3.552 ( -5.211 -3.899 0.000) 6.508 4.230 ( 4.266 2.881 0.000) 5.148 4.293 ( 4.003 -2.490 0.000) 4.715 4.367 ( 0.495 0.354 0.000) 0.608 4.376 ( 0.293 -0.383 0.000) 0.483 4.495 ( -0.360 0.177 0.000) 0.401 4.500 ( -0.484 -0.192 0.000) 0.520 4.530 ( -2.557 -0.007 0.000) 2.557 4.540 ( -2.163 -0.812 0.000) 2.311 4.777 ( -1.058 0.868 0.000) 1.369 4.796 ( -1.421 -0.905 0.000) 1.684 4.908 ( 1.454 2.125 0.000) 2.575 4.959 ( 0.042 -1.798 0.000) 1.799 5.076 ( 0.923 0.975 0.000) 1.343 5.097 ( 0.950 -0.827 0.000) 1.259 5.120 ( 0.101 0.477 0.000) 0.487 5.121 ( -0.393 0.372 0.000) 0.541 5.129 ( -0.041 -0.236 0.000) 0.240 5.130 ( -0.139 0.514 0.000) 0.532 5.133 ( 0.157 -0.526 0.000) 0.549 5.143 ( -0.093 -0.430 0.000) 0.440 5.567 ( -0.287 0.613 0.000) 0.676 5.582 ( -0.604 -0.540 0.000) 0.810 5.947 ( 0.310 0.606 0.000) 0.680 5.961 ( -0.035 -0.584 0.000) 0.585 6.028 ( 0.227 0.447 0.000) 0.501 6.041 ( -0.088 -0.675 0.000) 0.681 6.201 ( -0.045 0.235 0.000) 0.240 6.207 ( -0.182 -0.252 0.000) 0.311 6.566 ( -0.254 0.543 0.000) 0.599 6.573 ( -0.536 -0.051 0.000) 0.538 6.786 ( 0.759 1.265 0.000) 1.476 6.819 ( 0.259 -1.502 0.000) 1.524 6.882 ( -0.023 1.307 0.000) 1.308 6.915 ( -0.875 -1.349 0.000) 1.608 7.205 ( 0.993 2.017 0.000) 2.249 7.254 ( 0.079 -2.032 0.000) 2.034 7.370 ( 0.139 0.227 0.000) 0.266 7.373 ( 0.265 0.289 0.000) 0.392 7.376 ( 0.032 -0.204 0.000) 0.207 7.384 ( -0.017 0.245 0.000) 0.246 7.387 ( -0.552 -0.662 0.000) 0.861 7.390 ( -0.139 -0.266 0.000) 0.300 7.546 ( 0.775 1.261 0.000) 1.480 7.573 ( 0.088 -0.934 0.000) 0.938 7.634 ( 0.721 1.451 0.000) 1.620 7.669 ( -0.429 -1.432 0.000) 1.495 7.831 ( 1.006 0.348 0.000) 1.064 7.857 ( 0.810 -1.776 0.000) 1.951 7.931 ( -1.304 0.978 0.000) 1.629 7.938 ( -1.028 0.328 0.000) 1.079 8.252 ( 0.050 -0.030 0.000) 0.059 8.253 ( 0.027 -0.084 0.000) 0.088 ======================= Grid point 7 (6/48) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 8.952 3.429 0.000) 9.586 0.561 ( 3.891 -3.667 0.000) 5.347 0.593 ( 13.124 2.047 0.000) 13.282 0.700 ( -2.880 3.174 0.000) 4.286 0.771 ( -6.367 -2.779 0.000) 6.947 0.806 ( -4.593 -14.691 0.000) 15.392 0.953 ( 7.141 8.077 0.000) 10.781 1.105 ( 1.804 -5.682 0.000) 5.961 1.199 ( -2.994 6.246 0.000) 6.926 1.313 ( -7.073 -2.370 0.000) 7.459 1.657 ( 0.067 0.033 0.000) 0.075 1.659 ( -0.163 -0.147 0.000) 0.220 1.684 ( 3.574 12.960 0.000) 13.444 1.773 ( -4.939 10.850 0.000) 11.921 1.977 ( 4.218 -10.749 0.000) 11.547 2.065 ( -4.845 -10.751 0.000) 11.792 2.137 ( 1.462 1.693 0.000) 2.237 2.160 ( -0.639 0.549 0.000) 0.842 2.207 ( 1.188 -0.084 0.000) 1.191 2.237 ( -1.699 -1.829 0.000) 2.496 2.485 ( 3.541 1.803 0.000) 3.974 2.523 ( -0.307 -0.856 0.000) 0.909 3.107 ( 1.559 1.018 0.000) 1.862 3.126 ( -0.523 -0.432 0.000) 0.678 3.417 ( -0.175 2.353 0.000) 2.359 3.456 ( -4.254 -0.784 0.000) 4.326 4.335 ( 6.081 1.395 0.000) 6.239 4.377 ( 3.755 -2.130 0.000) 4.317 4.378 ( 0.627 0.035 0.000) 0.628 4.381 ( 0.096 -0.141 0.000) 0.170 4.464 ( -3.856 0.844 0.000) 3.947 4.484 ( -3.714 -1.029 0.000) 3.853 4.489 ( -0.209 0.034 0.000) 0.212 4.490 ( -0.380 -0.097 0.000) 0.392 4.760 ( -0.376 0.135 0.000) 0.399 4.768 ( -1.229 -0.579 0.000) 1.359 4.936 ( 1.362 1.106 0.000) 1.754 4.955 ( -0.576 -0.381 0.000) 0.691 5.095 ( 1.006 0.922 0.000) 1.365 5.111 ( -0.605 0.480 0.000) 0.772 5.115 ( 0.735 -0.518 0.000) 0.899 5.123 ( 0.200 0.544 0.000) 0.579 5.126 ( -0.310 -0.509 0.000) 0.596 5.127 ( -0.224 0.562 0.000) 0.605 5.136 ( 0.215 -0.555 0.000) 0.595 5.140 ( -0.174 -0.500 0.000) 0.529 5.564 ( 0.012 0.099 0.000) 0.100 5.570 ( -0.563 -0.352 0.000) 0.663 5.954 ( 0.374 0.249 0.000) 0.449 5.959 ( -0.202 -0.210 0.000) 0.291 6.033 ( 0.320 0.111 0.000) 0.339 6.038 ( -0.235 -0.328 0.000) 0.404 6.201 ( 0.048 0.076 0.000) 0.090 6.203 ( -0.191 -0.115 0.000) 0.223 6.561 ( -0.099 0.319 0.000) 0.334 6.564 ( -0.374 0.086 0.000) 0.384 6.805 ( 1.095 0.903 0.000) 1.419 6.820 ( -0.379 -0.336 0.000) 0.506 6.885 ( 0.372 0.241 0.000) 0.443 6.897 ( -0.866 -0.656 0.000) 1.086 7.227 ( 1.328 0.707 0.000) 1.505 7.248 ( -0.751 -1.003 0.000) 1.253 7.373 ( 0.065 0.291 0.000) 0.298 7.374 ( 0.171 0.127 0.000) 0.213 7.376 ( -0.057 -0.034 0.000) 0.066 7.379 ( -0.430 -0.147 0.000) 0.454 7.384 ( 0.082 0.053 0.000) 0.098 7.387 ( -0.188 -0.145 0.000) 0.237 7.561 ( 0.791 0.625 0.000) 1.008 7.572 ( -0.291 -0.248 0.000) 0.382 7.648 ( 0.726 0.068 0.000) 0.729 7.660 ( -0.549 -0.845 0.000) 1.008 7.857 ( 1.673 0.630 0.000) 1.788 7.875 ( 0.740 -0.615 0.000) 0.962 7.902 ( -1.277 0.456 0.000) 1.356 7.913 ( -1.503 -0.259 0.000) 1.526 8.253 ( 0.034 -0.012 0.000) 0.036 8.253 ( 0.012 -0.029 0.000) 0.031 ======================= Grid point 15 (7/48) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 0.000 0.000 15.634) 15.634 0.272 ( 0.000 0.000 15.240) 15.240 0.721 ( 0.000 0.000 31.111) 31.111 0.865 ( 0.000 0.000 31.764) 31.764 0.897 ( 0.000 0.000 9.286) 9.286 1.100 ( 0.000 0.000 25.357) 25.357 1.135 ( 0.000 0.000 13.756) 13.756 1.269 ( 0.000 0.000 4.523) 4.523 1.317 ( 0.000 0.000 2.371) 2.371 1.538 ( 0.000 0.000 -4.155) 4.155 1.671 ( 0.000 0.000 -2.081) 2.081 1.694 ( 0.000 0.000 3.074) 3.074 1.769 ( 0.000 0.000 2.336) 2.336 1.797 ( 0.000 0.000 -0.128) 0.128 1.820 ( 0.000 0.000 4.311) 4.311 2.031 ( 0.000 0.000 0.337) 0.337 2.265 ( 0.000 0.000 9.557) 9.557 2.312 ( 0.000 0.000 13.881) 13.881 2.339 ( 0.000 0.000 14.276) 14.276 2.497 ( 0.000 0.000 2.992) 2.992 2.535 ( 0.000 0.000 10.541) 10.541 2.662 ( 0.000 0.000 4.867) 4.867 2.973 ( 0.000 0.000 -1.423) 1.423 3.049 ( 0.000 0.000 -1.494) 1.494 3.389 ( 0.000 0.000 -2.694) 2.694 3.614 ( 0.000 0.000 -4.035) 4.035 4.122 ( 0.000 0.000 -0.063) 0.063 4.253 ( 0.000 0.000 -2.318) 2.318 4.434 ( 0.000 0.000 6.904) 6.904 4.450 ( 0.000 0.000 6.632) 6.632 4.518 ( 0.000 0.000 -1.219) 1.219 4.527 ( 0.000 0.000 -2.813) 2.813 4.577 ( 0.000 0.000 3.109) 3.109 4.578 ( 0.000 0.000 6.552) 6.552 4.721 ( 0.000 0.000 -3.313) 3.313 4.785 ( 0.000 0.000 -2.664) 2.664 4.810 ( 0.000 0.000 -3.261) 3.261 4.893 ( 0.000 0.000 -5.315) 5.315 5.036 ( 0.000 0.000 -1.545) 1.545 5.072 ( 0.000 0.000 -1.799) 1.799 5.103 ( 0.000 0.000 -1.603) 1.603 5.105 ( 0.000 0.000 -1.322) 1.322 5.226 ( 0.000 0.000 8.977) 8.977 5.249 ( 0.000 0.000 8.479) 8.479 5.257 ( 0.000 0.000 9.784) 9.784 5.284 ( 0.000 0.000 11.289) 11.289 5.556 ( 0.000 0.000 -0.178) 0.178 5.590 ( 0.000 0.000 -0.175) 0.175 5.925 ( 0.000 0.000 -1.101) 1.101 5.961 ( 0.000 0.000 -1.153) 1.153 5.999 ( 0.000 0.000 -1.938) 1.938 6.031 ( 0.000 0.000 -2.121) 2.121 6.203 ( 0.000 0.000 -1.097) 1.097 6.340 ( 0.000 0.000 -3.770) 3.770 6.531 ( 0.000 0.000 -2.729) 2.729 6.533 ( 0.000 0.000 -2.698) 2.698 6.746 ( 0.000 0.000 -1.863) 1.863 6.819 ( 0.000 0.000 -2.379) 2.379 6.861 ( 0.000 0.000 0.490) 0.490 6.953 ( 0.000 0.000 0.922) 0.922 7.125 ( 0.000 0.000 -3.383) 3.383 7.223 ( 0.000 0.000 -4.834) 4.834 7.259 ( 0.000 0.000 -5.656) 5.656 7.294 ( 0.000 0.000 -4.800) 4.800 7.393 ( 0.000 0.000 1.005) 1.005 7.440 ( 0.000 0.000 1.977) 1.977 7.442 ( 0.000 0.000 2.393) 2.393 7.449 ( 0.000 0.000 3.547) 3.547 7.494 ( 0.000 0.000 -2.150) 2.150 7.559 ( 0.000 0.000 -2.194) 2.194 7.597 ( 0.000 0.000 0.052) 0.052 7.682 ( 0.000 0.000 -1.240) 1.240 7.798 ( 0.000 0.000 -2.499) 2.499 7.867 ( 0.000 0.000 -4.319) 4.319 7.871 ( 0.000 0.000 -2.032) 2.032 7.890 ( 0.000 0.000 -4.471) 4.471 8.230 ( 0.000 0.000 -2.232) 2.232 8.231 ( 0.000 0.000 -1.989) 1.989 ======================= Grid point 16 (8/48) ======================= q-point: ( 0.20 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 12.517 0.000 9.246) 15.561 0.454 ( 16.827 0.000 8.316) 18.769 0.758 ( 3.881 0.000 29.865) 30.116 0.896 ( 4.262 0.000 27.811) 28.136 0.985 ( 7.391 0.000 9.461) 12.006 1.048 ( -4.872 0.000 22.700) 23.217 1.109 ( -3.372 0.000 15.152) 15.523 1.249 ( -2.372 0.000 5.996) 6.449 1.379 ( 5.686 0.000 2.188) 6.092 1.462 ( -7.463 0.000 -1.815) 7.681 1.464 ( -14.830 0.000 0.900) 14.858 1.690 ( -0.520 0.000 2.945) 2.991 1.729 ( -2.902 0.000 3.048) 4.209 1.744 ( -2.754 0.000 2.665) 3.832 2.005 ( 9.379 0.000 0.290) 9.383 2.055 ( 2.304 0.000 -0.398) 2.338 2.263 ( 0.117 0.000 11.366) 11.367 2.327 ( 1.441 0.000 11.475) 11.565 2.328 ( -1.103 0.000 13.981) 14.024 2.467 ( -2.771 0.000 8.550) 8.988 2.516 ( -0.696 0.000 7.521) 7.553 2.633 ( -2.765 0.000 5.872) 6.491 3.006 ( 3.190 0.000 -1.589) 3.564 3.073 ( 1.887 0.000 -2.179) 2.882 3.374 ( -1.346 0.000 -2.542) 2.877 3.555 ( -5.764 0.000 -3.468) 6.727 4.175 ( 5.267 0.000 -0.768) 5.323 4.291 ( 3.685 0.000 -2.738) 4.591 4.438 ( 0.235 0.000 6.345) 6.349 4.453 ( 0.208 0.000 6.615) 6.618 4.492 ( -2.624 0.000 -1.744) 3.151 4.509 ( -1.987 0.000 -3.312) 3.863 4.569 ( -0.475 0.000 4.590) 4.614 4.574 ( -0.424 0.000 6.592) 6.605 4.716 ( -0.353 0.000 -3.354) 3.373 4.766 ( -1.769 0.000 -2.780) 3.295 4.833 ( 1.810 0.000 -3.722) 4.139 4.894 ( -0.075 0.000 -5.017) 5.017 5.043 ( 0.763 0.000 -1.574) 1.750 5.080 ( 0.689 0.000 -1.738) 1.870 5.096 ( -0.589 0.000 -1.465) 1.579 5.106 ( -0.022 0.000 -1.445) 1.445 5.232 ( 0.662 0.000 9.244) 9.268 5.251 ( 0.173 0.000 8.648) 8.649 5.259 ( 0.131 0.000 9.719) 9.720 5.280 ( -0.364 0.000 11.132) 11.138 5.555 ( -0.048 0.000 -0.304) 0.307 5.583 ( -0.683 0.000 -0.258) 0.730 5.929 ( 0.491 0.000 -1.157) 1.257 5.963 ( 0.006 0.000 -1.140) 1.140 6.003 ( 0.393 0.000 -1.912) 1.952 6.028 ( -0.304 0.000 -2.139) 2.160 6.201 ( -0.169 0.000 -1.044) 1.058 6.264 ( -4.579 0.000 0.725) 4.636 6.530 ( -0.052 0.000 -2.682) 2.683 6.540 ( 0.073 0.000 -2.976) 2.977 6.754 ( 0.833 0.000 -1.797) 1.981 6.814 ( -0.451 0.000 -2.422) 2.464 6.867 ( 0.622 0.000 0.333) 0.706 6.938 ( -1.461 0.000 0.808) 1.669 7.140 ( 1.429 0.000 -3.568) 3.843 7.221 ( -0.378 0.000 -4.965) 4.979 7.265 ( 0.479 0.000 -5.733) 5.753 7.293 ( -0.143 0.000 -4.890) 4.892 7.392 ( -0.097 0.000 1.051) 1.055 7.412 ( -1.198 0.000 2.023) 2.351 7.447 ( 0.503 0.000 2.782) 2.827 7.466 ( 0.349 0.000 2.875) 2.897 7.511 ( 1.212 0.000 -1.554) 1.971 7.559 ( -0.087 0.000 -2.232) 2.234 7.609 ( 1.323 0.000 -0.465) 1.402 7.671 ( -0.864 0.000 -1.362) 1.613 7.808 ( 0.879 0.000 -2.459) 2.612 7.864 ( -0.237 0.000 -4.256) 4.263 7.864 ( -0.790 0.000 -2.645) 2.761 7.884 ( -0.566 0.000 -3.995) 4.035 8.230 ( -0.007 0.000 -2.221) 2.221 8.231 ( -0.016 0.000 -2.024) 2.024 ======================= Grid point 17 (9/48) ======================= q-point: ( 0.40 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 14.388 0.000 5.691) 15.473 0.767 ( 13.296 0.000 5.195) 14.275 0.858 ( 6.593 0.000 25.551) 26.388 0.941 ( -4.598 0.000 18.457) 19.021 1.005 ( -7.040 0.000 14.087) 15.748 1.012 ( 7.394 0.000 26.090) 27.117 1.124 ( 0.493 0.000 3.723) 3.756 1.164 ( -6.946 0.000 14.297) 15.895 1.172 ( -8.442 0.000 1.608) 8.594 1.299 ( -8.852 0.000 1.384) 8.959 1.519 ( 7.763 0.000 3.016) 8.328 1.650 ( -5.507 0.000 2.733) 6.148 1.693 ( -0.799 0.000 2.918) 3.026 1.695 ( -0.834 0.000 3.037) 3.149 2.103 ( 2.292 0.000 -0.905) 2.465 2.113 ( 2.070 0.000 -0.785) 2.214 2.275 ( 1.147 0.000 12.850) 12.901 2.302 ( -1.562 0.000 13.503) 13.593 2.363 ( 2.401 0.000 9.191) 9.500 2.414 ( -2.898 0.000 8.836) 9.299 2.525 ( 1.822 0.000 7.739) 7.951 2.575 ( -3.138 0.000 7.391) 8.029 3.073 ( 3.311 0.000 -1.955) 3.845 3.102 ( 0.545 0.000 -2.169) 2.236 3.361 ( 0.969 0.000 -2.231) 2.432 3.433 ( -6.230 0.000 -2.550) 6.731 4.294 ( 6.820 0.000 -2.015) 7.111 4.372 ( 4.579 0.000 -3.407) 5.708 4.408 ( -4.808 0.000 -2.072) 5.236 4.447 ( -2.248 0.000 0.242) 2.260 4.456 ( 0.083 0.000 6.607) 6.607 4.461 ( -1.711 0.000 2.147) 2.746 4.564 ( -0.110 0.000 5.965) 5.966 4.566 ( -0.329 0.000 6.554) 6.562 4.714 ( 0.310 0.000 -3.338) 3.352 4.732 ( -1.559 0.000 -3.098) 3.468 4.865 ( 1.498 0.000 -3.820) 4.103 4.887 ( -0.762 0.000 -4.365) 4.431 5.062 ( 1.108 0.000 -1.566) 1.918 5.082 ( -0.955 0.000 -1.492) 1.771 5.093 ( 0.664 0.000 -1.560) 1.696 5.103 ( -0.352 0.000 -1.455) 1.497 5.247 ( 0.805 0.000 9.559) 9.593 5.254 ( 0.049 0.000 9.033) 9.033 5.262 ( 0.178 0.000 9.822) 9.824 5.270 ( -0.660 0.000 10.667) 10.687 5.557 ( 0.337 0.000 -0.482) 0.588 5.568 ( -0.795 0.000 -0.435) 0.906 5.942 ( 0.830 0.000 -1.137) 1.407 5.957 ( -0.671 0.000 -1.006) 1.209 6.012 ( 0.523 0.000 -1.957) 2.026 6.021 ( -0.426 0.000 -2.112) 2.154 6.199 ( 0.105 0.000 -0.765) 0.772 6.211 ( -1.417 0.000 0.116) 1.422 6.530 ( 0.144 0.000 -2.625) 2.629 6.536 ( -0.351 0.000 -2.690) 2.712 6.775 ( 1.393 0.000 -1.845) 2.312 6.800 ( -1.106 0.000 -2.259) 2.515 6.883 ( 1.104 0.000 0.204) 1.122 6.908 ( -1.569 0.000 0.510) 1.650 7.172 ( 1.901 0.000 -4.128) 4.544 7.204 ( -1.392 0.000 -4.806) 5.003 7.276 ( 0.698 0.000 -5.317) 5.362 7.287 ( -0.445 0.000 -5.088) 5.108 7.391 ( 0.075 0.000 1.247) 1.249 7.396 ( -0.533 0.000 1.507) 1.599 7.457 ( 0.511 0.000 3.508) 3.545 7.465 ( -0.302 0.000 3.692) 3.705 7.534 ( 1.175 0.000 -1.838) 2.182 7.552 ( -0.732 0.000 -2.167) 2.287 7.637 ( 1.340 0.000 -1.163) 1.774 7.656 ( -0.809 0.000 -1.460) 1.669 7.825 ( 0.883 0.000 -2.700) 2.841 7.844 ( -1.204 0.000 -3.098) 3.323 7.863 ( 0.274 0.000 -3.935) 3.944 7.872 ( -0.616 0.000 -3.569) 3.622 8.230 ( 0.016 0.000 -2.175) 2.175 8.230 ( -0.032 0.000 -2.100) 2.100 ======================= Grid point 20 (10/48) ======================= q-point: ( 0.00 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 11.007 8.288) 13.779 0.520 ( 0.000 10.856 7.546) 13.221 0.729 ( 0.000 -0.738 21.633) 21.646 0.805 ( 0.000 -4.940 28.520) 28.944 0.901 ( 0.000 4.838 15.121) 15.876 1.080 ( 0.000 -6.370 10.417) 12.210 1.125 ( 0.000 1.763 22.954) 23.022 1.176 ( 0.000 -3.551 14.019) 14.461 1.368 ( 0.000 1.060 1.835) 2.120 1.424 ( 0.000 -5.246 0.022) 5.246 1.688 ( 0.000 0.093 2.257) 2.259 1.704 ( 0.000 -0.048 1.571) 1.572 1.728 ( 0.000 0.078 2.230) 2.232 1.767 ( 0.000 -2.101 1.901) 2.833 1.970 ( 0.000 8.483 -0.285) 8.488 2.058 ( 0.000 0.786 -0.388) 0.877 2.278 ( 0.000 1.737 8.663) 8.835 2.318 ( 0.000 0.317 13.868) 13.872 2.369 ( 0.000 2.297 13.100) 13.300 2.418 ( 0.000 -4.754 2.281) 5.273 2.468 ( 0.000 -3.546 14.352) 14.783 2.513 ( 0.000 -8.675 7.449) 11.434 3.045 ( 0.000 4.710 -1.531) 4.953 3.105 ( 0.000 0.713 -1.674) 1.820 3.438 ( 0.000 5.040 -2.860) 5.794 3.565 ( 0.000 -4.757 -3.968) 6.195 4.163 ( 0.000 2.862 -1.697) 3.327 4.225 ( 0.000 -2.358 -2.236) 3.250 4.435 ( 0.000 0.187 6.481) 6.484 4.443 ( 0.000 -0.475 6.309) 6.327 4.520 ( 0.000 0.062 -1.512) 1.513 4.521 ( 0.000 -0.194 -2.270) 2.279 4.575 ( 0.000 -0.113 4.457) 4.458 4.576 ( 0.000 -0.174 6.111) 6.114 4.741 ( 0.000 1.325 -3.357) 3.610 4.769 ( 0.000 -1.192 -2.948) 3.180 4.838 ( 0.000 2.215 -3.679) 4.294 4.881 ( 0.000 -1.299 -4.777) 4.950 5.043 ( 0.000 0.653 -1.688) 1.810 5.061 ( 0.000 -0.835 -1.818) 2.001 5.106 ( 0.000 0.140 -1.566) 1.573 5.107 ( 0.000 0.093 -1.388) 1.391 5.226 ( 0.000 0.177 8.813) 8.815 5.236 ( 0.000 -0.639 8.575) 8.599 5.270 ( 0.000 0.588 10.222) 10.239 5.280 ( 0.000 -0.318 11.027) 11.031 5.567 ( 0.000 0.825 -0.183) 0.845 5.584 ( 0.000 -0.569 -0.181) 0.597 5.937 ( 0.000 0.883 -1.106) 1.415 5.955 ( 0.000 -0.591 -1.068) 1.221 6.005 ( 0.000 0.572 -1.905) 1.989 6.021 ( 0.000 -0.749 -1.995) 2.131 6.209 ( 0.000 0.779 -0.558) 0.958 6.254 ( 0.000 -3.814 0.673) 3.873 6.538 ( 0.000 0.372 -2.911) 2.934 6.542 ( 0.000 0.204 -3.334) 3.340 6.761 ( 0.000 1.298 -1.881) 2.286 6.797 ( 0.000 -1.706 -2.107) 2.711 6.884 ( 0.000 1.801 0.314) 1.828 6.928 ( 0.000 -1.904 0.562) 1.985 7.155 ( 0.000 2.229 -3.516) 4.163 7.203 ( 0.000 -1.750 -4.341) 4.681 7.268 ( 0.000 0.733 -5.549) 5.597 7.286 ( 0.000 -0.705 -5.134) 5.182 7.392 ( 0.000 -0.019 1.052) 1.052 7.400 ( 0.000 -1.033 1.561) 1.872 7.457 ( 0.000 0.576 3.612) 3.658 7.466 ( 0.000 0.017 3.050) 3.050 7.514 ( 0.000 1.624 -2.190) 2.726 7.549 ( 0.000 -1.127 -2.101) 2.384 7.621 ( 0.000 1.931 -0.446) 1.981 7.663 ( 0.000 -1.580 -0.974) 1.856 7.790 ( 0.000 0.039 -3.106) 3.106 7.815 ( 0.000 -2.127 -3.316) 3.940 7.907 ( 0.000 0.848 -3.860) 3.952 7.908 ( 0.000 0.939 -3.317) 3.447 8.229 ( 0.000 -0.053 -2.162) 2.163 8.229 ( 0.000 -0.097 -2.040) 2.042 ======================= Grid point 21 (11/48) ======================= q-point: ( 0.20 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 4.762 11.479 7.912) 14.732 0.652 ( 10.522 4.052 7.645) 13.623 0.767 ( 3.626 -1.766 21.212) 21.592 0.831 ( 2.408 -5.514 25.373) 26.076 0.957 ( 4.390 3.340 11.946) 13.159 1.061 ( -2.380 -3.571 12.232) 12.962 1.101 ( -1.317 2.463 20.969) 21.154 1.156 ( -2.242 -3.449 16.994) 17.485 1.346 ( -7.228 -2.114 1.220) 7.629 1.374 ( -0.501 -2.523 0.615) 2.645 1.661 ( -2.884 7.120 0.535) 7.701 1.689 ( -0.489 0.233 2.607) 2.663 1.702 ( -0.392 0.334 2.513) 2.565 1.814 ( 1.832 -1.016 0.856) 2.264 1.942 ( -1.373 2.659 1.480) 3.339 2.070 ( -0.124 -3.075 -0.771) 3.173 2.280 ( 0.543 1.714 11.186) 11.330 2.328 ( 0.700 -1.003 12.263) 12.324 2.357 ( -1.170 2.248 12.870) 13.117 2.408 ( -0.940 -3.300 6.441) 7.298 2.472 ( 1.575 -0.933 10.882) 11.035 2.543 ( 2.121 -5.812 6.250) 8.794 3.058 ( 1.260 3.574 -1.719) 4.162 3.107 ( 0.035 0.249 -1.983) 1.999 3.416 ( -1.934 4.130 -2.681) 5.290 3.516 ( -4.567 -3.635 -3.325) 6.717 4.207 ( 4.376 2.409 -1.749) 5.292 4.264 ( 3.699 -2.314 -2.558) 5.058 4.438 ( 0.163 0.101 5.831) 5.834 4.445 ( 0.080 -0.465 5.789) 5.809 4.497 ( -2.222 0.277 -1.311) 2.595 4.503 ( -1.978 -0.306 -2.226) 2.993 4.569 ( -0.425 0.025 5.266) 5.284 4.572 ( -0.405 -0.178 6.220) 6.236 4.731 ( -0.961 0.961 -3.398) 3.660 4.753 ( -1.520 -1.006 -2.991) 3.503 4.853 ( 1.293 1.660 -3.823) 4.364 4.886 ( 0.351 -0.939 -4.574) 4.682 5.052 ( 0.838 0.711 -1.685) 2.012 5.070 ( 0.793 -0.782 -1.773) 2.093 5.101 ( -0.480 0.310 -1.476) 1.583 5.106 ( -0.198 -0.107 -1.457) 1.475 5.232 ( 0.505 0.090 8.938) 8.953 5.239 ( 0.324 -0.574 8.731) 8.755 5.271 ( 0.056 0.573 10.233) 10.249 5.279 ( -0.076 -0.179 10.960) 10.962 5.563 ( -0.383 0.612 -0.304) 0.783 5.577 ( -0.677 -0.546 -0.267) 0.910 5.939 ( 0.249 0.770 -1.094) 1.361 5.956 ( 0.056 -0.625 -1.003) 1.183 6.007 ( 0.165 0.411 -1.970) 2.019 6.020 ( -0.163 -0.625 -2.055) 2.154 6.205 ( -0.328 0.522 -0.607) 0.865 6.231 ( -1.781 -1.865 0.610) 2.650 6.537 ( -0.162 0.401 -2.888) 2.920 6.542 ( -0.146 0.018 -3.039) 3.043 6.767 ( 0.673 1.124 -1.954) 2.352 6.797 ( 0.044 -1.339 -2.237) 2.608 6.885 ( 0.081 1.449 0.408) 1.507 6.920 ( -0.813 -1.477 0.656) 1.809 7.162 ( 0.706 1.766 -3.787) 4.237 7.202 ( -0.121 -1.571 -4.483) 4.751 7.272 ( 0.319 0.587 -5.547) 5.587 7.286 ( -0.009 -0.577 -5.147) 5.180 7.392 ( 0.017 0.055 1.148) 1.150 7.398 ( -0.150 -0.630 1.501) 1.635 7.458 ( 0.141 0.595 3.444) 3.498 7.467 ( -0.004 -0.166 3.428) 3.432 7.523 ( 0.788 1.115 -2.130) 2.530 7.550 ( 0.018 -0.960 -2.211) 2.411 7.626 ( 0.514 1.353 -0.671) 1.595 7.658 ( -0.517 -1.216 -1.090) 1.713 7.800 ( 1.040 0.094 -3.040) 3.215 7.823 ( 0.827 -1.804 -3.344) 3.888 7.893 ( -1.333 1.050 -3.579) 3.961 7.900 ( -0.969 0.473 -3.540) 3.700 8.229 ( 0.023 -0.034 -2.165) 2.165 8.230 ( 0.018 -0.076 -2.069) 2.071 ======================= Grid point 22 (12/48) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 10.753 2.168 5.313) 12.189 0.793 ( -5.157 -9.522 5.584) 12.184 0.837 ( 7.128 0.759 21.168) 22.348 0.889 ( 3.940 -1.888 22.009) 22.439 0.988 ( 1.019 4.186 12.539) 13.258 1.037 ( 2.578 1.495 20.923) 21.134 1.085 ( -5.223 -1.802 21.117) 21.828 1.129 ( -0.716 -4.142 5.163) 6.657 1.214 ( -1.951 5.223 3.654) 6.666 1.308 ( -6.229 -1.882 1.022) 6.587 1.655 ( 1.338 4.730 0.767) 4.975 1.673 ( -0.803 0.061 1.679) 1.862 1.717 ( 2.396 6.532 2.987) 7.572 1.787 ( -3.970 8.262 2.020) 9.386 1.966 ( 3.361 -8.637 0.789) 9.302 2.034 ( -3.361 -8.386 -0.170) 9.036 2.300 ( 1.441 1.948 12.940) 13.165 2.330 ( -1.600 2.055 13.659) 13.906 2.348 ( 1.427 -1.701 10.835) 11.060 2.380 ( -1.855 -2.211 10.270) 10.668 2.528 ( 3.278 1.149 6.383) 7.267 2.564 ( -0.307 -1.410 5.686) 5.867 3.085 ( 1.411 0.962 -2.045) 2.664 3.103 ( -0.500 -0.361 -2.121) 2.209 3.391 ( -0.084 2.223 -2.392) 3.266 3.428 ( -3.977 -0.787 -2.572) 4.801 4.306 ( 5.572 1.086 -2.367) 6.150 4.342 ( 3.749 -1.961 -2.966) 5.167 4.418 ( -2.905 0.537 -1.374) 3.258 4.432 ( -2.345 -0.826 -0.467) 2.530 4.463 ( -0.555 0.306 5.234) 5.273 4.464 ( -0.969 0.141 3.754) 3.880 4.563 ( -0.173 -0.038 6.058) 6.061 4.564 ( -0.307 -0.132 6.350) 6.359 4.716 ( -0.329 0.202 -3.199) 3.223 4.724 ( -1.231 -0.522 -3.078) 3.356 4.876 ( 1.062 0.821 -3.984) 4.204 4.888 ( -0.202 -0.116 -4.256) 4.262 5.070 ( 1.047 0.683 -1.621) 2.047 5.085 ( 0.546 -0.415 -1.611) 1.751 5.089 ( -0.549 0.323 -1.523) 1.651 5.099 ( -0.531 -0.360 -1.491) 1.623 5.241 ( 0.427 -0.184 9.062) 9.074 5.244 ( 0.131 -0.429 8.999) 9.010 5.273 ( 0.176 0.532 10.438) 10.453 5.277 ( -0.215 0.197 10.774) 10.778 5.558 ( -0.041 0.099 -0.500) 0.512 5.563 ( -0.632 -0.364 -0.462) 0.863 5.946 ( 0.451 0.347 -1.046) 1.190 5.954 ( -0.298 -0.271 -0.942) 1.024 6.011 ( 0.261 0.028 -2.095) 2.112 6.016 ( -0.244 -0.351 -2.142) 2.184 6.201 ( -0.070 0.153 -0.571) 0.595 6.206 ( -0.761 -0.326 -0.133) 0.838 6.534 ( -0.037 0.241 -2.744) 2.754 6.537 ( -0.274 0.035 -2.765) 2.779 6.783 ( 0.916 0.596 -2.185) 2.443 6.796 ( -0.318 -0.425 -2.402) 2.460 6.889 ( 0.455 0.540 0.568) 0.906 6.902 ( -0.930 -0.503 0.693) 1.264 7.179 ( 0.994 0.578 -4.238) 4.391 7.195 ( -0.679 -0.750 -4.553) 4.664 7.278 ( 0.382 0.207 -5.329) 5.346 7.284 ( -0.204 -0.259 -5.211) 5.221 7.393 ( 0.113 0.135 1.354) 1.366 7.396 ( -0.160 -0.087 1.456) 1.468 7.461 ( 0.188 0.239 3.646) 3.658 7.465 ( -0.215 -0.077 3.717) 3.725 7.538 ( 0.739 0.397 -2.211) 2.365 7.548 ( -0.286 -0.378 -2.318) 2.366 7.637 ( 0.588 0.173 -1.026) 1.196 7.647 ( -0.551 -0.641 -1.173) 1.446 7.826 ( 1.714 0.491 -3.058) 3.540 7.845 ( 1.388 -0.978 -3.215) 3.636 7.861 ( -1.841 0.875 -3.559) 4.101 7.875 ( -1.578 -0.200 -3.532) 3.874 8.230 ( 0.025 -0.013 -2.160) 2.160 8.230 ( -0.000 -0.034 -2.125) 2.125 ======================= Grid point 30 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 0.000 0.000 19.480) 19.480 0.620 ( 0.000 0.000 19.014) 19.014 1.039 ( 0.000 0.000 13.960) 13.960 1.281 ( 0.000 0.000 6.512) 6.512 1.396 ( 0.000 0.000 21.554) 21.554 1.410 ( 0.000 0.000 7.874) 7.874 1.471 ( 0.000 0.000 0.856) 0.856 1.493 ( 0.000 0.000 8.510) 8.510 1.496 ( 0.000 0.000 26.726) 26.726 1.677 ( 0.000 0.000 26.603) 26.603 1.701 ( 0.000 0.000 9.163) 9.163 1.855 ( 0.000 0.000 8.227) 8.227 1.861 ( 0.000 0.000 14.555) 14.555 1.864 ( 0.000 0.000 8.025) 8.025 1.936 ( 0.000 0.000 8.538) 8.538 2.106 ( 0.000 0.000 7.919) 7.919 2.405 ( 0.000 0.000 4.105) 4.105 2.529 ( 0.000 0.000 2.180) 2.180 2.627 ( 0.000 0.000 15.933) 15.933 2.690 ( 0.000 0.000 19.156) 19.156 2.859 ( 0.000 0.000 13.800) 13.800 2.867 ( 0.000 0.000 19.151) 19.151 2.936 ( 0.000 0.000 -2.028) 2.028 3.007 ( 0.000 0.000 -2.480) 2.480 3.320 ( 0.000 0.000 -3.873) 3.873 3.501 ( 0.000 0.000 -6.935) 6.935 4.132 ( 0.000 0.000 1.368) 1.368 4.200 ( 0.000 0.000 -2.390) 2.390 4.436 ( 0.000 0.000 -4.864) 4.864 4.450 ( 0.000 0.000 -4.582) 4.582 4.606 ( 0.000 0.000 6.469) 6.469 4.615 ( 0.000 0.000 7.326) 7.326 4.629 ( 0.000 0.000 -1.512) 1.512 4.632 ( 0.000 0.000 -3.645) 3.645 4.761 ( 0.000 0.000 0.474) 0.474 4.772 ( 0.000 0.000 10.311) 10.311 4.801 ( 0.000 0.000 6.490) 6.490 4.819 ( 0.000 0.000 -0.457) 0.457 5.005 ( 0.000 0.000 -1.063) 1.063 5.032 ( 0.000 0.000 -1.901) 1.901 5.070 ( 0.000 0.000 -1.221) 1.221 5.077 ( 0.000 0.000 -1.107) 1.107 5.399 ( 0.000 0.000 5.658) 5.658 5.418 ( 0.000 0.000 5.677) 5.677 5.485 ( 0.000 0.000 11.718) 11.718 5.528 ( 0.000 0.000 12.020) 12.020 5.577 ( 0.000 0.000 3.736) 3.736 5.618 ( 0.000 0.000 4.529) 4.529 5.888 ( 0.000 0.000 -2.270) 2.270 5.915 ( 0.000 0.000 -3.424) 3.424 5.946 ( 0.000 0.000 -3.056) 3.056 5.968 ( 0.000 0.000 -4.042) 4.042 6.165 ( 0.000 0.000 -2.471) 2.471 6.240 ( 0.000 0.000 -5.669) 5.669 6.448 ( 0.000 0.000 -5.248) 5.248 6.450 ( 0.000 0.000 -5.226) 5.226 6.688 ( 0.000 0.000 -3.731) 3.731 6.745 ( 0.000 0.000 -4.845) 4.845 6.877 ( 0.000 0.000 0.878) 0.878 6.979 ( 0.000 0.000 1.042) 1.042 7.041 ( 0.000 0.000 -4.813) 4.813 7.102 ( 0.000 0.000 -6.966) 6.966 7.141 ( 0.000 0.000 -5.542) 5.542 7.184 ( 0.000 0.000 -5.849) 5.849 7.412 ( 0.000 0.000 0.678) 0.678 7.436 ( 0.000 0.000 -3.198) 3.198 7.457 ( 0.000 0.000 -2.411) 2.411 7.479 ( 0.000 0.000 1.682) 1.682 7.519 ( 0.000 0.000 3.266) 3.266 7.525 ( 0.000 0.000 0.550) 0.550 7.601 ( 0.000 0.000 0.252) 0.252 7.641 ( 0.000 0.000 -3.158) 3.158 7.732 ( 0.000 0.000 -3.776) 3.776 7.761 ( 0.000 0.000 -5.031) 5.031 7.773 ( 0.000 0.000 -6.334) 6.334 7.809 ( 0.000 0.000 -4.003) 4.003 8.176 ( 0.000 0.000 -2.824) 2.824 8.180 ( 0.000 0.000 -2.849) 2.849 ======================= Grid point 31 (14/48) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 5.923 0.000 16.872) 17.881 0.711 ( 10.275 0.000 16.323) 19.288 1.085 ( 4.712 0.000 12.761) 13.603 1.236 ( -5.409 0.000 6.407) 8.385 1.382 ( -0.144 0.000 17.141) 17.142 1.410 ( -4.456 0.000 4.294) 6.188 1.428 ( -3.272 0.000 8.201) 8.830 1.477 ( -2.235 0.000 8.620) 8.905 1.538 ( 5.062 0.000 20.865) 21.470 1.596 ( -5.263 0.000 18.701) 19.427 1.675 ( -0.567 0.000 25.153) 25.159 1.825 ( -1.067 0.000 10.934) 10.986 1.839 ( -2.113 0.000 9.133) 9.374 1.873 ( -0.282 0.000 15.458) 15.461 2.055 ( 7.120 0.000 5.021) 8.712 2.106 ( 0.498 0.000 5.994) 6.015 2.406 ( 0.358 0.000 3.804) 3.820 2.508 ( -1.940 0.000 2.747) 3.363 2.638 ( 1.055 0.000 16.997) 17.030 2.693 ( 0.036 0.000 18.994) 18.994 2.844 ( -1.866 0.000 18.528) 18.621 2.849 ( -1.007 0.000 14.230) 14.265 2.965 ( 2.792 0.000 -2.242) 3.581 3.026 ( 1.631 0.000 -2.171) 2.715 3.309 ( -0.922 0.000 -3.601) 3.717 3.458 ( -4.219 0.000 -5.832) 7.198 4.165 ( 3.435 0.000 0.112) 3.437 4.228 ( 2.817 0.000 -2.890) 4.036 4.416 ( -2.211 0.000 -4.943) 5.415 4.419 ( -2.968 0.000 -4.268) 5.198 4.604 ( -0.244 0.000 4.405) 4.412 4.613 ( -0.394 0.000 4.690) 4.707 4.628 ( 0.083 0.000 0.596) 0.602 4.632 ( 0.020 0.000 -1.504) 1.504 4.764 ( -0.545 0.000 9.619) 9.635 4.775 ( 0.832 0.000 1.599) 1.802 4.793 ( -0.289 0.000 5.809) 5.816 4.825 ( 0.415 0.000 0.163) 0.446 5.011 ( 0.738 0.000 -1.153) 1.369 5.041 ( 0.891 0.000 -1.717) 1.934 5.066 ( -0.468 0.000 -1.100) 1.196 5.076 ( -0.116 0.000 -1.201) 1.206 5.410 ( 1.105 0.000 5.739) 5.844 5.425 ( 0.685 0.000 5.888) 5.927 5.485 ( 0.004 0.000 11.602) 11.602 5.523 ( -0.657 0.000 11.788) 11.806 5.573 ( -0.346 0.000 3.823) 3.839 5.608 ( -0.931 0.000 4.530) 4.625 5.888 ( 0.122 0.000 -2.738) 2.741 5.916 ( -0.006 0.000 -3.494) 3.494 5.951 ( 0.431 0.000 -2.944) 2.975 5.965 ( -0.230 0.000 -3.937) 3.944 6.164 ( -0.042 0.000 -2.427) 2.427 6.216 ( -2.096 0.000 -4.386) 4.861 6.448 ( 0.035 0.000 -5.190) 5.190 6.454 ( 0.173 0.000 -5.295) 5.297 6.696 ( 0.762 0.000 -3.825) 3.900 6.741 ( -0.378 0.000 -4.703) 4.718 6.882 ( 0.540 0.000 0.905) 1.053 6.962 ( -1.616 0.000 1.015) 1.908 7.050 ( 0.941 0.000 -5.094) 5.180 7.099 ( -0.338 0.000 -6.917) 6.926 7.149 ( 0.777 0.000 -5.407) 5.462 7.183 ( -0.187 0.000 -5.794) 5.797 7.413 ( 0.090 0.000 0.821) 0.826 7.437 ( -0.208 0.000 -1.658) 1.671 7.467 ( -0.279 0.000 0.512) 0.583 7.469 ( 1.127 0.000 -2.706) 2.932 7.525 ( -0.031 0.000 1.123) 1.124 7.536 ( 0.955 0.000 2.823) 2.980 7.601 ( 0.138 0.000 -0.385) 0.409 7.629 ( -0.982 0.000 -3.091) 3.243 7.744 ( 1.022 0.000 -3.702) 3.840 7.758 ( -0.298 0.000 -5.183) 5.192 7.765 ( -0.788 0.000 -6.026) 6.077 7.804 ( -0.553 0.000 -4.205) 4.241 8.176 ( 0.017 0.000 -2.825) 2.825 8.179 ( -0.062 0.000 -2.850) 2.850 ======================= Grid point 32 (15/48) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 10.757 0.000 11.920) 16.056 0.933 ( 10.333 0.000 11.736) 15.637 1.088 ( -7.362 0.000 7.016) 10.169 1.198 ( 6.305 0.000 10.509) 12.256 1.235 ( -12.742 0.000 6.811) 14.449 1.321 ( -5.654 0.000 7.916) 9.727 1.402 ( 1.267 0.000 14.032) 14.089 1.432 ( -2.071 0.000 10.857) 11.052 1.592 ( 2.723 0.000 28.139) 28.270 1.646 ( -2.544 0.000 25.813) 25.938 1.665 ( 7.076 0.000 11.794) 13.754 1.779 ( -4.606 0.000 8.256) 9.454 1.817 ( 0.320 0.000 13.909) 13.913 1.841 ( -2.242 0.000 17.745) 17.886 2.132 ( 1.751 0.000 3.861) 4.240 2.140 ( 1.706 0.000 3.492) 3.886 2.426 ( 1.777 0.000 3.560) 3.979 2.466 ( -2.368 0.000 3.350) 4.103 2.662 ( 1.444 0.000 18.507) 18.563 2.685 ( -0.867 0.000 18.943) 18.963 2.819 ( -0.430 0.000 17.338) 17.343 2.827 ( -1.057 0.000 15.451) 15.488 3.023 ( 2.890 0.000 -2.695) 3.952 3.050 ( 0.302 0.000 -2.624) 2.642 3.304 ( 1.145 0.000 -3.105) 3.309 3.365 ( -4.949 0.000 -3.865) 6.279 4.249 ( 5.127 0.000 -2.278) 5.610 4.293 ( 3.853 0.000 -3.765) 5.387 4.343 ( -4.724 0.000 -3.967) 6.169 4.364 ( -3.512 0.000 -4.345) 5.587 4.600 ( -0.078 0.000 1.822) 1.824 4.603 ( -0.461 0.000 1.662) 1.724 4.631 ( 0.173 0.000 2.397) 2.403 4.633 ( 0.017 0.000 1.388) 1.388 4.758 ( 0.026 0.000 9.130) 9.130 4.767 ( -0.809 0.000 8.057) 8.098 4.811 ( 1.253 0.000 0.583) 1.382 4.827 ( -0.340 0.000 0.367) 0.500 5.030 ( 1.210 0.000 -1.146) 1.666 5.052 ( -1.018 0.000 -1.055) 1.466 5.059 ( 0.864 0.000 -1.448) 1.686 5.071 ( -0.436 0.000 -1.289) 1.361 5.433 ( 1.024 0.000 5.867) 5.956 5.438 ( 0.466 0.000 6.182) 6.199 5.487 ( 0.394 0.000 11.353) 11.360 5.504 ( -1.231 0.000 11.089) 11.157 5.572 ( 0.398 0.000 4.367) 4.385 5.587 ( -1.139 0.000 4.555) 4.695 5.896 ( 0.676 0.000 -3.346) 3.414 5.910 ( -0.638 0.000 -3.556) 3.612 5.958 ( 0.279 0.000 -3.099) 3.111 5.962 ( -0.138 0.000 -3.562) 3.565 6.166 ( 0.314 0.000 -2.462) 2.482 6.181 ( -1.384 0.000 -2.953) 3.261 6.450 ( 0.165 0.000 -5.104) 5.106 6.453 ( -0.170 0.000 -5.162) 5.165 6.714 ( 1.038 0.000 -4.105) 4.235 6.731 ( -0.735 0.000 -4.456) 4.517 6.898 ( 1.257 0.000 0.985) 1.597 6.928 ( -1.853 0.000 1.040) 2.125 7.071 ( 1.107 0.000 -5.782) 5.887 7.089 ( -0.770 0.000 -6.504) 6.550 7.165 ( 0.799 0.000 -5.442) 5.501 7.177 ( -0.479 0.000 -5.638) 5.658 7.417 ( 0.364 0.000 1.142) 1.199 7.426 ( -0.644 0.000 1.025) 1.211 7.477 ( 0.931 0.000 -2.763) 2.916 7.487 ( 0.246 0.000 -3.874) 3.881 7.526 ( 0.472 0.000 3.057) 3.093 7.540 ( -0.536 0.000 3.137) 3.183 7.607 ( 0.358 0.000 -1.897) 1.931 7.614 ( -0.537 0.000 -2.831) 2.882 7.749 ( -0.223 0.000 -4.407) 4.413 7.751 ( -0.512 0.000 -5.236) 5.261 7.768 ( 1.197 0.000 -4.732) 4.881 7.789 ( -1.019 0.000 -4.507) 4.621 8.176 ( 0.061 0.000 -2.832) 2.833 8.178 ( -0.088 0.000 -2.844) 2.845 ======================= Grid point 35 (16/48) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 0.000 6.499 16.612) 17.838 0.750 ( 0.000 7.824 15.174) 17.072 0.973 ( 0.000 -2.461 12.282) 12.526 1.124 ( 0.000 -10.739 9.074) 14.059 1.395 ( 0.000 -0.397 9.485) 9.493 1.402 ( 0.000 0.050 15.606) 15.606 1.452 ( 0.000 -0.097 8.088) 8.088 1.485 ( 0.000 -1.231 10.878) 10.947 1.580 ( 0.000 3.721 24.371) 24.653 1.636 ( 0.000 -1.811 23.647) 23.716 1.781 ( 0.000 -0.833 8.242) 8.285 1.805 ( 0.000 0.106 9.899) 9.899 1.834 ( 0.000 4.093 12.554) 13.205 1.922 ( 0.000 -0.517 16.012) 16.020 2.013 ( 0.000 4.823 5.046) 6.981 2.091 ( 0.000 -1.583 3.921) 4.229 2.379 ( 0.000 -0.658 2.945) 3.017 2.443 ( 0.000 -5.582 2.489) 6.112 2.649 ( 0.000 1.851 16.353) 16.457 2.695 ( 0.000 -1.032 17.739) 17.769 2.787 ( 0.000 -1.220 17.007) 17.051 2.827 ( 0.000 -2.863 19.481) 19.690 3.005 ( 0.000 4.356 -2.276) 4.914 3.061 ( 0.000 0.433 -2.401) 2.440 3.364 ( 0.000 4.148 -4.240) 5.931 3.462 ( 0.000 -3.556 -6.125) 7.082 4.146 ( 0.000 1.230 0.205) 1.247 4.180 ( 0.000 -1.566 -1.681) 2.297 4.434 ( 0.000 0.082 -4.596) 4.597 4.443 ( 0.000 -0.546 -4.511) 4.544 4.606 ( 0.000 0.094 6.191) 6.192 4.611 ( 0.000 -0.319 6.735) 6.743 4.635 ( 0.000 0.354 -1.711) 1.747 4.637 ( 0.000 0.222 -2.989) 2.998 4.776 ( 0.000 0.399 9.611) 9.619 4.785 ( 0.000 1.711 0.138) 1.716 4.789 ( 0.000 -0.777 7.571) 7.611 4.814 ( 0.000 -0.701 -0.254) 0.746 5.008 ( 0.000 0.378 -1.347) 1.399 5.022 ( 0.000 -0.726 -1.769) 1.913 5.074 ( 0.000 0.255 -1.209) 1.236 5.078 ( 0.000 -0.022 -1.142) 1.143 5.399 ( 0.000 0.078 5.766) 5.766 5.407 ( 0.000 -0.634 5.876) 5.910 5.502 ( 0.000 1.133 11.742) 11.796 5.522 ( 0.000 -0.607 12.007) 12.023 5.589 ( 0.000 0.944 3.875) 3.989 5.610 ( 0.000 -0.711 4.283) 4.341 5.898 ( 0.000 0.675 -2.581) 2.667 5.911 ( 0.000 -0.402 -3.119) 3.145 5.951 ( 0.000 0.412 -3.393) 3.418 5.962 ( 0.000 -0.485 -3.866) 3.896 6.173 ( 0.000 0.861 -2.820) 2.949 6.208 ( 0.000 -2.160 -4.203) 4.726 6.452 ( 0.000 0.193 -5.415) 5.418 6.452 ( 0.000 0.116 -5.344) 5.345 6.701 ( 0.000 1.074 -3.925) 4.069 6.729 ( 0.000 -1.238 -4.477) 4.645 6.898 ( 0.000 1.730 0.705) 1.868 6.945 ( 0.000 -2.283 0.577) 2.354 7.065 ( 0.000 1.415 -5.346) 5.530 7.091 ( 0.000 -0.908 -6.540) 6.603 7.155 ( 0.000 1.094 -5.196) 5.310 7.177 ( 0.000 -0.715 -5.476) 5.523 7.412 ( 0.000 0.228 0.727) 0.762 7.429 ( 0.000 -1.375 0.718) 1.552 7.456 ( 0.000 1.511 -3.191) 3.531 7.480 ( 0.000 -0.365 -2.614) 2.639 7.525 ( 0.000 0.542 3.226) 3.272 7.536 ( 0.000 -0.043 2.527) 2.527 7.607 ( 0.000 0.852 -1.283) 1.540 7.630 ( 0.000 -0.917 -2.759) 2.908 7.707 ( 0.000 -0.454 -4.301) 4.325 7.728 ( 0.000 -1.935 -4.301) 4.716 7.808 ( 0.000 1.573 -5.441) 5.664 7.822 ( 0.000 0.286 -4.843) 4.852 8.176 ( 0.000 0.032 -2.815) 2.815 8.178 ( 0.000 -0.148 -2.829) 2.833 ======================= Grid point 36 (17/48) ======================= q-point: ( 0.20 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 2.793 6.722 16.351) 17.898 0.846 ( 8.132 2.866 13.311) 15.860 1.004 ( 2.119 -2.625 10.421) 10.953 1.118 ( 0.124 -6.901 9.726) 11.926 1.375 ( -2.022 -0.488 11.815) 11.997 1.394 ( -1.646 -2.303 8.696) 9.145 1.422 ( -2.664 1.416 11.701) 12.084 1.458 ( -3.780 -1.140 9.236) 10.044 1.599 ( 1.964 2.697 26.319) 26.530 1.635 ( 0.607 -0.219 25.735) 25.743 1.765 ( -2.630 7.206 9.669) 12.343 1.787 ( -0.774 0.712 10.716) 10.767 1.828 ( 0.988 -2.478 12.265) 12.552 1.895 ( -1.425 -0.094 9.766) 9.870 2.038 ( 0.317 0.409 9.229) 9.244 2.098 ( 0.460 -2.334 3.696) 4.395 2.401 ( 2.190 0.607 3.092) 3.837 2.454 ( 0.864 -3.535 2.714) 4.539 2.655 ( 0.794 1.545 16.801) 16.891 2.694 ( -0.039 -0.970 17.987) 18.013 2.786 ( 0.030 -0.655 17.139) 17.152 2.825 ( -0.245 -2.531 18.791) 18.962 3.013 ( 0.857 3.251 -2.457) 4.164 3.059 ( -0.257 0.115 -2.529) 2.545 3.348 ( -1.442 3.517 -3.899) 5.446 3.428 ( -3.269 -2.823 -5.206) 6.765 4.177 ( 3.229 1.099 -0.754) 3.493 4.209 ( 2.897 -1.494 -2.258) 3.965 4.414 ( -2.152 -0.086 -4.522) 5.009 4.416 ( -2.736 -0.191 -4.387) 5.174 4.605 ( -0.044 0.276 4.568) 4.577 4.615 ( 0.303 -0.337 6.867) 6.882 4.626 ( -0.808 0.260 -2.379) 2.526 4.632 ( -0.421 -0.110 -1.201) 1.277 4.769 ( -0.491 0.419 9.279) 9.301 4.782 ( -0.716 -0.601 8.225) 8.278 4.797 ( 1.093 1.360 -0.078) 1.746 4.822 ( 0.537 -0.576 -0.031) 0.789 5.017 ( 0.889 0.510 -1.356) 1.699 5.032 ( 0.962 -0.718 -1.637) 2.030 5.070 ( -0.412 0.299 -1.140) 1.249 5.075 ( -0.243 -0.104 -1.180) 1.209 5.409 ( 0.917 -0.005 5.959) 6.029 5.415 ( 0.789 -0.580 6.049) 6.128 5.501 ( -0.008 1.135 11.599) 11.654 5.521 ( -0.124 -0.437 12.026) 12.035 5.580 ( -0.866 0.766 3.631) 3.811 5.600 ( -0.979 -0.756 4.292) 4.467 5.897 ( 0.076 0.709 -2.878) 2.965 5.912 ( 0.080 -0.435 -3.170) 3.201 5.951 ( 0.042 0.184 -3.411) 3.416 5.960 ( -0.179 -0.443 -3.777) 3.807 6.171 ( -0.168 0.666 -2.664) 2.751 6.195 ( -1.106 -1.422 -3.540) 3.972 6.451 ( -0.026 0.222 -5.329) 5.334 6.454 ( 0.059 -0.019 -5.348) 5.348 6.706 ( 0.484 0.847 -4.002) 4.119 6.728 ( -0.073 -1.003 -4.430) 4.543 6.900 ( 0.276 1.522 0.809) 1.746 6.939 ( -0.590 -1.742 0.775) 1.996 7.066 ( 0.234 1.134 -5.561) 5.680 7.090 ( -0.185 -0.823 -6.509) 6.563 7.159 ( 0.394 0.803 -5.259) 5.335 7.176 ( -0.088 -0.601 -5.507) 5.540 7.415 ( 0.254 0.296 0.920) 0.999 7.429 ( -0.089 -0.936 1.113) 1.457 7.461 ( 0.463 1.008 -3.331) 3.511 7.482 ( 0.155 -0.367 -3.221) 3.245 7.526 ( 0.124 0.503 3.026) 3.070 7.540 ( 0.222 -0.271 2.967) 2.988 7.606 ( -0.035 0.609 -1.582) 1.696 7.622 ( -0.659 -0.589 -2.737) 2.876 7.719 ( 1.134 -0.471 -4.289) 4.461 7.733 ( 0.568 -1.431 -4.551) 4.804 7.799 ( -0.930 1.419 -5.220) 5.489 7.813 ( -1.003 0.140 -4.817) 4.922 8.176 ( 0.015 0.028 -2.824) 2.824 8.178 ( -0.025 -0.123 -2.838) 2.840 ======================= Grid point 37 (18/48) ======================= q-point: ( 0.40 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 7.061 1.847 13.414) 15.271 0.937 ( -4.178 -8.145 10.478) 13.913 1.063 ( 9.790 6.754 10.034) 15.561 1.182 ( 5.724 -2.996 9.528) 11.512 1.273 ( -9.089 1.793 7.857) 12.147 1.317 ( -6.872 -0.400 6.111) 9.205 1.382 ( -0.297 -1.271 14.283) 14.343 1.393 ( -1.741 -1.728 14.773) 14.975 1.636 ( 2.011 2.543 26.883) 27.078 1.659 ( 0.195 0.648 28.057) 28.065 1.755 ( 1.498 3.959 10.750) 11.553 1.777 ( -0.677 -0.373 9.704) 9.734 1.833 ( 0.873 1.979 12.167) 12.358 1.874 ( -2.113 3.625 7.784) 8.843 2.044 ( 1.398 -4.728 7.674) 9.121 2.083 ( -2.025 -5.489 5.446) 7.994 2.442 ( 1.794 1.184 3.240) 3.888 2.462 ( -0.271 -0.504 3.110) 3.162 2.677 ( 1.344 1.160 18.191) 18.277 2.694 ( -0.264 0.167 18.784) 18.786 2.794 ( 0.933 -0.472 16.695) 16.728 2.815 ( -0.949 -1.509 17.056) 17.149 3.033 ( 1.140 0.840 -2.775) 3.115 3.051 ( -0.673 -0.434 -2.759) 2.873 3.330 ( 0.081 1.895 -3.438) 3.927 3.362 ( -3.169 -0.676 -3.778) 4.977 4.254 ( 4.503 0.542 -2.524) 5.191 4.275 ( 3.588 -1.230 -3.197) 4.961 4.350 ( -3.848 0.433 -4.106) 5.644 4.359 ( -3.481 -0.351 -4.216) 5.479 4.604 ( 0.034 0.460 0.804) 0.927 4.611 ( -0.650 0.459 -0.693) 1.055 4.621 ( 0.273 -0.656 4.569) 4.624 4.626 ( -0.265 -0.547 2.678) 2.746 4.763 ( -0.049 0.329 9.360) 9.365 4.768 ( -0.578 -0.048 9.103) 9.121 4.817 ( 0.920 0.543 -0.293) 1.108 4.827 ( -0.071 -0.158 -0.194) 0.260 5.038 ( 1.201 0.579 -1.254) 1.830 5.051 ( 1.001 -0.563 -1.394) 1.806 5.058 ( -0.882 0.429 -1.142) 1.505 5.067 ( -0.632 -0.332 -1.245) 1.435 5.426 ( 0.747 -0.260 6.415) 6.464 5.429 ( 0.467 -0.486 6.418) 6.453 5.505 ( 0.450 1.151 11.375) 11.442 5.516 ( -0.518 0.443 11.875) 11.894 5.567 ( -0.171 -0.092 3.386) 3.392 5.578 ( -1.141 -0.755 4.086) 4.309 5.902 ( 0.418 0.485 -3.221) 3.284 5.910 ( -0.325 -0.094 -3.291) 3.308 5.953 ( 0.127 -0.239 -3.511) 3.522 5.956 ( -0.217 -0.414 -3.616) 3.646 6.169 ( 0.093 0.285 -2.484) 2.502 6.177 ( -0.744 -0.329 -2.704) 2.823 6.451 ( 0.053 0.115 -5.209) 5.211 6.453 ( -0.134 -0.041 -5.220) 5.221 6.717 ( 0.613 0.295 -4.215) 4.270 6.725 ( -0.272 -0.409 -4.385) 4.412 6.909 ( 0.657 0.788 0.996) 1.430 6.924 ( -0.919 -0.445 1.016) 1.440 7.074 ( 0.529 0.334 -5.955) 5.988 7.084 ( -0.449 -0.420 -6.311) 6.340 7.167 ( 0.420 0.227 -5.417) 5.438 7.173 ( -0.241 -0.276 -5.519) 5.531 7.421 ( 0.341 0.315 1.292) 1.373 7.426 ( -0.213 -0.082 1.396) 1.414 7.472 ( 0.665 0.031 -3.627) 3.687 7.482 ( -0.308 -0.591 -3.850) 3.907 7.531 ( 0.464 0.448 3.272) 3.335 7.540 ( -0.282 -0.170 3.258) 3.274 7.607 ( 0.113 0.112 -2.188) 2.194 7.612 ( -0.422 -0.224 -2.578) 2.622 7.742 ( 1.111 -0.045 -4.517) 4.652 7.748 ( 0.753 -0.400 -5.249) 5.318 7.780 ( -0.755 0.677 -4.520) 4.632 7.789 ( -1.356 -0.148 -4.633) 4.830 8.176 ( 0.034 -0.001 -2.842) 2.842 8.177 ( -0.040 -0.061 -2.848) 2.849 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 0.000 0.000 20.465) 20.465 1.020 ( 0.000 0.000 19.892) 19.892 1.384 ( 0.000 0.000 18.152) 18.152 1.444 ( 0.000 0.000 7.321) 7.321 1.530 ( 0.000 0.000 5.429) 5.429 1.571 ( 0.000 0.000 4.888) 4.888 1.610 ( 0.000 0.000 11.697) 11.697 1.624 ( 0.000 0.000 8.738) 8.738 1.835 ( 0.000 0.000 10.928) 10.928 1.984 ( 0.000 0.000 11.098) 11.098 2.031 ( 0.000 0.000 12.375) 12.375 2.116 ( 0.000 0.000 9.463) 9.463 2.234 ( 0.000 0.000 22.541) 22.541 2.240 ( 0.000 0.000 25.108) 25.108 2.291 ( 0.000 0.000 25.592) 25.592 2.404 ( 0.000 0.000 18.725) 18.725 2.473 ( 0.000 0.000 3.929) 3.929 2.600 ( 0.000 0.000 5.232) 5.232 2.855 ( 0.000 0.000 0.598) 0.598 2.947 ( 0.000 0.000 -2.185) 2.185 2.956 ( 0.000 0.000 9.520) 9.520 3.071 ( 0.000 0.000 16.362) 16.362 3.133 ( 0.000 0.000 11.501) 11.501 3.239 ( 0.000 0.000 -4.009) 4.009 3.250 ( 0.000 0.000 17.561) 17.561 3.346 ( 0.000 0.000 -8.000) 8.000 4.186 ( 0.000 0.000 1.749) 1.749 4.189 ( 0.000 0.000 4.272) 4.272 4.327 ( 0.000 0.000 -5.798) 5.798 4.343 ( 0.000 0.000 -5.889) 5.889 4.545 ( 0.000 0.000 -4.906) 4.906 4.548 ( 0.000 0.000 -5.495) 5.495 4.606 ( 0.000 0.000 -4.554) 4.554 4.615 ( 0.000 0.000 -4.358) 4.358 4.925 ( 0.000 0.000 11.937) 11.937 4.948 ( 0.000 0.000 10.423) 10.423 4.960 ( 0.000 0.000 5.654) 5.654 4.995 ( 0.000 0.000 10.663) 10.663 5.016 ( 0.000 0.000 1.090) 1.090 5.042 ( 0.000 0.000 7.280) 7.280 5.077 ( 0.000 0.000 2.800) 2.800 5.078 ( 0.000 0.000 2.013) 2.013 5.423 ( 0.000 0.000 -1.560) 1.560 5.449 ( 0.000 0.000 -0.714) 0.714 5.681 ( 0.000 0.000 6.136) 6.136 5.690 ( 0.000 0.000 4.501) 4.501 5.697 ( 0.000 0.000 2.020) 2.020 5.765 ( 0.000 0.000 7.006) 7.006 5.840 ( 0.000 0.000 -3.209) 3.209 5.878 ( 0.000 0.000 3.132) 3.132 5.880 ( 0.000 0.000 -3.808) 3.808 5.890 ( 0.000 0.000 -2.180) 2.180 6.122 ( 0.000 0.000 -1.086) 1.086 6.129 ( 0.000 0.000 -4.870) 4.870 6.340 ( 0.000 0.000 -4.621) 4.621 6.350 ( 0.000 0.000 -3.581) 3.581 6.610 ( 0.000 0.000 -3.514) 3.514 6.643 ( 0.000 0.000 -4.606) 4.606 6.868 ( 0.000 0.000 -2.985) 2.985 6.923 ( 0.000 0.000 -7.088) 7.088 6.930 ( 0.000 0.000 -6.338) 6.338 6.946 ( 0.000 0.000 -8.383) 8.383 7.080 ( 0.000 0.000 -3.488) 3.488 7.098 ( 0.000 0.000 1.394) 1.394 7.375 ( 0.000 0.000 -4.439) 4.439 7.375 ( 0.000 0.000 -2.522) 2.522 7.405 ( 0.000 0.000 -2.066) 2.066 7.475 ( 0.000 0.000 -3.344) 3.344 7.554 ( 0.000 0.000 -3.910) 3.910 7.565 ( 0.000 0.000 2.581) 2.581 7.585 ( 0.000 0.000 3.236) 3.236 7.598 ( 0.000 0.000 0.124) 0.124 7.657 ( 0.000 0.000 -3.330) 3.330 7.693 ( 0.000 0.000 -0.515) 0.515 7.704 ( 0.000 0.000 -0.836) 0.836 7.717 ( 0.000 0.000 -4.835) 4.835 8.124 ( 0.000 0.000 -2.562) 2.562 8.127 ( 0.000 0.000 -1.867) 1.867 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.20 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 2.953 0.000 19.114) 19.340 1.077 ( 6.400 0.000 19.077) 20.122 1.398 ( -5.044 0.000 8.641) 10.006 1.406 ( 2.428 0.000 17.154) 17.325 1.521 ( -0.197 0.000 5.343) 5.347 1.541 ( -2.987 0.000 5.721) 6.454 1.599 ( -2.793 0.000 10.096) 10.475 1.606 ( -1.988 0.000 9.547) 9.752 1.819 ( 0.990 0.000 12.281) 12.321 2.012 ( -1.872 0.000 12.299) 12.440 2.022 ( 2.842 0.000 13.312) 13.612 2.134 ( 0.696 0.000 9.858) 9.883 2.229 ( 0.233 0.000 21.024) 21.025 2.261 ( 1.805 0.000 23.701) 23.770 2.292 ( 0.068 0.000 22.442) 22.443 2.386 ( -1.839 0.000 19.979) 20.063 2.478 ( 0.811 0.000 4.548) 4.620 2.587 ( -1.377 0.000 5.580) 5.747 2.884 ( 2.859 0.000 0.566) 2.915 2.963 ( 1.446 0.000 -2.205) 2.636 2.982 ( 2.520 0.000 10.049) 10.360 3.068 ( -0.307 0.000 16.727) 16.730 3.123 ( -0.853 0.000 11.243) 11.276 3.196 ( -3.176 0.000 6.349) 7.099 3.263 ( 0.207 0.000 6.482) 6.486 3.331 ( -1.546 0.000 -6.272) 6.460 4.188 ( 0.720 0.000 2.035) 2.159 4.210 ( 1.703 0.000 1.978) 2.610 4.313 ( -1.797 0.000 -5.134) 5.440 4.323 ( -1.656 0.000 -4.989) 5.257 4.537 ( -0.722 0.000 -4.955) 5.008 4.539 ( -0.781 0.000 -5.458) 5.513 4.613 ( 0.566 0.000 -4.606) 4.641 4.621 ( 0.428 0.000 -4.527) 4.547 4.930 ( 0.543 0.000 11.474) 11.487 4.946 ( -0.108 0.000 10.496) 10.496 4.961 ( 0.044 0.000 6.497) 6.497 4.990 ( -0.549 0.000 10.066) 10.081 5.019 ( 0.483 0.000 1.831) 1.894 5.053 ( 0.974 0.000 5.957) 6.036 5.073 ( -0.484 0.000 2.274) 2.325 5.080 ( 0.142 0.000 2.915) 2.919 5.433 ( 0.954 0.000 -1.528) 1.802 5.454 ( 0.462 0.000 -0.837) 0.957 5.676 ( -0.765 0.000 3.475) 3.558 5.677 ( -0.389 0.000 5.844) 5.857 5.712 ( 0.982 0.000 4.063) 4.180 5.758 ( -0.657 0.000 7.045) 7.075 5.839 ( -0.243 0.000 -3.254) 3.263 5.847 ( -1.790 0.000 -0.340) 1.822 5.883 ( 0.387 0.000 -3.491) 3.513 5.909 ( 0.683 0.000 0.070) 0.687 6.120 ( -0.182 0.000 -1.270) 1.283 6.122 ( -0.568 0.000 -4.196) 4.234 6.343 ( 0.262 0.000 -4.410) 4.418 6.353 ( 0.180 0.000 -3.639) 3.644 6.615 ( 0.564 0.000 -3.581) 3.625 6.642 ( -0.088 0.000 -4.441) 4.442 6.872 ( 0.445 0.000 -3.128) 3.160 6.917 ( -0.587 0.000 -6.347) 6.374 6.933 ( 0.288 0.000 -6.683) 6.689 6.945 ( -0.133 0.000 -8.338) 8.339 7.082 ( 0.255 0.000 -3.111) 3.121 7.097 ( -0.099 0.000 0.784) 0.791 7.379 ( 0.448 0.000 -2.803) 2.839 7.383 ( 0.763 0.000 -4.550) 4.614 7.409 ( 0.393 0.000 -2.012) 2.050 7.467 ( -0.858 0.000 -2.991) 3.112 7.550 ( -0.386 0.000 -3.295) 3.318 7.569 ( -1.003 0.000 0.617) 1.177 7.573 ( 0.781 0.000 2.704) 2.815 7.612 ( 0.672 0.000 2.372) 2.465 7.661 ( 0.374 0.000 -3.612) 3.631 7.688 ( -0.417 0.000 -0.706) 0.820 7.703 ( -0.175 0.000 -0.897) 0.914 7.710 ( -0.677 0.000 -4.833) 4.880 8.124 ( 0.009 0.000 -2.496) 2.496 8.126 ( -0.051 0.000 -1.931) 1.932 ======================= Grid point 47 (21/48) ======================= q-point: ( 0.40 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 6.291 0.000 16.411) 17.576 1.227 ( 7.105 0.000 16.534) 17.996 1.278 ( -5.074 0.000 11.208) 12.303 1.419 ( -8.741 0.000 10.469) 13.638 1.474 ( 3.697 0.000 16.136) 16.554 1.528 ( 0.670 0.000 6.732) 6.765 1.551 ( -1.601 0.000 5.496) 5.724 1.551 ( -3.663 0.000 10.361) 10.990 1.883 ( 4.570 0.000 12.289) 13.111 1.961 ( -3.572 0.000 12.099) 12.615 2.072 ( 2.489 0.000 15.084) 15.288 2.116 ( -2.108 0.000 13.876) 14.035 2.257 ( 2.026 0.000 17.179) 17.298 2.282 ( -0.393 0.000 22.828) 22.832 2.302 ( 1.704 0.000 17.228) 17.312 2.343 ( -2.500 0.000 21.057) 21.205 2.508 ( 2.234 0.000 5.629) 6.056 2.552 ( -2.255 0.000 5.994) 6.404 2.945 ( 3.092 0.000 0.252) 3.103 2.979 ( -0.307 0.000 -0.969) 1.016 3.034 ( 2.527 0.000 11.973) 12.237 3.062 ( -0.518 0.000 15.099) 15.108 3.111 ( -0.003 0.000 10.480) 10.480 3.137 ( -2.698 0.000 8.800) 9.205 3.266 ( 0.604 0.000 2.227) 2.307 3.294 ( -2.160 0.000 -2.251) 3.120 4.215 ( 2.150 0.000 -0.496) 2.206 4.248 ( 2.268 0.000 -0.341) 2.293 4.264 ( -2.923 0.000 -3.249) 4.370 4.290 ( -2.063 0.000 -2.883) 3.545 4.525 ( -0.372 0.000 -5.139) 5.153 4.526 ( -0.466 0.000 -5.347) 5.367 4.623 ( 0.390 0.000 -4.661) 4.677 4.626 ( 0.063 0.000 -4.660) 4.661 4.942 ( 0.557 0.000 11.246) 11.259 4.945 ( 0.014 0.000 10.754) 10.754 4.962 ( 0.263 0.000 7.423) 7.428 4.975 ( -0.932 0.000 8.753) 8.802 5.036 ( 1.183 0.000 2.028) 2.348 5.058 ( -1.083 0.000 2.103) 2.366 5.071 ( 0.840 0.000 4.767) 4.840 5.081 ( -0.183 0.000 3.882) 3.886 5.452 ( 0.879 0.000 -1.453) 1.699 5.460 ( 0.026 0.000 -1.188) 1.188 5.667 ( -0.203 0.000 4.116) 4.121 5.669 ( -0.388 0.000 5.103) 5.118 5.730 ( 0.912 0.000 6.265) 6.331 5.745 ( -0.747 0.000 7.308) 7.347 5.824 ( -0.471 0.000 -2.892) 2.930 5.829 ( -0.695 0.000 -3.915) 3.976 5.896 ( 0.918 0.000 -2.153) 2.340 5.911 ( -0.495 0.000 -0.694) 0.852 6.114 ( -0.146 0.000 -2.852) 2.855 6.116 ( -0.245 0.000 -1.807) 1.823 6.349 ( 0.342 0.000 -4.012) 4.026 6.354 ( -0.129 0.000 -3.750) 3.752 6.628 ( 0.694 0.000 -3.778) 3.841 6.638 ( -0.370 0.000 -4.095) 4.111 6.884 ( 0.851 0.000 -3.714) 3.810 6.902 ( -0.969 0.000 -4.884) 4.979 6.938 ( 0.264 0.000 -7.400) 7.404 6.942 ( -0.147 0.000 -8.033) 8.034 7.088 ( 0.330 0.000 -2.075) 2.101 7.094 ( -0.239 0.000 -0.617) 0.662 7.390 ( 0.550 0.000 -3.442) 3.486 7.395 ( 0.181 0.000 -4.268) 4.272 7.422 ( 1.097 0.000 -2.270) 2.521 7.446 ( -1.322 0.000 -2.655) 2.966 7.545 ( 0.044 0.000 -2.037) 2.037 7.552 ( -0.684 0.000 -0.899) 1.130 7.592 ( 1.206 0.000 2.921) 3.160 7.612 ( -0.722 0.000 3.079) 3.163 7.671 ( 0.733 0.000 -3.733) 3.805 7.683 ( -0.227 0.000 -1.427) 1.444 7.696 ( -0.542 0.000 -4.155) 4.190 7.697 ( -0.360 0.000 -1.356) 1.403 8.124 ( 0.032 0.000 -2.321) 2.321 8.125 ( -0.058 0.000 -2.104) 2.105 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 4.610 19.033) 19.584 1.096 ( 0.000 5.649 18.178) 19.035 1.275 ( 0.000 -5.502 16.181) 17.091 1.340 ( 0.000 -7.868 11.654) 14.062 1.562 ( 0.000 1.106 3.218) 3.403 1.589 ( 0.000 -1.576 3.845) 4.155 1.593 ( 0.000 1.146 10.878) 10.938 1.604 ( 0.000 -0.341 12.762) 12.766 1.926 ( 0.000 5.388 11.966) 13.123 2.003 ( 0.000 -0.989 12.010) 12.051 2.053 ( 0.000 3.366 9.394) 9.979 2.106 ( 0.000 -0.973 11.907) 11.947 2.209 ( 0.000 -0.210 22.975) 22.976 2.247 ( 0.000 -0.961 19.497) 19.521 2.329 ( 0.000 1.876 24.179) 24.252 2.367 ( 0.000 -2.868 21.647) 21.836 2.450 ( 0.000 0.473 5.022) 5.045 2.518 ( 0.000 -5.138 5.157) 7.279 2.918 ( 0.000 3.797 3.719) 5.315 2.973 ( 0.000 -0.076 0.145) 0.164 2.987 ( 0.000 2.514 6.546) 7.012 3.037 ( 0.000 -1.859 11.111) 11.266 3.140 ( 0.000 1.338 13.363) 13.430 3.206 ( 0.000 -3.484 15.914) 16.291 3.280 ( 0.000 2.795 -3.064) 4.147 3.331 ( 0.000 -1.533 -5.575) 5.782 4.183 ( 0.000 -0.175 2.413) 2.419 4.184 ( 0.000 -0.276 3.691) 3.701 4.329 ( 0.000 0.240 -5.670) 5.675 4.338 ( 0.000 -0.449 -5.750) 5.768 4.543 ( 0.000 -0.058 -5.319) 5.320 4.545 ( 0.000 -0.184 -5.591) 5.594 4.616 ( 0.000 0.639 -4.276) 4.323 4.622 ( 0.000 0.235 -4.211) 4.218 4.931 ( 0.000 0.543 11.425) 11.438 4.943 ( 0.000 -0.395 10.390) 10.397 4.969 ( 0.000 0.636 6.236) 6.269 4.985 ( 0.000 -0.748 7.498) 7.535 5.021 ( 0.000 0.405 4.693) 4.710 5.033 ( 0.000 -0.638 6.783) 6.813 5.079 ( 0.000 0.088 2.494) 2.496 5.079 ( 0.000 0.045 2.088) 2.088 5.427 ( 0.000 0.366 -1.300) 1.350 5.439 ( 0.000 -0.686 -0.869) 1.107 5.692 ( 0.000 0.614 4.726) 4.766 5.699 ( 0.000 0.029 2.817) 2.817 5.711 ( 0.000 1.831 5.867) 6.146 5.752 ( 0.000 -1.381 7.283) 7.413 5.847 ( 0.000 0.621 -2.708) 2.779 5.864 ( 0.000 -0.867 -1.590) 1.811 5.881 ( 0.000 0.041 -1.217) 1.218 5.886 ( 0.000 -0.340 -2.157) 2.184 6.119 ( 0.000 -0.177 -1.740) 1.749 6.121 ( 0.000 -0.416 -3.632) 3.656 6.345 ( 0.000 0.293 -4.326) 4.336 6.349 ( 0.000 -0.109 -3.811) 3.812 6.618 ( 0.000 0.656 -3.774) 3.831 6.634 ( 0.000 -0.701 -4.312) 4.368 6.881 ( 0.000 1.101 -3.514) 3.682 6.909 ( 0.000 -1.243 -4.797) 4.956 6.932 ( 0.000 0.388 -7.910) 7.919 6.941 ( 0.000 -0.398 -8.236) 8.246 7.088 ( 0.000 0.567 -2.478) 2.542 7.097 ( 0.000 -0.178 -0.098) 0.203 7.382 ( 0.000 0.407 -4.015) 4.036 7.383 ( 0.000 0.378 -2.964) 2.988 7.414 ( 0.000 1.005 -2.379) 2.583 7.449 ( 0.000 -1.849 -2.749) 3.313 7.550 ( 0.000 -0.061 -2.625) 2.626 7.561 ( 0.000 -0.916 -1.193) 1.504 7.594 ( 0.000 0.517 2.910) 2.955 7.595 ( 0.000 0.389 2.898) 2.924 7.659 ( 0.000 0.344 -1.225) 1.272 7.680 ( 0.000 -1.367 -1.239) 1.845 7.712 ( 0.000 1.112 -3.057) 3.253 7.725 ( 0.000 0.026 -4.057) 4.057 8.124 ( 0.000 0.009 -2.390) 2.390 8.125 ( 0.000 -0.111 -2.041) 2.045 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.20 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 1.462 4.250 18.860) 19.388 1.161 ( 5.457 3.163 16.783) 17.929 1.265 ( -1.041 -4.020 14.483) 15.066 1.361 ( 2.341 -6.197 13.289) 14.849 1.544 ( -1.830 1.002 3.211) 3.829 1.559 ( -1.947 0.559 6.968) 7.257 1.576 ( -2.263 -0.034 8.999) 9.279 1.599 ( -1.687 -1.006 12.675) 12.827 1.930 ( 0.370 6.834 11.391) 13.289 2.006 ( 0.724 -0.912 12.212) 12.267 2.035 ( -1.132 1.718 10.163) 10.369 2.107 ( -0.471 -2.821 10.497) 10.879 2.198 ( 0.142 -0.155 24.231) 24.232 2.243 ( -0.878 -3.534 21.503) 21.809 2.330 ( 0.747 3.357 21.551) 21.824 2.379 ( -0.549 -1.047 21.243) 21.276 2.476 ( 2.534 0.603 5.252) 5.863 2.528 ( 0.959 -3.736 5.268) 6.529 2.918 ( 0.330 2.721 2.170) 3.496 2.971 ( -0.258 -1.139 1.004) 1.540 3.004 ( 1.770 1.876 8.235) 8.629 3.047 ( 1.086 -1.405 9.829) 9.988 3.135 ( -0.565 1.794 14.249) 14.373 3.193 ( -1.545 -2.160 15.504) 15.730 3.270 ( -0.710 2.147 -2.904) 3.680 3.318 ( -1.269 -1.471 -4.747) 5.129 4.190 ( 0.992 0.248 2.049) 2.290 4.201 ( 1.482 -0.669 2.012) 2.587 4.315 ( -1.615 0.184 -4.974) 5.232 4.320 ( -1.630 -0.238 -4.907) 5.176 4.534 ( -0.753 -0.059 -5.263) 5.317 4.536 ( -0.751 -0.217 -5.475) 5.531 4.621 ( 0.359 0.486 -4.420) 4.461 4.625 ( 0.247 0.155 -4.384) 4.393 4.936 ( 0.468 0.471 11.061) 11.081 4.944 ( 0.167 -0.214 10.400) 10.404 4.968 ( -0.130 0.555 7.141) 7.164 4.982 ( -0.359 -0.617 8.395) 8.425 5.025 ( 0.596 0.537 3.678) 3.765 5.041 ( 0.824 -0.807 5.255) 5.380 5.076 ( -0.286 0.216 2.584) 2.608 5.080 ( -0.011 -0.063 2.741) 2.741 5.436 ( 0.859 0.292 -1.296) 1.582 5.446 ( 0.629 -0.573 -0.942) 1.270 5.687 ( -0.413 0.796 4.313) 4.405 5.701 ( -0.373 1.479 4.435) 4.690 5.704 ( -0.102 -0.167 4.947) 4.951 5.745 ( -0.709 -1.489 7.115) 7.303 5.846 ( -0.214 0.673 -3.018) 3.100 5.852 ( -0.681 0.293 -0.585) 0.945 5.878 ( 0.011 -0.117 -3.336) 3.339 5.894 ( 0.241 -1.204 -1.003) 1.585 6.117 ( -0.129 -0.027 -2.472) 2.476 6.120 ( -0.074 -0.220 -2.520) 2.531 6.346 ( 0.154 0.267 -4.156) 4.168 6.351 ( 0.158 -0.159 -3.807) 3.814 6.621 ( 0.372 0.518 -3.798) 3.852 6.635 ( 0.066 -0.589 -4.211) 4.253 6.883 ( 0.259 0.953 -3.660) 3.791 6.907 ( -0.264 -0.987 -4.873) 4.979 6.933 ( 0.182 0.301 -7.726) 7.734 6.942 ( 0.006 -0.318 -8.102) 8.108 7.088 ( 0.089 0.448 -2.239) 2.285 7.096 ( -0.098 -0.154 -0.338) 0.384 7.383 ( 0.243 0.397 -3.591) 3.621 7.389 ( 0.414 0.088 -3.723) 3.747 7.417 ( 0.357 0.885 -2.283) 2.475 7.446 ( -0.291 -1.498 -2.611) 3.025 7.546 ( -0.239 0.051 -2.147) 2.161 7.558 ( -0.348 -0.764 -1.481) 1.702 7.591 ( 0.156 0.971 2.948) 3.108 7.605 ( 0.466 -0.371 2.991) 3.050 7.663 ( 0.441 0.373 -1.657) 1.755 7.681 ( 0.105 -1.065 -1.470) 1.818 7.706 ( -0.621 0.906 -3.031) 3.224 7.717 ( -0.813 -0.012 -3.823) 3.908 8.124 ( 0.001 0.001 -2.360) 2.360 8.125 ( -0.029 -0.095 -2.077) 2.079 ======================= Grid point 52 (24/48) ======================= q-point: ( 0.40 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 3.702 1.298 17.137) 17.580 1.201 ( -3.025 -4.477 14.824) 15.778 1.313 ( 7.767 5.521 13.791) 16.763 1.425 ( 3.780 -3.836 13.054) 14.121 1.467 ( -6.367 2.416 8.908) 11.213 1.515 ( -4.160 -1.786 10.681) 11.601 1.538 ( -0.244 0.445 6.663) 6.683 1.552 ( -1.948 -0.583 9.793) 10.002 1.954 ( 2.217 5.364 11.078) 12.506 1.996 ( -1.943 2.967 10.941) 11.502 2.047 ( 2.018 -2.537 11.774) 12.212 2.084 ( -1.785 -3.489 10.796) 11.486 2.220 ( 1.679 -0.907 22.576) 22.657 2.237 ( -0.028 -2.258 23.147) 23.257 2.332 ( -0.146 1.220 19.695) 19.734 2.350 ( -1.918 -0.266 20.563) 20.654 2.521 ( 1.929 0.924 5.877) 6.254 2.541 ( -0.043 -0.840 5.894) 5.954 2.936 ( 1.501 0.234 -0.274) 1.544 2.961 ( -0.929 -1.520 0.028) 1.782 3.049 ( 2.635 1.197 11.266) 11.632 3.071 ( 0.960 -0.206 11.148) 11.191 3.120 ( -0.618 1.256 13.959) 14.029 3.148 ( -2.905 -0.259 13.117) 13.437 3.267 ( 0.597 0.734 -1.497) 1.770 3.289 ( -1.605 -0.682 -2.689) 3.205 4.220 ( 2.126 0.462 -0.383) 2.209 4.235 ( 1.894 -0.850 -0.405) 2.115 4.273 ( -2.333 0.547 -3.008) 3.845 4.284 ( -2.169 -0.452 -2.913) 3.660 4.522 ( -0.345 -0.094 -5.235) 5.247 4.524 ( -0.462 -0.166 -5.287) 5.310 4.627 ( 0.223 0.235 -4.602) 4.614 4.628 ( 0.052 0.099 -4.595) 4.596 4.946 ( 0.501 0.293 10.890) 10.906 4.949 ( 0.219 0.141 10.625) 10.628 4.965 ( -0.080 0.216 7.864) 7.868 4.971 ( -0.667 -0.319 8.546) 8.578 5.043 ( 1.117 0.587 2.467) 2.771 5.057 ( 0.277 -0.443 2.593) 2.645 5.069 ( -0.182 0.153 4.045) 4.052 5.076 ( -0.412 -0.357 3.696) 3.736 5.452 ( 0.687 0.064 -1.295) 1.467 5.456 ( 0.265 -0.278 -1.157) 1.219 5.681 ( -0.045 1.150 4.574) 4.717 5.687 ( -0.643 1.553 5.163) 5.430 5.711 ( 0.629 -1.285 4.846) 5.053 5.727 ( -1.053 -1.592 6.156) 6.445 5.841 ( 0.001 1.280 -2.193) 2.539 5.845 ( -0.322 1.165 -1.383) 1.836 5.883 ( 0.453 -0.943 -2.766) 2.957 5.892 ( -0.408 -1.437 -1.619) 2.203 6.116 ( 0.033 0.167 -2.350) 2.356 6.118 ( -0.165 0.037 -2.154) 2.160 6.350 ( 0.207 0.104 -3.885) 3.892 6.352 ( -0.065 -0.109 -3.766) 3.768 6.630 ( 0.429 0.164 -3.877) 3.904 6.635 ( -0.118 -0.264 -4.024) 4.034 6.890 ( 0.458 0.463 -4.089) 4.141 6.900 ( -0.511 -0.279 -4.643) 4.679 6.938 ( 0.246 0.060 -7.628) 7.632 6.941 ( -0.099 -0.145 -7.827) 7.829 7.091 ( 0.144 0.184 -1.651) 1.668 7.094 ( -0.152 -0.044 -0.942) 0.955 7.389 ( 0.350 0.091 -3.822) 3.839 7.393 ( -0.006 -0.179 -4.019) 4.023 7.427 ( 0.658 0.431 -2.203) 2.339 7.439 ( -0.527 -0.552 -2.346) 2.467 7.545 ( 0.146 0.116 -1.783) 1.792 7.550 ( -0.382 -0.248 -1.657) 1.718 7.598 ( 0.510 0.417 3.037) 3.107 7.607 ( -0.300 -0.372 3.118) 3.154 7.675 ( 0.814 0.370 -2.558) 2.709 7.686 ( 0.430 -0.435 -1.582) 1.696 7.692 ( -0.813 0.402 -3.445) 3.562 7.699 ( -0.950 -0.122 -2.911) 3.065 8.124 ( 0.014 -0.023 -2.276) 2.276 8.124 ( -0.031 -0.058 -2.168) 2.169 ======================= Grid point 60 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.000 0.000 17.171) 17.171 1.410 ( 0.000 0.000 18.276) 18.276 1.531 ( 0.000 0.000 2.686) 2.686 1.563 ( 0.000 0.000 2.945) 2.945 1.682 ( 0.000 0.000 9.310) 9.310 1.850 ( 0.000 0.000 11.636) 11.636 1.878 ( 0.000 0.000 21.672) 21.672 1.898 ( 0.000 0.000 16.411) 16.411 2.091 ( 0.000 0.000 14.866) 14.866 2.190 ( 0.000 0.000 10.016) 10.016 2.293 ( 0.000 0.000 8.303) 8.303 2.304 ( 0.000 0.000 14.199) 14.199 2.550 ( 0.000 0.000 4.865) 4.865 2.577 ( 0.000 0.000 10.489) 10.489 2.667 ( 0.000 0.000 13.286) 13.286 2.677 ( 0.000 0.000 8.507) 8.507 2.740 ( 0.000 0.000 11.278) 11.278 2.808 ( 0.000 0.000 -3.259) 3.259 2.842 ( 0.000 0.000 20.645) 20.645 2.930 ( 0.000 0.000 3.211) 3.211 3.121 ( 0.000 0.000 -0.768) 0.768 3.152 ( 0.000 0.000 -3.769) 3.769 3.241 ( 0.000 0.000 3.867) 3.867 3.308 ( 0.000 0.000 6.959) 6.959 3.349 ( 0.000 0.000 9.840) 9.840 3.531 ( 0.000 0.000 9.479) 9.479 4.205 ( 0.000 0.000 -6.251) 6.251 4.219 ( 0.000 0.000 -6.224) 6.224 4.260 ( 0.000 0.000 3.658) 3.658 4.271 ( 0.000 0.000 1.664) 1.664 4.415 ( 0.000 0.000 -7.570) 7.570 4.435 ( 0.000 0.000 -5.339) 5.339 4.492 ( 0.000 0.000 -7.688) 7.688 4.506 ( 0.000 0.000 -3.458) 3.458 5.079 ( 0.000 0.000 8.097) 8.097 5.100 ( 0.000 0.000 7.906) 7.906 5.131 ( 0.000 0.000 8.591) 8.591 5.138 ( 0.000 0.000 6.196) 6.196 5.167 ( 0.000 0.000 11.295) 11.295 5.204 ( 0.000 0.000 6.895) 6.895 5.222 ( 0.000 0.000 6.843) 6.843 5.227 ( 0.000 0.000 10.691) 10.691 5.397 ( 0.000 0.000 1.010) 1.010 5.444 ( 0.000 0.000 1.586) 1.586 5.660 ( 0.000 0.000 -2.973) 2.973 5.701 ( 0.000 0.000 -2.237) 2.237 5.735 ( 0.000 0.000 1.287) 1.287 5.780 ( 0.000 0.000 -2.124) 2.124 5.801 ( 0.000 0.000 -1.783) 1.783 5.848 ( 0.000 0.000 -2.246) 2.246 5.878 ( 0.000 0.000 0.086) 0.086 5.940 ( 0.000 0.000 0.506) 0.506 6.069 ( 0.000 0.000 -0.753) 0.753 6.130 ( 0.000 0.000 1.190) 1.190 6.297 ( 0.000 0.000 0.743) 0.743 6.341 ( 0.000 0.000 2.401) 2.401 6.560 ( 0.000 0.000 -1.493) 1.493 6.576 ( 0.000 0.000 -2.066) 2.066 6.738 ( 0.000 0.000 -9.152) 9.152 6.746 ( 0.000 0.000 -9.874) 9.874 6.765 ( 0.000 0.000 -9.513) 9.513 6.780 ( 0.000 0.000 -8.533) 8.533 7.058 ( 0.000 0.000 0.484) 0.484 7.135 ( 0.000 0.000 1.636) 1.636 7.306 ( 0.000 0.000 -2.020) 2.020 7.334 ( 0.000 0.000 -3.498) 3.498 7.342 ( 0.000 0.000 -0.650) 0.650 7.379 ( 0.000 0.000 -4.330) 4.330 7.523 ( 0.000 0.000 0.163) 0.163 7.597 ( 0.000 0.000 -1.557) 1.557 7.615 ( 0.000 0.000 -2.604) 2.604 7.624 ( 0.000 0.000 1.914) 1.914 7.625 ( 0.000 0.000 2.233) 2.233 7.662 ( 0.000 0.000 2.105) 2.105 7.706 ( 0.000 0.000 0.693) 0.693 7.717 ( 0.000 0.000 1.943) 1.943 8.080 ( 0.000 0.000 -1.734) 1.734 8.101 ( 0.000 0.000 -0.711) 0.711 ======================= Grid point 61 (26/48) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 1.620 0.000 16.749) 16.827 1.448 ( 3.762 0.000 16.695) 17.113 1.530 ( -0.211 0.000 3.926) 3.931 1.560 ( -0.295 0.000 2.794) 2.810 1.655 ( -2.334 0.000 10.079) 10.346 1.825 ( -3.227 0.000 11.924) 12.353 1.863 ( -0.924 0.000 20.964) 20.984 1.896 ( -0.394 0.000 16.792) 16.796 2.104 ( 1.859 0.000 15.317) 15.430 2.228 ( 3.158 0.000 9.737) 10.236 2.269 ( -1.968 0.000 10.995) 11.170 2.320 ( 0.722 0.000 11.228) 11.251 2.528 ( -0.755 0.000 7.430) 7.468 2.604 ( 1.669 0.000 8.699) 8.857 2.634 ( -2.754 0.000 11.126) 11.462 2.666 ( -1.266 0.000 8.894) 8.984 2.734 ( -0.048 0.000 9.018) 9.018 2.827 ( -1.302 0.000 18.418) 18.464 2.855 ( 4.006 0.000 0.273) 4.015 2.960 ( 2.047 0.000 4.391) 4.845 3.133 ( 1.225 0.000 -1.399) 1.860 3.151 ( 0.048 0.000 -2.528) 2.529 3.251 ( 1.127 0.000 5.614) 5.726 3.310 ( 0.337 0.000 6.150) 6.159 3.338 ( -1.156 0.000 9.224) 9.296 3.493 ( -3.829 0.000 8.191) 9.042 4.213 ( 0.645 0.000 -4.732) 4.776 4.226 ( 0.818 0.000 -4.564) 4.637 4.253 ( -0.584 0.000 2.884) 2.943 4.270 ( -0.206 0.000 1.929) 1.940 4.408 ( -0.639 0.000 -7.437) 7.464 4.425 ( -0.984 0.000 -5.508) 5.595 4.494 ( 0.162 0.000 -7.745) 7.747 4.505 ( -0.082 0.000 -4.411) 4.412 5.079 ( 0.116 0.000 7.722) 7.722 5.108 ( 0.731 0.000 7.943) 7.977 5.119 ( -0.922 0.000 7.194) 7.253 5.143 ( 0.125 0.000 7.639) 7.640 5.171 ( 0.377 0.000 11.236) 11.243 5.210 ( 0.355 0.000 7.670) 7.678 5.217 ( -0.790 0.000 9.698) 9.730 5.223 ( 0.112 0.000 6.764) 6.765 5.410 ( 1.244 0.000 1.151) 1.695 5.449 ( 0.340 0.000 1.634) 1.669 5.658 ( -0.069 0.000 -2.781) 2.782 5.694 ( -0.684 0.000 -2.204) 2.308 5.744 ( 0.944 0.000 1.024) 1.393 5.768 ( -0.552 0.000 -2.050) 2.123 5.825 ( 1.821 0.000 -1.407) 2.301 5.829 ( -1.699 0.000 -1.841) 2.505 5.862 ( -1.481 0.000 -0.242) 1.500 5.937 ( -0.616 0.000 -0.059) 0.619 6.075 ( 0.639 0.000 -0.366) 0.736 6.124 ( -0.570 0.000 1.047) 1.192 6.305 ( 0.716 0.000 0.897) 1.148 6.340 ( -0.134 0.000 2.171) 2.175 6.565 ( 0.477 0.000 -1.525) 1.598 6.578 ( 0.181 0.000 -1.999) 2.007 6.740 ( 0.192 0.000 -9.172) 9.174 6.748 ( 0.219 0.000 -9.685) 9.688 6.764 ( -0.110 0.000 -9.528) 9.528 6.778 ( -0.224 0.000 -8.695) 8.698 7.067 ( 0.909 0.000 0.679) 1.134 7.129 ( -0.609 0.000 1.614) 1.725 7.311 ( 0.562 0.000 -2.146) 2.219 7.337 ( 0.272 0.000 -3.553) 3.563 7.339 ( -0.292 0.000 -1.026) 1.066 7.374 ( -0.553 0.000 -4.188) 4.224 7.530 ( 0.729 0.000 0.582) 0.933 7.600 ( -1.159 0.000 0.911) 1.474 7.600 ( 0.236 0.000 -2.082) 2.096 7.625 ( -0.351 0.000 -2.065) 2.094 7.630 ( 0.681 0.000 2.630) 2.717 7.668 ( 0.570 0.000 2.549) 2.612 7.704 ( -0.205 0.000 0.742) 0.770 7.708 ( -0.877 0.000 1.893) 2.086 8.082 ( 0.191 0.000 -1.634) 1.645 8.099 ( -0.228 0.000 -0.806) 0.837 ======================= Grid point 62 (27/48) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 2.898 0.000 14.784) 15.066 1.510 ( -1.934 0.000 8.587) 8.802 1.524 ( 2.695 0.000 10.697) 11.031 1.551 ( -0.712 0.000 3.351) 3.426 1.640 ( 2.284 0.000 12.255) 12.466 1.732 ( -6.015 0.000 13.858) 15.107 1.862 ( 0.719 0.000 19.353) 19.366 1.881 ( -1.088 0.000 17.860) 17.893 2.157 ( 3.438 0.000 13.701) 14.126 2.220 ( -3.153 0.000 11.996) 12.403 2.284 ( 2.615 0.000 10.061) 10.395 2.319 ( -0.970 0.000 10.519) 10.564 2.538 ( 1.728 0.000 8.612) 8.784 2.581 ( -2.694 0.000 9.310) 9.692 2.627 ( 0.717 0.000 7.805) 7.838 2.641 ( -1.120 0.000 8.258) 8.334 2.751 ( 1.935 0.000 11.369) 11.533 2.794 ( -2.234 0.000 15.185) 15.348 2.930 ( 3.567 0.000 2.408) 4.304 2.974 ( -0.871 0.000 3.450) 3.558 3.156 ( 0.822 0.000 -1.795) 1.975 3.157 ( 0.458 0.000 -0.690) 0.829 3.280 ( 1.733 0.000 9.227) 9.388 3.311 ( -1.592 0.000 8.542) 8.689 3.331 ( 2.458 0.000 4.095) 4.776 3.405 ( -4.957 0.000 5.753) 7.594 4.225 ( 0.709 0.000 -0.898) 1.144 4.240 ( -0.821 0.000 1.880) 2.052 4.247 ( 1.157 0.000 -1.783) 2.125 4.263 ( -0.591 0.000 0.671) 0.894 4.399 ( -0.195 0.000 -7.095) 7.098 4.405 ( -0.871 0.000 -6.301) 6.361 4.498 ( 0.246 0.000 -7.408) 7.412 4.503 ( -0.215 0.000 -6.168) 6.172 5.086 ( 0.608 0.000 7.106) 7.132 5.101 ( -0.951 0.000 6.832) 6.898 5.125 ( 1.014 0.000 7.904) 7.969 5.140 ( -0.498 0.000 7.966) 7.981 5.179 ( 0.569 0.000 11.120) 11.135 5.194 ( -1.054 0.000 10.865) 10.916 5.221 ( 0.400 0.000 6.494) 6.506 5.225 ( 0.017 0.000 6.601) 6.601 5.435 ( 1.238 0.000 1.410) 1.877 5.450 ( -0.308 0.000 1.599) 1.628 5.663 ( 0.572 0.000 -2.449) 2.515 5.678 ( -0.976 0.000 -2.227) 2.431 5.766 ( 0.354 0.000 -1.597) 1.636 5.766 ( 0.912 0.000 -0.152) 0.925 5.801 ( -0.695 0.000 -1.049) 1.258 5.820 ( -1.995 0.000 0.333) 2.022 5.871 ( 2.291 0.000 -1.595) 2.791 5.912 ( -1.930 0.000 -0.862) 2.114 6.092 ( 1.027 0.000 0.278) 1.064 6.110 ( -0.912 0.000 0.736) 1.172 6.320 ( 0.849 0.000 1.243) 1.506 6.334 ( -0.553 0.000 1.694) 1.782 6.575 ( 0.477 0.000 -1.642) 1.710 6.580 ( -0.039 0.000 -1.830) 1.830 6.745 ( 0.320 0.000 -9.195) 9.201 6.750 ( -0.155 0.000 -9.268) 9.270 6.765 ( 0.280 0.000 -9.522) 9.526 6.772 ( -0.403 0.000 -9.101) 9.110 7.088 ( 1.330 0.000 1.114) 1.735 7.112 ( -1.152 0.000 1.474) 1.870 7.324 ( 0.634 0.000 -2.265) 2.352 7.333 ( -0.385 0.000 -1.809) 1.849 7.345 ( 0.624 0.000 -3.637) 3.690 7.360 ( -0.882 0.000 -3.876) 3.975 7.549 ( 1.324 0.000 1.446) 1.961 7.576 ( -1.414 0.000 1.936) 2.397 7.605 ( 0.316 0.000 -2.581) 2.600 7.614 ( -0.622 0.000 -2.932) 2.997 7.651 ( 1.387 0.000 2.744) 3.074 7.674 ( -0.561 0.000 2.776) 2.832 7.692 ( -0.219 0.000 1.262) 1.281 7.698 ( -0.437 0.000 0.932) 1.029 8.087 ( 0.327 0.000 -1.374) 1.413 8.093 ( -0.349 0.000 -1.058) 1.114 ======================= Grid point 65 (28/48) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 0.000 3.154 16.192) 16.497 1.446 ( 0.000 2.621 15.290) 15.513 1.516 ( 0.000 -1.341 4.852) 5.034 1.537 ( 0.000 -2.888 7.829) 8.345 1.663 ( 0.000 0.638 9.774) 9.795 1.744 ( 0.000 -6.066 12.044) 13.485 1.905 ( 0.000 1.053 18.686) 18.716 1.907 ( 0.000 0.466 16.585) 16.591 2.194 ( 0.000 6.124 14.255) 15.514 2.212 ( 0.000 2.223 8.636) 8.917 2.271 ( 0.000 -2.162 7.839) 8.131 2.288 ( 0.000 -1.995 14.521) 14.657 2.527 ( 0.000 -0.977 6.341) 6.416 2.549 ( 0.000 -2.399 9.410) 9.711 2.643 ( 0.000 -1.082 7.341) 7.420 2.643 ( 0.000 -0.854 11.305) 11.337 2.771 ( 0.000 1.472 14.427) 14.502 2.793 ( 0.000 -0.750 14.806) 14.825 2.901 ( 0.000 3.005 3.349) 4.500 2.937 ( 0.000 -0.185 1.042) 1.059 3.142 ( 0.000 1.723 -1.714) 2.430 3.162 ( 0.000 0.489 -4.266) 4.294 3.231 ( 0.000 -0.642 5.672) 5.708 3.246 ( 0.000 -2.648 8.889) 9.275 3.421 ( 0.000 3.918 9.382) 10.167 3.498 ( 0.000 -2.790 9.619) 10.015 4.204 ( 0.000 0.073 -5.762) 5.763 4.211 ( 0.000 -0.534 -5.819) 5.843 4.266 ( 0.000 0.381 3.000) 3.024 4.271 ( 0.000 -0.073 2.045) 2.047 4.415 ( 0.000 0.056 -7.055) 7.055 4.423 ( 0.000 -0.677 -6.158) 6.195 4.505 ( 0.000 0.633 -6.754) 6.784 4.510 ( 0.000 0.154 -4.830) 4.832 5.080 ( 0.000 0.206 7.877) 7.880 5.090 ( 0.000 -0.635 7.709) 7.735 5.138 ( 0.000 0.468 8.561) 8.574 5.144 ( 0.000 0.094 7.502) 7.503 5.176 ( 0.000 0.907 10.284) 10.324 5.203 ( 0.000 -1.307 8.989) 9.084 5.209 ( 0.000 0.466 7.101) 7.117 5.222 ( 0.000 -0.537 8.073) 8.091 5.408 ( 0.000 0.868 1.284) 1.550 5.430 ( 0.000 -1.051 1.526) 1.852 5.673 ( 0.000 0.960 -2.636) 2.805 5.693 ( 0.000 -0.719 -2.102) 2.221 5.768 ( 0.000 2.726 0.594) 2.790 5.792 ( 0.000 0.877 -2.052) 2.231 5.807 ( 0.000 0.048 -1.631) 1.632 5.840 ( 0.000 -2.998 0.363) 3.019 5.857 ( 0.000 1.223 -2.001) 2.346 5.904 ( 0.000 -2.575 -0.801) 2.697 6.089 ( 0.000 1.386 0.233) 1.406 6.118 ( 0.000 -1.064 1.001) 1.460 6.314 ( 0.000 1.152 1.391) 1.806 6.335 ( 0.000 -0.604 2.203) 2.285 6.563 ( 0.000 0.234 -1.793) 1.808 6.570 ( 0.000 -0.409 -2.061) 2.101 6.748 ( 0.000 0.851 -8.932) 8.972 6.751 ( 0.000 0.403 -9.797) 9.805 6.760 ( 0.000 -0.381 -9.617) 9.624 6.769 ( 0.000 -0.876 -8.611) 8.655 7.078 ( 0.000 1.643 0.691) 1.782 7.117 ( 0.000 -1.532 1.269) 1.989 7.313 ( 0.000 0.602 -2.289) 2.367 7.328 ( 0.000 -0.569 -2.810) 2.867 7.348 ( 0.000 0.595 -2.037) 2.122 7.367 ( 0.000 -0.936 -3.564) 3.685 7.543 ( 0.000 1.549 1.123) 1.913 7.580 ( 0.000 -1.562 1.626) 2.254 7.612 ( 0.000 0.084 -2.107) 2.108 7.615 ( 0.000 -0.054 -2.875) 2.876 7.650 ( 0.000 0.976 2.470) 2.656 7.663 ( 0.000 -0.113 2.519) 2.522 7.704 ( 0.000 0.004 0.811) 0.811 7.711 ( 0.000 -0.445 1.588) 1.649 8.085 ( 0.000 0.389 -1.463) 1.514 8.095 ( 0.000 -0.482 -0.950) 1.065 ======================= Grid point 66 (29/48) ======================= q-point: ( 0.20 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 0.891 2.490 16.363) 16.575 1.480 ( 2.737 1.678 13.462) 13.840 1.513 ( -0.256 -1.239 6.986) 7.100 1.541 ( 0.379 -1.859 5.255) 5.587 1.652 ( -0.731 1.393 10.527) 10.644 1.735 ( -1.036 -5.386 12.903) 14.020 1.886 ( -1.112 1.703 18.238) 18.351 1.911 ( -0.671 -0.216 17.359) 17.373 2.185 ( -0.399 5.138 12.205) 13.249 2.232 ( 1.780 1.149 11.549) 11.741 2.249 ( -1.616 -1.669 9.116) 9.407 2.297 ( 0.402 -2.492 12.862) 13.107 2.537 ( 0.946 0.744 8.129) 8.218 2.566 ( 1.397 -2.023 8.070) 8.436 2.626 ( -1.471 -0.644 10.697) 10.817 2.639 ( -0.700 -1.407 7.854) 8.009 2.778 ( 0.104 1.831 12.029) 12.168 2.796 ( 1.269 -0.517 16.407) 16.465 2.896 ( -0.396 2.108 2.736) 3.477 2.943 ( 0.155 -1.725 1.028) 2.014 3.153 ( 0.989 1.364 -1.400) 2.190 3.166 ( 0.436 0.639 -2.855) 2.957 3.243 ( 1.379 -0.160 7.914) 8.035 3.266 ( 1.952 -1.912 6.022) 6.613 3.400 ( -2.146 3.386 8.738) 9.613 3.465 ( -3.272 -2.325 8.503) 9.402 4.212 ( 0.727 0.029 -4.130) 4.193 4.218 ( 0.742 -0.471 -4.117) 4.210 4.261 ( -0.442 0.507 2.242) 2.341 4.269 ( -0.282 -0.170 1.900) 1.929 4.408 ( -0.580 0.089 -6.905) 6.930 4.416 ( -0.659 -0.555 -6.060) 6.121 4.503 ( -0.181 0.504 -7.043) 7.063 4.508 ( -0.210 0.064 -5.502) 5.507 5.081 ( 0.138 0.259 7.526) 7.531 5.092 ( 0.181 -0.729 7.437) 7.475 5.135 ( -0.133 0.820 7.963) 8.007 5.145 ( 0.044 -0.042 7.926) 7.926 5.178 ( 0.232 0.728 10.709) 10.736 5.200 ( -0.233 -1.027 9.923) 9.978 5.214 ( 0.308 0.129 6.862) 6.870 5.219 ( -0.140 -0.305 7.230) 7.237 5.418 ( 1.023 0.707 1.342) 1.830 5.437 ( 0.605 -0.871 1.568) 1.893 5.672 ( -0.031 0.974 -2.675) 2.847 5.690 ( -0.302 -0.540 -2.346) 2.426 5.756 ( -0.892 1.555 0.281) 1.815 5.790 ( -0.633 0.277 -1.545) 1.693 5.812 ( 0.062 -0.279 -0.682) 0.739 5.835 ( 0.377 -1.116 -0.927) 1.499 5.852 ( -0.464 1.242 -1.272) 1.837 5.902 ( -0.335 -2.555 -0.831) 2.708 6.091 ( 0.209 1.129 0.203) 1.166 6.114 ( -0.336 -0.854 0.799) 1.217 6.319 ( 0.449 0.972 1.477) 1.825 6.336 ( 0.065 -0.463 2.089) 2.140 6.566 ( 0.348 0.156 -1.806) 1.846 6.573 ( 0.227 -0.385 -2.026) 2.075 6.746 ( -0.063 0.513 -9.186) 9.200 6.754 ( 0.026 0.314 -9.492) 9.497 6.760 ( 0.104 -0.194 -9.412) 9.414 6.770 ( 0.050 -0.611 -8.896) 8.917 7.083 ( 0.529 1.343 0.848) 1.674 7.114 ( -0.233 -1.230 1.316) 1.816 7.317 ( 0.410 0.487 -2.282) 2.369 7.329 ( 0.161 -0.507 -2.576) 2.630 7.347 ( -0.098 0.580 -2.523) 2.590 7.363 ( -0.354 -0.799 -3.634) 3.738 7.545 ( 0.335 1.249 1.306) 1.837 7.576 ( -0.319 -1.392 1.758) 2.265 7.609 ( -0.130 0.408 -2.511) 2.548 7.618 ( -0.022 -0.350 -2.915) 2.936 7.650 ( 0.121 1.068 2.653) 2.863 7.666 ( 0.332 -0.312 2.612) 2.651 7.702 ( -0.288 -0.085 0.940) 0.987 7.704 ( -0.589 -0.250 1.499) 1.630 8.085 ( 0.085 0.304 -1.420) 1.455 8.094 ( -0.126 -0.400 -1.005) 1.089 ======================= Grid point 67 (30/48) ======================= q-point: ( 0.40 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 1.661 1.008 15.432) 15.554 1.496 ( -1.110 -1.236 13.191) 13.295 1.532 ( 1.679 0.684 5.097) 5.410 1.546 ( -0.035 -0.481 2.708) 2.751 1.657 ( 1.756 1.645 13.373) 13.587 1.704 ( -2.376 -2.126 13.819) 14.182 1.871 ( -0.240 0.768 19.210) 19.227 1.885 ( -1.585 -0.204 18.646) 18.715 2.192 ( 1.143 2.477 11.096) 11.426 2.219 ( -1.531 -0.133 9.899) 10.018 2.270 ( 1.910 -0.577 12.292) 12.453 2.295 ( -0.707 -2.014 12.594) 12.774 2.557 ( 1.261 1.556 9.176) 9.392 2.581 ( -0.627 0.625 6.938) 6.995 2.603 ( 0.024 -1.932 10.686) 10.860 2.620 ( -1.186 -1.645 7.892) 8.148 2.791 ( 1.420 2.638 12.930) 13.273 2.814 ( -0.293 1.278 17.066) 17.116 2.899 ( 1.236 -1.433 0.193) 1.902 2.930 ( -1.496 -3.150 1.119) 3.662 3.172 ( 0.772 0.868 -1.190) 1.663 3.175 ( 0.348 0.743 -1.338) 1.570 3.285 ( 2.985 1.002 8.021) 8.616 3.315 ( 3.143 -1.309 5.095) 6.128 3.347 ( -3.129 2.268 8.005) 8.889 3.390 ( -4.372 -1.380 6.623) 8.055 4.227 ( 0.801 0.180 -0.842) 1.176 4.234 ( 0.479 -0.418 -0.706) 0.950 4.253 ( -0.198 0.416 0.743) 0.875 4.261 ( -0.618 -0.235 0.787) 1.027 4.399 ( -0.209 0.097 -6.656) 6.660 4.403 ( -0.554 -0.190 -6.272) 6.299 4.500 ( -0.018 0.170 -7.320) 7.322 4.503 ( -0.257 -0.023 -6.731) 6.736 5.086 ( 0.358 0.111 6.951) 6.962 5.092 ( -0.220 -0.452 6.859) 6.878 5.137 ( 0.295 0.649 8.026) 8.058 5.143 ( -0.289 0.087 8.122) 8.128 5.185 ( 0.428 0.438 10.910) 10.927 5.193 ( -0.470 -0.190 10.806) 10.818 5.218 ( 0.149 -0.215 6.517) 6.522 5.219 ( 0.030 -0.319 6.591) 6.598 5.438 ( 0.881 0.256 1.473) 1.735 5.446 ( 0.108 -0.364 1.577) 1.622 5.674 ( 0.278 0.790 -2.728) 2.854 5.682 ( -0.528 0.151 -2.713) 2.768 5.748 ( 0.211 -0.147 0.106) 0.279 5.765 ( -1.488 -1.218 -0.469) 1.979 5.818 ( 0.700 1.536 -0.853) 1.891 5.834 ( -0.860 0.780 -0.995) 1.530 5.862 ( 1.515 -0.350 -1.087) 1.897 5.888 ( -1.145 -1.841 -0.870) 2.336 6.096 ( 0.412 0.397 0.216) 0.611 6.106 ( -0.545 -0.376 0.442) 0.796 6.328 ( 0.483 0.513 1.657) 1.801 6.335 ( -0.212 -0.044 1.867) 1.879 6.573 ( 0.345 -0.042 -1.854) 1.886 6.576 ( 0.052 -0.260 -1.942) 1.960 6.747 ( 0.130 0.192 -9.214) 9.217 6.751 ( -0.257 -0.057 -9.258) 9.262 6.765 ( 0.327 0.120 -9.370) 9.376 6.769 ( -0.136 -0.199 -9.188) 9.191 7.095 ( 0.709 0.549 1.161) 1.467 7.107 ( -0.532 -0.437 1.339) 1.506 7.326 ( 0.426 0.199 -2.086) 2.138 7.331 ( -0.067 -0.189 -1.909) 1.919 7.347 ( 0.228 0.248 -3.710) 3.725 7.355 ( -0.515 -0.378 -3.839) 3.892 7.556 ( 0.711 0.502 1.730) 1.937 7.568 ( -0.556 -0.567 1.971) 2.125 7.608 ( 0.012 0.205 -2.696) 2.704 7.612 ( -0.436 -0.153 -2.863) 2.900 7.659 ( 0.757 0.600 2.599) 2.773 7.670 ( -0.166 -0.341 2.661) 2.688 7.693 ( -0.286 0.082 1.216) 1.252 7.696 ( -0.379 -0.165 1.037) 1.116 8.088 ( 0.157 0.084 -1.302) 1.314 8.091 ( -0.183 -0.184 -1.143) 1.172 ======================= Grid point 75 (31/48) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 0.000 0.000 2.375) 2.375 1.615 ( 0.000 0.000 2.449) 2.449 1.701 ( 0.000 0.000 12.570) 12.570 1.737 ( 0.000 0.000 13.878) 13.878 1.888 ( 0.000 0.000 10.625) 10.625 2.082 ( 0.000 0.000 11.418) 11.418 2.225 ( 0.000 0.000 15.063) 15.063 2.299 ( 0.000 0.000 18.676) 18.676 2.389 ( 0.000 0.000 9.817) 9.817 2.402 ( 0.000 0.000 14.641) 14.641 2.446 ( 0.000 0.000 6.679) 6.679 2.558 ( 0.000 0.000 8.838) 8.838 2.656 ( 0.000 0.000 5.227) 5.227 2.686 ( 0.000 0.000 2.192) 2.192 2.735 ( 0.000 0.000 -3.689) 3.689 2.738 ( 0.000 0.000 -1.363) 1.363 2.814 ( 0.000 0.000 5.610) 5.610 2.843 ( 0.000 0.000 0.093) 0.093 2.982 ( 0.000 0.000 -4.415) 4.415 3.017 ( 0.000 0.000 -4.673) 4.673 3.197 ( 0.000 0.000 9.620) 9.620 3.206 ( 0.000 0.000 14.137) 14.137 3.409 ( 0.000 0.000 8.097) 8.097 3.453 ( 0.000 0.000 7.208) 7.208 3.474 ( 0.000 0.000 2.931) 2.931 3.629 ( 0.000 0.000 0.842) 0.842 4.080 ( 0.000 0.000 -5.816) 5.816 4.098 ( 0.000 0.000 -5.584) 5.584 4.185 ( 0.000 0.000 -8.386) 8.386 4.204 ( 0.000 0.000 -8.254) 8.254 4.250 ( 0.000 0.000 -8.453) 8.453 4.315 ( 0.000 0.000 -9.459) 9.459 4.410 ( 0.000 0.000 1.598) 1.598 4.521 ( 0.000 0.000 3.090) 3.090 5.217 ( 0.000 0.000 -0.370) 0.370 5.224 ( 0.000 0.000 0.444) 0.444 5.327 ( 0.000 0.000 13.767) 13.767 5.329 ( 0.000 0.000 11.468) 11.468 5.351 ( 0.000 0.000 12.965) 12.965 5.359 ( 0.000 0.000 11.127) 11.127 5.369 ( 0.000 0.000 8.537) 8.537 5.432 ( 0.000 0.000 9.087) 9.087 5.510 ( 0.000 0.000 7.573) 7.573 5.534 ( 0.000 0.000 6.054) 6.054 5.624 ( 0.000 0.000 -0.210) 0.210 5.650 ( 0.000 0.000 -2.541) 2.541 5.756 ( 0.000 0.000 -0.051) 0.051 5.768 ( 0.000 0.000 -0.591) 0.591 5.775 ( 0.000 0.000 1.865) 1.865 5.837 ( 0.000 0.000 2.637) 2.637 5.850 ( 0.000 0.000 -1.606) 1.606 5.905 ( 0.000 0.000 -2.932) 2.932 6.064 ( 0.000 0.000 -0.484) 0.484 6.145 ( 0.000 0.000 0.205) 0.205 6.338 ( 0.000 0.000 2.351) 2.351 6.404 ( 0.000 0.000 2.867) 2.867 6.524 ( 0.000 0.000 -11.701) 11.701 6.530 ( 0.000 0.000 -1.944) 1.944 6.531 ( 0.000 0.000 -11.298) 11.298 6.534 ( 0.000 0.000 -4.609) 4.609 6.571 ( 0.000 0.000 -7.569) 7.569 6.587 ( 0.000 0.000 -10.514) 10.514 7.073 ( 0.000 0.000 0.719) 0.719 7.159 ( 0.000 0.000 0.896) 0.896 7.296 ( 0.000 0.000 0.740) 0.740 7.302 ( 0.000 0.000 0.337) 0.337 7.334 ( 0.000 0.000 -0.121) 0.121 7.342 ( 0.000 0.000 0.328) 0.328 7.536 ( 0.000 0.000 0.867) 0.867 7.571 ( 0.000 0.000 -1.055) 1.055 7.572 ( 0.000 0.000 -0.695) 0.695 7.662 ( 0.000 0.000 1.711) 1.711 7.675 ( 0.000 0.000 2.302) 2.302 7.716 ( 0.000 0.000 2.499) 2.499 7.723 ( 0.000 0.000 0.859) 0.859 7.755 ( 0.000 0.000 1.714) 1.714 8.054 ( 0.000 0.000 -0.884) 0.884 8.095 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 76 (32/48) ======================= q-point: ( 0.20 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 0.135 0.000 2.503) 2.507 1.610 ( -0.528 0.000 2.529) 2.583 1.712 ( 1.093 0.000 12.317) 12.365 1.750 ( 0.920 0.000 12.351) 12.385 1.893 ( 0.984 0.000 12.410) 12.449 2.069 ( -1.598 0.000 11.995) 12.101 2.228 ( 0.112 0.000 15.213) 15.214 2.259 ( -2.672 0.000 16.939) 17.149 2.383 ( 0.124 0.000 11.576) 11.577 2.435 ( -1.006 0.000 6.892) 6.965 2.463 ( 4.249 0.000 13.579) 14.228 2.562 ( 0.224 0.000 8.791) 8.794 2.648 ( 0.083 0.000 5.084) 5.084 2.707 ( -2.880 0.000 -1.358) 3.185 2.708 ( 0.274 0.000 2.560) 2.574 2.741 ( 2.225 0.000 -2.251) 3.165 2.795 ( -1.819 0.000 5.626) 5.912 2.895 ( 5.218 0.000 -0.369) 5.231 2.960 ( -2.203 0.000 -3.467) 4.108 3.042 ( 2.584 0.000 -4.527) 5.212 3.195 ( -1.469 0.000 12.023) 12.113 3.207 ( 0.348 0.000 8.102) 8.109 3.411 ( 0.258 0.000 7.781) 7.786 3.448 ( -1.891 0.000 2.471) 3.112 3.454 ( -0.019 0.000 7.166) 7.166 3.571 ( -5.319 0.000 0.363) 5.331 4.115 ( 3.187 0.000 -5.151) 6.057 4.137 ( 3.189 0.000 -4.467) 5.489 4.180 ( -0.290 0.000 -8.107) 8.112 4.205 ( -0.040 0.000 -8.369) 8.369 4.252 ( 0.502 0.000 -7.374) 7.391 4.323 ( 1.045 0.000 -8.609) 8.672 4.395 ( -1.634 0.000 1.428) 2.170 4.498 ( -2.474 0.000 2.345) 3.408 5.213 ( -0.363 0.000 0.254) 0.443 5.220 ( -0.443 0.000 0.674) 0.806 5.328 ( 0.018 0.000 10.347) 10.347 5.334 ( 0.703 0.000 13.589) 13.608 5.349 ( -0.196 0.000 11.295) 11.297 5.362 ( 0.204 0.000 12.453) 12.454 5.376 ( 0.541 0.000 9.049) 9.065 5.418 ( -1.251 0.000 8.815) 8.903 5.520 ( 0.882 0.000 7.324) 7.377 5.540 ( 0.523 0.000 6.166) 6.188 5.623 ( -0.024 0.000 -0.301) 0.302 5.647 ( -0.311 0.000 -2.170) 2.192 5.754 ( -0.473 0.000 0.542) 0.719 5.763 ( 0.621 0.000 -0.276) 0.680 5.801 ( 1.832 0.000 0.308) 1.858 5.819 ( -1.581 0.000 2.517) 2.972 5.839 ( -1.094 0.000 -1.052) 1.518 5.901 ( -0.599 0.000 -2.369) 2.444 6.072 ( 0.812 0.000 -0.503) 0.955 6.137 ( -0.837 0.000 0.085) 0.841 6.346 ( 0.782 0.000 2.275) 2.406 6.399 ( -0.523 0.000 2.704) 2.754 6.522 ( -0.066 0.000 -8.941) 8.941 6.528 ( -0.159 0.000 -7.808) 7.809 6.539 ( 0.760 0.000 -4.658) 4.719 6.542 ( 0.612 0.000 -8.653) 8.675 6.571 ( -0.086 0.000 -7.146) 7.146 6.582 ( -0.444 0.000 -10.560) 10.570 7.084 ( 1.163 0.000 0.809) 1.417 7.154 ( -0.558 0.000 0.941) 1.094 7.300 ( 0.384 0.000 0.711) 0.808 7.304 ( 0.211 0.000 0.288) 0.357 7.330 ( -0.428 0.000 0.072) 0.434 7.337 ( -0.547 0.000 0.254) 0.603 7.548 ( 1.268 0.000 1.023) 1.629 7.570 ( -0.111 0.000 -1.078) 1.084 7.571 ( -0.080 0.000 -0.794) 0.798 7.650 ( -1.257 0.000 1.749) 2.154 7.682 ( 0.733 0.000 2.292) 2.407 7.718 ( 0.156 0.000 2.241) 2.246 7.723 ( -0.014 0.000 0.964) 0.965 7.747 ( -0.831 0.000 1.787) 1.971 8.058 ( 0.396 0.000 -0.794) 0.887 8.091 ( -0.417 0.000 -0.079) 0.425 ======================= Grid point 77 (33/48) ======================= q-point: ( 0.40 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 0.463 0.000 2.591) 2.632 1.598 ( -0.665 0.000 2.584) 2.668 1.735 ( 1.286 0.000 11.609) 11.680 1.754 ( -0.554 0.000 10.874) 10.888 1.939 ( 3.785 0.000 14.391) 14.880 2.016 ( -3.908 0.000 13.566) 14.118 2.227 ( -0.191 0.000 15.427) 15.428 2.228 ( -0.617 0.000 15.763) 15.775 2.391 ( 0.818 0.000 10.155) 10.188 2.412 ( -1.329 0.000 8.141) 8.249 2.534 ( 2.951 0.000 13.340) 13.662 2.562 ( -0.339 0.000 10.140) 10.146 2.653 ( -0.374 0.000 2.680) 2.706 2.658 ( -1.688 0.000 -1.342) 2.157 2.708 ( 1.380 0.000 3.282) 3.561 2.752 ( -2.677 0.000 5.176) 5.828 2.817 ( 4.814 0.000 -0.511) 4.841 2.902 ( -3.994 0.000 -1.548) 4.283 3.015 ( 7.059 0.000 1.323) 7.182 3.106 ( 4.095 0.000 -2.852) 4.990 3.135 ( -5.137 0.000 6.166) 8.026 3.181 ( -3.265 0.000 2.514) 4.121 3.423 ( 1.293 0.000 6.009) 6.146 3.433 ( 0.368 0.000 4.621) 4.635 3.449 ( -0.558 0.000 6.793) 6.816 3.474 ( -4.112 0.000 2.483) 4.804 4.168 ( 1.774 0.000 -5.933) 6.193 4.178 ( -0.027 0.000 -7.562) 7.562 4.180 ( 1.229 0.000 -6.415) 6.532 4.199 ( -0.653 0.000 -7.963) 7.990 4.287 ( 3.267 0.000 -2.145) 3.908 4.350 ( -3.089 0.000 0.693) 3.166 4.362 ( 3.211 0.000 -5.082) 6.012 4.434 ( -4.059 0.000 -0.304) 4.070 5.208 ( -0.076 0.000 0.933) 0.936 5.211 ( -0.395 0.000 0.980) 1.057 5.332 ( 0.450 0.000 9.454) 9.465 5.342 ( -0.533 0.000 9.750) 9.765 5.350 ( 0.870 0.000 13.344) 13.372 5.362 ( -0.322 0.000 13.452) 13.456 5.385 ( 0.480 0.000 9.176) 9.188 5.397 ( -0.878 0.000 8.644) 8.688 5.537 ( 0.836 0.000 6.791) 6.842 5.546 ( -0.050 0.000 6.364) 6.365 5.626 ( 0.465 0.000 -0.669) 0.815 5.638 ( -0.642 0.000 -1.364) 1.508 5.756 ( 0.644 0.000 0.431) 0.774 5.771 ( -0.342 0.000 -1.000) 1.057 5.795 ( -0.151 0.000 2.583) 2.588 5.813 ( -1.359 0.000 -0.034) 1.360 5.841 ( 2.129 0.000 -0.328) 2.154 5.879 ( -1.768 0.000 -1.423) 2.269 6.093 ( 1.275 0.000 -0.462) 1.356 6.117 ( -1.249 0.000 -0.229) 1.270 6.364 ( 1.097 0.000 2.246) 2.500 6.384 ( -0.971 0.000 2.414) 2.602 6.523 ( 0.115 0.000 -8.321) 8.322 6.525 ( -0.157 0.000 -7.764) 7.766 6.554 ( 0.775 0.000 -5.105) 5.163 6.555 ( 0.785 0.000 -9.486) 9.518 6.567 ( -0.380 0.000 -6.650) 6.661 6.571 ( -0.740 0.000 -10.686) 10.712 7.111 ( 1.576 0.000 0.971) 1.851 7.138 ( -1.191 0.000 1.014) 1.564 7.309 ( 0.528 0.000 0.510) 0.734 7.311 ( 0.608 0.000 0.297) 0.676 7.320 ( -0.636 0.000 0.380) 0.741 7.324 ( -0.749 0.000 0.190) 0.772 7.568 ( -0.049 0.000 -1.073) 1.074 7.569 ( -0.049 0.000 -0.903) 0.905 7.581 ( 1.977 0.000 1.292) 2.362 7.619 ( -1.976 0.000 1.647) 2.572 7.701 ( 1.263 0.000 2.192) 2.530 7.720 ( 0.014 0.000 1.801) 1.801 7.722 ( -0.052 0.000 1.272) 1.273 7.727 ( -1.211 0.000 1.925) 2.275 8.068 ( 0.650 0.000 -0.564) 0.860 8.081 ( -0.663 0.000 -0.291) 0.724 ======================= Grid point 80 (34/48) ======================= q-point: ( 0.00 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 0.000 0.367 2.716) 2.741 1.599 ( 0.000 -0.963 3.062) 3.210 1.722 ( 0.000 1.667 11.882) 11.999 1.749 ( 0.000 -0.116 11.754) 11.754 1.911 ( 0.000 2.860 12.942) 13.254 2.012 ( 0.000 -5.229 13.413) 14.397 2.233 ( 0.000 1.485 14.525) 14.601 2.278 ( 0.000 -1.946 16.406) 16.521 2.394 ( 0.000 0.823 9.644) 9.679 2.422 ( 0.000 -1.127 8.293) 8.369 2.491 ( 0.000 5.116 12.877) 13.857 2.561 ( 0.000 -0.409 10.415) 10.423 2.636 ( 0.000 -0.837 4.236) 4.318 2.665 ( 0.000 -3.047 3.278) 4.475 2.724 ( 0.000 0.867 0.933) 1.273 2.744 ( 0.000 -0.159 0.390) 0.421 2.808 ( 0.000 -0.088 -1.395) 1.398 2.821 ( 0.000 -1.296 -1.918) 2.315 3.007 ( 0.000 1.595 -4.045) 4.348 3.025 ( 0.000 0.126 -3.966) 3.968 3.203 ( 0.000 0.372 10.705) 10.712 3.206 ( 0.000 0.036 13.056) 13.056 3.403 ( 0.000 -0.284 7.730) 7.735 3.411 ( 0.000 -1.237 6.880) 6.990 3.545 ( 0.000 3.626 3.376) 4.954 3.609 ( 0.000 -1.934 1.849) 2.676 4.082 ( 0.000 0.275 -5.705) 5.711 4.092 ( 0.000 -0.481 -5.597) 5.618 4.190 ( 0.000 0.428 -8.448) 8.458 4.200 ( 0.000 -0.355 -8.406) 8.413 4.263 ( 0.000 1.179 -8.259) 8.343 4.295 ( 0.000 -1.458 -8.412) 8.537 4.442 ( 0.000 2.390 1.174) 2.663 4.496 ( 0.000 -2.129 2.262) 3.107 5.217 ( 0.000 0.045 -0.111) 0.119 5.220 ( 0.000 -0.261 0.240) 0.354 5.318 ( 0.000 -0.308 12.176) 12.180 5.321 ( 0.000 -0.454 11.194) 11.203 5.360 ( 0.000 0.569 13.088) 13.100 5.367 ( 0.000 0.107 12.359) 12.360 5.381 ( 0.000 1.097 8.792) 8.860 5.412 ( 0.000 -1.498 8.996) 9.120 5.516 ( 0.000 0.378 7.197) 7.207 5.526 ( 0.000 -0.524 6.385) 6.406 5.639 ( 0.000 1.082 -0.404) 1.155 5.655 ( 0.000 -0.061 -1.508) 1.510 5.772 ( 0.000 1.268 -0.515) 1.369 5.784 ( 0.000 1.547 -0.941) 1.811 5.785 ( 0.000 0.543 1.173) 1.293 5.825 ( 0.000 -1.928 -0.748) 2.068 5.833 ( 0.000 -0.126 2.004) 2.008 5.862 ( 0.000 -2.767 -2.149) 3.504 6.094 ( 0.000 1.943 -0.179) 1.952 6.131 ( 0.000 -1.249 0.140) 1.257 6.362 ( 0.000 1.733 2.397) 2.958 6.395 ( 0.000 -0.948 2.792) 2.948 6.519 ( 0.000 -0.166 -5.649) 5.652 6.523 ( 0.000 -0.366 -6.341) 6.352 6.544 ( 0.000 1.105 -9.510) 9.574 6.547 ( 0.000 0.712 -7.639) 7.672 6.563 ( 0.000 -0.589 -8.051) 8.073 6.573 ( 0.000 -1.129 -10.647) 10.707 7.094 ( 0.000 1.773 0.720) 1.913 7.138 ( 0.000 -1.794 0.805) 1.967 7.297 ( 0.000 0.125 0.614) 0.627 7.300 ( 0.000 -0.113 0.417) 0.432 7.333 ( 0.000 -0.074 0.007) 0.075 7.335 ( 0.000 -0.349 0.214) 0.409 7.569 ( 0.000 1.752 -0.059) 1.753 7.572 ( 0.000 0.007 -0.824) 0.824 7.573 ( 0.000 0.829 0.337) 0.895 7.627 ( 0.000 -2.315 1.857) 2.968 7.693 ( 0.000 0.884 1.771) 1.979 7.710 ( 0.000 -0.576 1.687) 1.782 7.730 ( 0.000 0.670 1.685) 1.813 7.747 ( 0.000 -0.691 1.754) 1.885 8.064 ( 0.000 0.834 -0.614) 1.035 8.085 ( 0.000 -0.854 -0.176) 0.872 ======================= Grid point 81 (35/48) ======================= q-point: ( 0.20 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 0.137 0.371 2.676) 2.705 1.599 ( -0.098 -0.756 2.774) 2.877 1.729 ( 0.631 1.325 11.883) 11.974 1.753 ( 0.204 -0.409 11.298) 11.308 1.921 ( 1.116 2.808 13.683) 14.013 2.009 ( -0.472 -4.414 13.497) 14.208 2.233 ( 0.050 1.275 14.961) 15.015 2.264 ( -1.164 -0.768 16.145) 16.206 2.390 ( -0.235 0.507 9.523) 9.540 2.414 ( -0.855 -1.481 8.021) 8.201 2.506 ( 1.582 3.540 13.198) 13.756 2.562 ( 0.084 -0.704 10.710) 10.733 2.653 ( 1.364 0.448 3.834) 4.094 2.681 ( 0.254 -0.560 3.380) 3.435 2.709 ( -0.590 -1.410 -0.194) 1.541 2.724 ( -1.656 -1.796 1.066) 2.666 2.803 ( 0.938 2.490 -0.355) 2.684 2.865 ( 2.768 -2.552 -1.588) 4.086 2.999 ( -0.211 2.458 -2.362) 3.415 3.037 ( 1.437 -0.809 -3.378) 3.759 3.199 ( -1.166 0.343 10.813) 10.881 3.206 ( -0.267 -0.198 8.731) 8.737 3.408 ( 0.346 -0.038 7.185) 7.194 3.416 ( 0.538 -0.845 6.417) 6.494 3.510 ( -2.874 2.681 3.145) 5.033 3.556 ( -4.621 -1.371 1.337) 5.002 4.118 ( 3.135 0.361 -4.980) 5.896 4.129 ( 3.086 -0.551 -4.659) 5.616 4.188 ( -0.065 0.532 -8.074) 8.091 4.199 ( -0.006 -0.430 -8.218) 8.229 4.267 ( 0.487 1.223 -7.381) 7.497 4.300 ( 0.619 -1.606 -7.482) 7.677 4.427 ( -1.544 2.275 0.763) 2.853 4.476 ( -2.098 -1.856 1.677) 3.265 5.213 ( -0.324 0.088 0.429) 0.545 5.217 ( -0.342 -0.216 0.523) 0.661 5.323 ( 0.283 -0.285 10.431) 10.439 5.323 ( 0.439 -0.408 11.704) 11.720 5.361 ( 0.092 0.620 12.901) 12.916 5.368 ( 0.011 0.149 12.918) 12.918 5.382 ( 0.215 0.718 8.669) 8.702 5.405 ( -0.618 -1.061 8.791) 8.877 5.523 ( 0.749 0.340 7.002) 7.050 5.533 ( 0.660 -0.499 6.398) 6.451 5.636 ( -0.219 0.966 -0.516) 1.117 5.650 ( -0.445 -0.087 -1.409) 1.481 5.759 ( -0.770 1.045 0.322) 1.337 5.791 ( -0.010 1.196 -1.243) 1.725 5.793 ( 0.066 -0.801 0.227) 0.835 5.810 ( 0.135 -0.018 0.866) 0.877 5.836 ( -0.233 -0.150 0.870) 0.913 5.863 ( -0.044 -2.587 -1.737) 3.116 6.094 ( 0.063 1.520 -0.246) 1.541 6.125 ( -0.637 -1.061 0.023) 1.238 6.367 ( 0.466 1.486 2.341) 2.812 6.393 ( -0.176 -0.677 2.665) 2.756 6.520 ( 0.143 -0.127 -5.949) 5.952 6.525 ( 0.150 -0.501 -5.584) 5.609 6.538 ( -0.237 0.872 -10.411) 10.450 6.556 ( 0.317 0.177 -7.226) 7.235 6.562 ( 0.025 -0.272 -9.292) 9.296 6.575 ( 0.162 -0.628 -9.504) 9.526 7.102 ( 0.752 1.446 0.808) 1.819 7.137 ( -0.110 -1.436 0.875) 1.685 7.301 ( 0.331 0.083 0.568) 0.663 7.303 ( 0.247 -0.076 0.363) 0.446 7.329 ( -0.360 -0.028 0.154) 0.393 7.332 ( -0.357 -0.278 0.219) 0.502 7.570 ( 0.017 0.252 -0.852) 0.889 7.571 ( -0.091 0.010 -0.847) 0.852 7.577 ( 0.464 1.852 1.136) 2.221 7.624 ( -0.451 -1.935 1.761) 2.655 7.696 ( 0.317 0.840 1.881) 2.084 7.712 ( 0.172 -0.538 1.674) 1.767 7.728 ( -0.189 0.480 1.650) 1.729 7.741 ( -0.631 -0.529 1.792) 1.972 8.066 ( 0.165 0.657 -0.584) 0.894 8.082 ( -0.240 -0.709 -0.228) 0.783 ======================= Grid point 82 (36/48) ======================= q-point: ( 0.40 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 0.281 0.200 2.524) 2.547 1.595 ( -0.273 -0.250 2.489) 2.516 1.742 ( 0.722 0.523 11.576) 11.610 1.752 ( -0.298 -0.270 11.098) 11.105 1.952 ( 2.104 1.226 14.271) 14.477 1.989 ( -1.616 -1.890 13.888) 14.109 2.235 ( 0.209 0.909 15.663) 15.690 2.244 ( -0.837 0.372 15.947) 15.974 2.390 ( 0.244 0.027 9.323) 9.327 2.398 ( -0.635 -0.793 8.529) 8.590 2.539 ( 1.602 0.615 12.349) 12.467 2.559 ( -0.552 -0.708 11.222) 11.258 2.658 ( -0.507 0.980 -0.712) 1.313 2.667 ( -1.007 0.909 1.250) 1.845 2.704 ( 0.747 -0.826 3.733) 3.896 2.719 ( -0.284 -2.302 4.188) 4.788 2.840 ( 2.783 1.996 -0.436) 3.453 2.884 ( -1.241 -1.586 -1.490) 2.505 3.036 ( 4.347 1.712 2.274) 5.196 3.079 ( 2.216 -1.894 1.551) 3.302 3.154 ( -3.036 1.109 2.599) 4.147 3.174 ( -3.112 -0.645 2.273) 3.907 3.411 ( 0.212 -0.058 5.053) 5.058 3.422 ( -0.431 -0.938 4.939) 5.046 3.472 ( -0.711 1.321 5.214) 5.425 3.485 ( -2.096 0.252 4.169) 4.673 4.162 ( 0.919 -0.182 -6.688) 6.754 4.165 ( 0.463 -0.476 -6.725) 6.758 4.198 ( 0.972 0.759 -6.787) 6.898 4.205 ( 0.365 0.157 -6.935) 6.946 4.293 ( 2.391 0.680 -3.030) 3.919 4.318 ( 0.729 -1.542 -3.112) 3.549 4.394 ( -1.022 1.598 -1.149) 2.218 4.424 ( -3.126 -0.958 -0.358) 3.289 5.208 ( -0.099 0.073 1.004) 1.012 5.210 ( -0.292 -0.073 0.983) 1.028 5.330 ( 0.404 -0.124 9.737) 9.746 5.332 ( 0.266 -0.386 10.209) 10.220 5.362 ( -0.002 0.470 13.115) 13.124 5.365 ( -0.294 0.126 13.134) 13.138 5.388 ( 0.316 0.232 8.928) 8.937 5.394 ( -0.421 -0.237 8.650) 8.663 5.539 ( 0.684 0.133 6.710) 6.746 5.543 ( 0.228 -0.238 6.503) 6.511 5.634 ( 0.062 0.528 -0.847) 1.000 5.640 ( -0.538 0.042 -1.180) 1.297 5.752 ( 0.153 0.198 0.540) 0.595 5.766 ( -1.297 -0.789 0.277) 1.543 5.808 ( 0.926 1.349 0.094) 1.639 5.823 ( -0.453 0.647 -0.346) 0.862 5.833 ( 1.074 -0.555 0.505) 1.310 5.855 ( -0.904 -1.794 -1.044) 2.264 6.098 ( 0.420 0.472 -0.299) 0.699 6.110 ( -0.802 -0.521 -0.199) 0.977 6.377 ( 0.606 0.846 2.315) 2.539 6.387 ( -0.451 0.023 2.441) 2.482 6.523 ( 0.162 0.031 -6.455) 6.457 6.526 ( -0.088 -0.058 -5.357) 5.358 6.539 ( 0.445 -0.193 -10.699) 10.710 6.550 ( -0.577 -0.832 -9.163) 9.218 6.570 ( 0.513 0.491 -8.145) 8.176 6.576 ( -0.086 0.014 -8.385) 8.386 7.118 ( 0.892 0.570 0.960) 1.429 7.132 ( -0.495 -0.528 0.984) 1.221 7.309 ( 0.450 0.006 0.377) 0.587 7.309 ( 0.439 -0.082 0.244) 0.509 7.321 ( -0.445 0.080 0.430) 0.624 7.323 ( -0.538 -0.092 0.340) 0.643 7.569 ( -0.022 0.044 -1.077) 1.078 7.569 ( -0.059 0.013 -1.045) 1.047 7.591 ( 0.977 0.831 1.531) 1.997 7.610 ( -0.976 -0.753 1.644) 2.055 7.706 ( 0.776 0.416 2.004) 2.188 7.716 ( 0.154 -0.358 1.739) 1.782 7.724 ( -0.273 0.095 1.581) 1.607 7.726 ( -0.815 -0.080 1.792) 1.970 8.070 ( 0.307 0.209 -0.493) 0.617 8.076 ( -0.353 -0.313 -0.355) 0.590 ======================= Grid point 90 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.000 0.000 1.607) 1.607 1.658 ( 0.000 0.000 1.618) 1.618 1.899 ( 0.000 0.000 6.856) 6.856 1.958 ( 0.000 0.000 7.605) 7.605 2.095 ( 0.000 0.000 9.500) 9.500 2.311 ( 0.000 0.000 11.154) 11.154 2.474 ( 0.000 0.000 8.596) 8.596 2.530 ( 0.000 0.000 6.083) 6.083 2.565 ( 0.000 0.000 5.439) 5.439 2.577 ( 0.000 0.000 -4.952) 4.952 2.628 ( 0.000 0.000 4.655) 4.655 2.648 ( 0.000 0.000 13.108) 13.108 2.672 ( 0.000 0.000 -1.139) 1.139 2.707 ( 0.000 0.000 0.434) 0.434 2.728 ( 0.000 0.000 -0.277) 0.277 2.731 ( 0.000 0.000 1.216) 1.216 2.815 ( 0.000 0.000 -1.140) 1.140 2.855 ( 0.000 0.000 -6.297) 6.297 2.889 ( 0.000 0.000 1.227) 1.227 3.004 ( 0.000 0.000 3.175) 3.175 3.369 ( 0.000 0.000 6.415) 6.415 3.415 ( 0.000 0.000 7.154) 7.154 3.491 ( 0.000 0.000 -0.639) 0.639 3.528 ( 0.000 0.000 3.673) 3.673 3.572 ( 0.000 0.000 4.131) 4.131 3.598 ( 0.000 0.000 -3.117) 3.117 3.991 ( 0.000 0.000 -2.427) 2.427 4.008 ( 0.000 0.000 -2.842) 2.842 4.016 ( 0.000 0.000 -7.070) 7.070 4.033 ( 0.000 0.000 -7.273) 7.273 4.093 ( 0.000 0.000 -6.580) 6.580 4.133 ( 0.000 0.000 -7.997) 7.997 4.425 ( 0.000 0.000 -0.081) 0.081 4.570 ( 0.000 0.000 1.459) 1.459 5.179 ( 0.000 0.000 -1.838) 1.838 5.216 ( 0.000 0.000 -0.577) 0.577 5.502 ( 0.000 0.000 4.549) 4.549 5.550 ( 0.000 0.000 4.433) 4.433 5.567 ( 0.000 0.000 2.674) 2.674 5.575 ( 0.000 0.000 7.270) 7.270 5.577 ( 0.000 0.000 9.995) 9.995 5.634 ( 0.000 0.000 6.522) 6.522 5.639 ( 0.000 0.000 4.745) 4.745 5.649 ( 0.000 0.000 4.410) 4.410 5.655 ( 0.000 0.000 8.557) 8.557 5.678 ( 0.000 0.000 11.029) 11.029 5.778 ( 0.000 0.000 5.093) 5.093 5.791 ( 0.000 0.000 3.629) 3.629 5.828 ( 0.000 0.000 1.823) 1.823 5.847 ( 0.000 0.000 -2.545) 2.545 5.866 ( 0.000 0.000 5.251) 5.251 5.925 ( 0.000 0.000 4.595) 4.595 6.045 ( 0.000 0.000 -1.229) 1.229 6.140 ( 0.000 0.000 -0.721) 0.721 6.270 ( 0.000 0.000 -13.365) 13.365 6.285 ( 0.000 0.000 -12.818) 12.818 6.328 ( 0.000 0.000 -11.830) 11.830 6.362 ( 0.000 0.000 -11.303) 11.303 6.377 ( 0.000 0.000 1.341) 1.341 6.449 ( 0.000 0.000 1.281) 1.281 6.484 ( 0.000 0.000 -2.177) 2.177 6.520 ( 0.000 0.000 -1.260) 1.260 7.083 ( 0.000 0.000 0.281) 0.281 7.173 ( 0.000 0.000 0.474) 0.474 7.318 ( 0.000 0.000 1.053) 1.053 7.328 ( 0.000 0.000 1.639) 1.639 7.347 ( 0.000 0.000 0.120) 0.120 7.354 ( 0.000 0.000 1.400) 1.400 7.552 ( 0.000 0.000 0.615) 0.615 7.568 ( 0.000 0.000 0.155) 0.155 7.569 ( 0.000 0.000 0.435) 0.435 7.690 ( 0.000 0.000 0.991) 0.991 7.712 ( 0.000 0.000 1.315) 1.315 7.737 ( 0.000 0.000 0.487) 0.487 7.756 ( 0.000 0.000 1.392) 1.392 7.782 ( 0.000 0.000 0.904) 0.904 8.043 ( 0.000 0.000 -0.304) 0.304 8.098 ( 0.000 0.000 0.186) 0.186 ======================= Grid point 91 (38/48) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 0.237 0.000 1.642) 1.659 1.653 ( -0.472 0.000 1.640) 1.707 1.909 ( 0.947 0.000 6.907) 6.972 1.954 ( -0.417 0.000 7.545) 7.557 2.122 ( 2.739 0.000 9.704) 10.084 2.303 ( -0.996 0.000 11.114) 11.158 2.473 ( -0.427 0.000 7.746) 7.758 2.494 ( -2.974 0.000 6.600) 7.239 2.558 ( -0.351 0.000 -0.224) 0.416 2.575 ( 0.063 0.000 1.936) 1.937 2.594 ( -1.523 0.000 5.259) 5.475 2.672 ( -1.724 0.000 2.333) 2.901 2.712 ( 3.582 0.000 -0.560) 3.625 2.714 ( 2.538 0.000 8.970) 9.322 2.720 ( 1.083 0.000 1.589) 1.923 2.785 ( 2.662 0.000 2.034) 3.350 2.851 ( -0.611 0.000 -4.998) 5.035 2.852 ( 4.882 0.000 -2.873) 5.664 2.876 ( -1.117 0.000 1.260) 1.684 3.008 ( 0.614 0.000 1.824) 1.924 3.320 ( -6.904 0.000 2.815) 7.455 3.369 ( -5.291 0.000 4.798) 7.142 3.475 ( 0.476 0.000 0.755) 0.892 3.530 ( 0.162 0.000 3.780) 3.783 3.551 ( -2.821 0.000 -1.272) 3.095 3.569 ( -0.345 0.000 4.012) 4.027 4.016 ( 0.108 0.000 -6.885) 6.886 4.017 ( 1.528 0.000 -3.942) 4.228 4.032 ( -0.092 0.000 -7.318) 7.318 4.041 ( 0.937 0.000 -4.460) 4.557 4.141 ( 5.905 0.000 -3.461) 6.845 4.172 ( 4.575 0.000 -5.802) 7.388 4.406 ( -2.022 0.000 -0.230) 2.036 4.539 ( -3.376 0.000 1.295) 3.616 5.180 ( 0.108 0.000 -1.755) 1.759 5.210 ( -0.600 0.000 -0.717) 0.935 5.499 ( -0.183 0.000 4.789) 4.793 5.543 ( -0.810 0.000 4.139) 4.217 5.557 ( -0.523 0.000 5.026) 5.053 5.560 ( -1.205 0.000 6.823) 6.929 5.596 ( 1.292 0.000 6.954) 7.073 5.633 ( 0.417 0.000 6.852) 6.864 5.643 ( 0.404 0.000 5.108) 5.124 5.654 ( -0.226 0.000 3.939) 3.946 5.661 ( 0.579 0.000 8.759) 8.779 5.680 ( 0.290 0.000 11.867) 11.871 5.782 ( 0.306 0.000 4.383) 4.394 5.786 ( -0.396 0.000 3.616) 3.638 5.826 ( -0.147 0.000 1.746) 1.752 5.837 ( -0.829 0.000 -1.455) 1.675 5.873 ( 0.739 0.000 5.161) 5.214 5.922 ( -0.418 0.000 4.211) 4.231 6.053 ( 0.876 0.000 -1.175) 1.466 6.130 ( -1.003 0.000 -0.721) 1.235 6.275 ( 0.481 0.000 -13.187) 13.196 6.288 ( 0.359 0.000 -12.802) 12.807 6.325 ( -0.237 0.000 -11.734) 11.736 6.351 ( -0.837 0.000 -9.990) 10.025 6.388 ( 0.873 0.000 -0.182) 0.891 6.443 ( -0.592 0.000 1.172) 1.313 6.489 ( 0.435 0.000 -2.200) 2.243 6.517 ( -0.274 0.000 -1.491) 1.516 7.096 ( 1.292 0.000 0.325) 1.333 7.169 ( -0.502 0.000 0.488) 0.701 7.321 ( 0.289 0.000 1.047) 1.086 7.330 ( 0.213 0.000 1.636) 1.650 7.343 ( -0.429 0.000 0.333) 0.543 7.353 ( -0.142 0.000 1.399) 1.406 7.564 ( 0.281 0.000 0.251) 0.376 7.566 ( -0.282 0.000 0.328) 0.433 7.567 ( 0.949 0.000 0.509) 1.077 7.678 ( -1.284 0.000 0.971) 1.610 7.719 ( 0.668 0.000 1.277) 1.441 7.739 ( 0.210 0.000 0.586) 0.623 7.754 ( -0.190 0.000 1.279) 1.293 7.776 ( -0.679 0.000 0.969) 1.183 8.048 ( 0.546 0.000 -0.252) 0.602 8.092 ( -0.547 0.000 0.143) 0.566 ======================= Grid point 92 (39/48) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 0.487 0.000 1.687) 1.756 1.643 ( -0.631 0.000 1.679) 1.794 1.928 ( 1.027 0.000 7.128) 7.201 1.944 ( -0.661 0.000 7.410) 7.439 2.189 ( 4.204 0.000 10.134) 10.972 2.264 ( -3.339 0.000 10.790) 11.295 2.453 ( -0.920 0.000 6.275) 6.342 2.457 ( -0.921 0.000 6.322) 6.389 2.561 ( 0.543 0.000 -4.582) 4.614 2.573 ( -0.788 0.000 0.446) 0.906 2.585 ( 1.163 0.000 9.184) 9.257 2.623 ( -2.752 0.000 5.641) 6.276 2.748 ( 1.536 0.000 2.909) 3.289 2.754 ( 1.087 0.000 6.543) 6.633 2.782 ( 2.958 0.000 -0.506) 3.001 2.826 ( -1.995 0.000 -1.157) 2.306 2.826 ( 2.196 0.000 4.204) 4.743 2.857 ( -1.030 0.000 1.856) 2.123 2.993 ( 9.042 0.000 -2.108) 9.285 3.049 ( 4.926 0.000 -1.929) 5.291 3.156 ( -9.152 0.000 -1.463) 9.268 3.211 ( -10.369 0.000 -0.401) 10.377 3.509 ( 2.203 0.000 2.696) 3.481 3.530 ( -0.273 0.000 3.789) 3.799 3.533 ( 0.380 0.000 2.696) 2.723 3.555 ( -1.314 0.000 3.529) 3.766 4.021 ( 0.416 0.000 -6.677) 6.690 4.027 ( -0.112 0.000 -6.395) 6.396 4.031 ( 0.154 0.000 -6.958) 6.960 4.039 ( -0.544 0.000 -5.831) 5.856 4.257 ( 5.713 0.000 -1.873) 6.013 4.304 ( 8.330 0.000 -0.984) 8.388 4.349 ( -4.090 0.000 -0.768) 4.162 4.446 ( -6.500 0.000 0.682) 6.536 5.185 ( 0.429 0.000 -1.491) 1.552 5.196 ( -0.758 0.000 -1.084) 1.322 5.500 ( 0.483 0.000 5.037) 5.060 5.518 ( -1.403 0.000 4.919) 5.115 5.549 ( -0.139 0.000 5.297) 5.298 5.550 ( -0.220 0.000 4.951) 4.955 5.620 ( 1.226 0.000 5.981) 6.106 5.641 ( -0.969 0.000 6.033) 6.111 5.644 ( 0.543 0.000 5.727) 5.752 5.649 ( 0.096 0.000 5.870) 5.871 5.673 ( 0.687 0.000 9.602) 9.627 5.682 ( -0.196 0.000 10.881) 10.883 5.782 ( -0.011 0.000 2.983) 2.983 5.785 ( -0.131 0.000 2.889) 2.892 5.823 ( -0.148 0.000 1.919) 1.924 5.824 ( -0.379 0.000 0.947) 1.020 5.890 ( 1.033 0.000 4.632) 4.745 5.909 ( -0.899 0.000 4.089) 4.187 6.076 ( 1.491 0.000 -1.005) 1.798 6.105 ( -1.560 0.000 -0.800) 1.753 6.286 ( 0.583 0.000 -12.900) 12.913 6.293 ( -0.048 0.000 -12.812) 12.813 6.324 ( 0.253 0.000 -11.458) 11.460 6.335 ( -0.824 0.000 -10.900) 10.931 6.406 ( 1.099 0.000 0.395) 1.167 6.427 ( -1.051 0.000 0.889) 1.377 6.499 ( 0.621 0.000 -2.179) 2.266 6.510 ( -0.506 0.000 -1.930) 1.995 7.125 ( 1.698 0.000 0.417) 1.748 7.153 ( -1.194 0.000 0.484) 1.289 7.326 ( 0.285 0.000 0.940) 0.982 7.334 ( -0.482 0.000 0.643) 0.804 7.338 ( 0.573 0.000 1.624) 1.722 7.348 ( -0.428 0.000 1.557) 1.615 7.561 ( -0.161 0.000 0.121) 0.201 7.561 ( -0.160 0.000 0.034) 0.164 7.602 ( 2.256 0.000 0.770) 2.384 7.645 ( -2.150 0.000 0.892) 2.328 7.735 ( 1.024 0.000 1.104) 1.506 7.745 ( 0.401 0.000 0.893) 0.979 7.749 ( -0.385 0.000 0.997) 1.069 7.759 ( -1.034 0.000 1.140) 1.539 8.062 ( 0.882 0.000 -0.122) 0.890 8.079 ( -0.883 0.000 0.029) 0.883 ======================= Grid point 95 (40/48) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.000 0.633 1.701) 1.815 1.648 ( 0.000 -0.811 1.733) 1.913 1.914 ( 0.000 1.225 6.832) 6.941 1.944 ( 0.000 -1.236 7.102) 7.209 2.152 ( 0.000 4.787 10.442) 11.487 2.268 ( 0.000 -4.414 11.782) 12.582 2.456 ( 0.000 0.361 7.161) 7.170 2.496 ( 0.000 -2.410 5.909) 6.382 2.562 ( 0.000 0.139 3.775) 3.777 2.572 ( 0.000 -0.589 0.357) 0.688 2.651 ( 0.000 0.548 4.402) 4.436 2.659 ( 0.000 0.708 -0.238) 0.746 2.687 ( 0.000 0.605 2.685) 2.752 2.689 ( 0.000 -0.204 4.821) 4.826 2.741 ( 0.000 1.170 -1.858) 2.195 2.749 ( 0.000 1.074 -0.998) 1.467 2.802 ( 0.000 -0.560 2.233) 2.302 2.843 ( 0.000 -3.325 4.056) 5.245 2.907 ( 0.000 3.657 -3.940) 5.375 2.979 ( 0.000 -2.382 -0.037) 2.383 3.388 ( 0.000 1.318 6.698) 6.827 3.410 ( 0.000 -0.560 7.161) 7.183 3.497 ( 0.000 0.450 1.408) 1.478 3.512 ( 0.000 -0.954 2.886) 3.040 3.589 ( 0.000 1.194 1.556) 1.961 3.604 ( 0.000 0.010 -1.434) 1.434 3.994 ( 0.000 0.286 -2.524) 2.540 4.002 ( 0.000 -0.416 -2.776) 2.807 4.021 ( 0.000 0.366 -7.056) 7.065 4.029 ( 0.000 -0.318 -7.185) 7.192 4.103 ( 0.000 0.813 -6.968) 7.015 4.123 ( 0.000 -0.827 -7.682) 7.726 4.460 ( 0.000 2.911 0.260) 2.922 4.533 ( 0.000 -3.067 1.047) 3.240 5.185 ( 0.000 0.564 -1.583) 1.680 5.203 ( 0.000 -0.927 -0.963) 1.337 5.514 ( 0.000 1.047 4.682) 4.798 5.538 ( 0.000 -0.857 5.048) 5.120 5.540 ( 0.000 -0.500 6.530) 6.550 5.552 ( 0.000 -1.528 7.938) 8.083 5.625 ( 0.000 2.372 3.560) 4.278 5.641 ( 0.000 0.063 4.721) 4.721 5.642 ( 0.000 -0.143 5.183) 5.185 5.652 ( 0.000 0.682 3.427) 3.494 5.671 ( 0.000 0.518 10.362) 10.375 5.672 ( 0.000 -0.414 13.882) 13.888 5.771 ( 0.000 0.128 1.711) 1.715 5.800 ( 0.000 -2.184 -1.197) 2.491 5.802 ( 0.000 0.632 4.499) 4.544 5.820 ( 0.000 -1.055 3.197) 3.366 5.888 ( 0.000 1.298 4.292) 4.484 5.914 ( 0.000 -0.928 4.482) 4.577 6.079 ( 0.000 2.355 -1.091) 2.595 6.124 ( 0.000 -1.447 -0.799) 1.653 6.284 ( 0.000 0.866 -13.292) 13.321 6.289 ( 0.000 0.275 -12.936) 12.939 6.326 ( 0.000 0.137 -11.627) 11.628 6.346 ( 0.000 -1.268 -11.437) 11.507 6.397 ( 0.000 1.605 0.990) 1.885 6.433 ( 0.000 -1.372 0.860) 1.619 6.492 ( 0.000 0.681 -1.595) 1.734 6.510 ( 0.000 -0.807 -1.260) 1.496 7.104 ( 0.000 1.802 0.291) 1.826 7.150 ( 0.000 -1.920 0.381) 1.957 7.320 ( 0.000 0.164 1.062) 1.074 7.325 ( 0.000 -0.260 1.259) 1.286 7.345 ( 0.000 0.019 0.715) 0.715 7.350 ( 0.000 -0.302 1.237) 1.274 7.563 ( 0.000 0.292 0.183) 0.344 7.567 ( 0.000 -0.087 0.169) 0.190 7.596 ( 0.000 2.671 0.938) 2.831 7.658 ( 0.000 -2.472 1.123) 2.715 7.721 ( 0.000 0.515 0.908) 1.044 7.732 ( 0.000 -0.438 0.628) 0.766 7.763 ( 0.000 0.541 1.239) 1.352 7.776 ( 0.000 -0.535 1.010) 1.143 8.057 ( 0.000 1.176 -0.133) 1.183 8.085 ( 0.000 -1.089 0.103) 1.094 ======================= Grid point 96 (41/48) ======================= q-point: ( 0.20 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 0.080 0.506 1.693) 1.769 1.645 ( -0.267 -0.657 1.708) 1.849 1.920 ( 0.659 0.969 6.912) 7.010 1.943 ( -0.028 -0.910 7.184) 7.241 2.169 ( 1.651 3.917 10.447) 11.279 2.264 ( -0.555 -3.735 11.517) 12.120 2.457 ( -0.003 0.613 6.811) 6.838 2.491 ( -0.537 -1.470 6.261) 6.453 2.554 ( -1.097 -0.219 0.378) 1.180 2.558 ( -0.060 -0.462 3.615) 3.645 2.635 ( -1.755 2.047 4.088) 4.897 2.662 ( -1.588 -0.564 1.212) 2.076 2.703 ( 1.752 -0.439 3.765) 4.176 2.707 ( 2.134 -0.572 1.466) 2.651 2.740 ( 1.780 2.071 2.074) 3.429 2.795 ( 2.780 0.669 -0.463) 2.897 2.809 ( 0.623 -2.512 2.659) 3.711 2.838 ( 0.073 -1.771 0.093) 1.774 2.921 ( 1.901 3.551 -2.515) 4.748 2.988 ( 1.198 -2.039 -0.163) 2.370 3.343 ( -6.378 1.492 3.979) 7.664 3.366 ( -5.628 -0.453 4.922) 7.491 3.482 ( 0.029 0.711 1.090) 1.301 3.505 ( -0.369 -1.345 1.796) 2.274 3.568 ( -1.595 0.764 1.564) 2.361 3.575 ( -0.889 0.153 2.485) 2.644 4.015 ( 0.307 0.128 -5.569) 5.579 4.020 ( 0.290 -0.171 -5.990) 6.000 4.033 ( 0.962 0.329 -5.818) 5.906 4.040 ( 1.255 -0.158 -5.286) 5.436 4.144 ( 5.085 0.399 -4.153) 6.578 4.160 ( 4.390 -0.867 -5.339) 6.966 4.441 ( -1.981 2.790 0.181) 3.426 4.507 ( -2.744 -2.641 0.947) 3.924 5.185 ( 0.022 0.483 -1.544) 1.618 5.200 ( -0.321 -0.735 -1.037) 1.311 5.511 ( -0.173 1.009 5.003) 5.106 5.534 ( -0.296 -0.807 4.826) 4.902 5.542 ( -0.007 0.011 6.420) 6.420 5.559 ( 0.590 -1.486 8.451) 8.601 5.608 ( -1.189 1.937 3.694) 4.338 5.636 ( -0.576 -0.575 5.118) 5.183 5.648 ( 0.434 0.054 4.595) 4.615 5.653 ( 0.111 0.257 2.812) 2.826 5.674 ( 0.252 0.347 11.213) 11.221 5.677 ( 0.480 0.221 12.469) 12.480 5.778 ( 0.546 0.157 2.001) 2.080 5.796 ( -0.225 0.400 2.906) 2.942 5.802 ( -0.081 -1.298 1.403) 1.913 5.821 ( -0.007 -1.193 2.508) 2.778 5.889 ( 0.089 1.072 4.341) 4.472 5.911 ( -0.346 -0.827 4.303) 4.396 6.080 ( 0.101 1.866 -1.021) 2.129 6.116 ( -0.749 -1.226 -0.795) 1.642 6.286 ( 0.218 0.698 -13.059) 13.079 6.292 ( 0.241 0.174 -12.894) 12.897 6.325 ( -0.085 0.193 -11.620) 11.622 6.340 ( -0.472 -0.902 -11.134) 11.181 6.403 ( 0.600 1.305 0.674) 1.587 6.433 ( -0.105 -1.030 0.969) 1.418 6.492 ( 0.105 0.472 -1.894) 1.955 6.508 ( -0.210 -0.746 -1.527) 1.712 7.113 ( 0.881 1.473 0.336) 1.749 7.150 ( -0.012 -1.536 0.416) 1.592 7.323 ( 0.287 0.147 1.078) 1.126 7.327 ( 0.277 -0.205 1.339) 1.383 7.343 ( -0.256 0.113 0.772) 0.821 7.348 ( -0.158 -0.330 1.264) 1.316 7.563 ( -0.064 0.081 0.165) 0.195 7.565 ( -0.192 -0.063 0.126) 0.238 7.600 ( 0.462 2.346 0.877) 2.547 7.653 ( -0.630 -2.047 1.028) 2.375 7.725 ( 0.474 0.442 0.978) 1.173 7.735 ( 0.295 -0.372 0.709) 0.853 7.760 ( -0.312 0.441 1.187) 1.304 7.770 ( -0.558 -0.439 1.042) 1.261 8.059 ( 0.212 0.927 -0.121) 0.959 8.081 ( -0.327 -0.907 0.072) 0.966 ======================= Grid point 97 (42/48) ======================= q-point: ( 0.40 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.218 0.166 1.674) 1.696 1.639 ( -0.335 -0.275 1.673) 1.728 1.934 ( 0.634 0.400 7.113) 7.152 1.942 ( -0.220 -0.250 7.250) 7.258 2.207 ( 2.238 1.488 10.592) 10.928 2.244 ( -1.585 -1.579 11.003) 11.229 2.458 ( 0.367 0.997 6.361) 6.449 2.474 ( -1.147 0.206 6.335) 6.441 2.554 ( 1.100 0.002 -1.441) 1.813 2.568 ( 0.888 -0.936 -0.163) 1.301 2.596 ( -1.787 1.064 6.251) 6.588 2.614 ( -2.624 -0.548 6.100) 6.663 2.740 ( 1.828 -0.463 3.323) 3.821 2.747 ( 1.581 -0.773 2.950) 3.435 2.773 ( 0.685 0.166 2.063) 2.180 2.794 ( -1.471 -1.513 2.349) 3.158 2.836 ( 1.978 0.631 0.234) 2.090 2.857 ( 0.213 -0.669 0.480) 0.851 3.013 ( 8.011 1.690 -1.815) 8.386 3.045 ( 5.619 -0.770 -1.496) 5.866 3.181 ( -9.464 1.589 -0.260) 9.600 3.205 ( -10.131 -0.563 -0.054) 10.146 3.502 ( 1.164 -0.207 3.324) 3.528 3.508 ( 0.312 -0.809 3.419) 3.528 3.557 ( 0.081 0.936 2.922) 3.070 3.564 ( -0.549 0.295 2.985) 3.050 4.016 ( 0.089 -0.157 -6.118) 6.121 4.019 ( -0.160 -0.358 -6.289) 6.301 4.042 ( 0.126 0.490 -7.015) 7.033 4.045 ( -0.180 0.246 -6.940) 6.946 4.251 ( 5.123 -0.139 -1.879) 5.458 4.267 ( 4.995 -1.638 -1.683) 5.520 4.395 ( -2.033 2.416 0.092) 3.159 4.435 ( -4.653 -1.108 0.607) 4.821 5.187 ( 0.195 0.205 -1.418) 1.446 5.193 ( -0.392 -0.266 -1.221) 1.309 5.512 ( 0.391 0.889 5.033) 5.126 5.524 ( -0.718 0.133 4.591) 4.649 5.546 ( 0.527 0.268 7.110) 7.135 5.559 ( -0.663 -0.153 8.232) 8.260 5.602 ( 0.632 -0.148 3.330) 3.393 5.620 ( -1.070 -1.150 4.333) 4.609 5.655 ( 0.286 0.041 4.382) 4.391 5.657 ( 0.115 0.110 3.966) 3.969 5.680 ( 0.288 0.328 10.828) 10.837 5.683 ( 0.043 0.138 11.703) 11.704 5.785 ( 0.243 0.359 3.040) 3.071 5.791 ( -0.369 0.718 3.642) 3.731 5.807 ( 0.614 -0.919 1.383) 1.770 5.817 ( -0.401 -0.937 1.597) 1.894 5.893 ( 0.387 0.305 4.297) 4.325 5.902 ( -0.539 -0.460 4.143) 4.203 6.085 ( 0.527 0.692 -0.854) 1.218 6.099 ( -0.929 -0.501 -0.779) 1.312 6.291 ( 0.274 0.331 -12.771) 12.778 6.295 ( -0.022 0.049 -12.757) 12.757 6.325 ( 0.172 0.173 -11.498) 11.501 6.331 ( -0.440 -0.299 -11.255) 11.267 6.416 ( 0.707 0.726 0.764) 1.269 6.428 ( -0.471 -0.149 1.026) 1.138 6.496 ( 0.305 -0.062 -2.270) 2.292 6.503 ( -0.344 -0.527 -2.061) 2.155 7.132 ( 0.994 0.578 0.423) 1.225 7.146 ( -0.456 -0.571 0.457) 0.862 7.329 ( 0.367 0.233 1.075) 1.160 7.335 ( 0.401 -0.196 1.562) 1.625 7.337 ( -0.299 0.211 0.775) 0.857 7.344 ( -0.373 -0.325 1.352) 1.440 7.561 ( -0.088 0.026 0.078) 0.121 7.561 ( -0.139 -0.003 0.065) 0.154 7.615 ( 1.048 0.963 0.829) 1.647 7.636 ( -1.107 -0.781 0.888) 1.620 7.738 ( 0.790 0.181 1.023) 1.305 7.742 ( 0.455 -0.197 0.919) 1.045 7.752 ( -0.465 0.210 1.041) 1.159 7.756 ( -0.828 -0.184 1.114) 1.400 8.065 ( 0.407 0.307 -0.076) 0.515 8.074 ( -0.478 -0.395 -0.001) 0.620 ======================= Grid point 105 (43/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 -0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 -0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 -0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 -0.000) 0.000 3.516 ( 0.000 0.000 -0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 -0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 5.550 ( 0.000 0.000 -0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.636 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 5.684 ( 0.000 0.000 -0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 5.815 ( 0.000 0.000 -0.000) 0.000 5.862 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 -0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 5.963 ( 0.000 0.000 -0.000) 0.000 5.974 ( 0.000 0.000 -0.000) 0.000 6.018 ( 0.000 0.000 -0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.091 ( 0.000 0.000 -0.000) 0.000 6.093 ( 0.000 0.000 0.000) 0.000 6.130 ( 0.000 0.000 -0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 6.391 ( 0.000 0.000 0.000) 0.000 6.460 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 0.000 0.000) 0.000 6.507 ( 0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 0.000) 0.000 7.178 ( 0.000 0.000 0.000) 0.000 7.329 ( 0.000 0.000 0.000) 0.000 7.348 ( 0.000 0.000 0.000) 0.000 7.348 ( 0.000 0.000 0.000) 0.000 7.371 ( 0.000 0.000 0.000) 0.000 7.559 ( 0.000 0.000 0.000) 0.000 7.571 ( 0.000 0.000 0.000) 0.000 7.575 ( 0.000 0.000 0.000) 0.000 7.700 ( 0.000 0.000 0.000) 0.000 7.726 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 7.770 ( 0.000 0.000 0.000) 0.000 7.791 ( 0.000 0.000 0.000) 0.000 8.040 ( 0.000 0.000 0.000) 0.000 8.100 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 107 (44/48) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 0.268 0.000 0.000) 0.268 1.671 ( -0.448 0.000 0.000) 0.448 1.980 ( 1.085 0.000 0.000) 1.085 2.034 ( -0.174 0.000 0.000) 0.174 2.245 ( 2.645 0.000 -0.000) 2.645 2.481 ( -0.806 0.000 0.000) 0.806 2.496 ( 0.190 0.000 0.000) 0.190 2.517 ( -4.426 0.000 -0.000) 4.426 2.543 ( -1.166 0.000 0.000) 1.166 2.562 ( -2.860 0.000 0.000) 2.860 2.666 ( 2.143 0.000 0.000) 2.143 2.704 ( 4.198 0.000 0.000) 4.198 2.734 ( 1.999 0.000 -0.000) 1.999 2.760 ( -0.442 0.000 0.000) 0.442 2.782 ( 0.259 0.000 -0.000) 0.259 2.784 ( 5.124 0.000 0.000) 5.124 2.815 ( 1.803 0.000 0.000) 1.803 2.840 ( -1.790 0.000 -0.000) 1.790 2.865 ( 2.850 0.000 0.000) 2.850 3.046 ( -0.615 0.000 0.000) 0.615 3.340 ( -10.654 0.000 0.000) 10.654 3.413 ( -9.768 0.000 -0.000) 9.768 3.481 ( 2.566 0.000 0.000) 2.566 3.540 ( 0.992 0.000 0.000) 0.992 3.567 ( 0.264 0.000 0.000) 0.264 3.610 ( -0.486 0.000 0.000) 0.486 3.940 ( 0.243 0.000 0.000) 0.243 3.952 ( -0.021 0.000 0.000) 0.021 3.974 ( -0.939 0.000 0.000) 0.939 3.992 ( -0.473 0.000 0.000) 0.473 4.100 ( 7.167 0.000 0.000) 7.167 4.115 ( 8.837 0.000 0.000) 8.837 4.401 ( -2.210 0.000 0.000) 2.210 4.551 ( -3.527 0.000 0.000) 3.527 5.161 ( 0.194 0.000 0.000) 0.194 5.202 ( -0.766 0.000 0.000) 0.766 5.550 ( 0.094 0.000 -0.000) 0.094 5.562 ( -0.063 0.000 0.000) 0.063 5.582 ( -0.717 0.000 0.000) 0.717 5.613 ( -1.922 0.000 0.000) 1.922 5.677 ( 0.240 0.000 0.000) 0.240 5.688 ( 0.280 0.000 0.000) 0.280 5.689 ( 0.496 0.000 -0.000) 0.496 5.689 ( 0.631 0.000 0.000) 0.631 5.754 ( 0.628 0.000 0.000) 0.628 5.808 ( -0.694 0.000 -0.000) 0.694 5.864 ( 0.311 0.000 0.000) 0.311 5.915 ( -1.048 0.000 -0.000) 1.048 5.938 ( -0.142 0.000 -0.000) 0.142 5.958 ( -0.471 0.000 -0.000) 0.471 5.971 ( 1.072 0.000 0.000) 1.072 5.980 ( 0.611 0.000 -0.000) 0.611 6.027 ( 0.859 0.000 -0.000) 0.859 6.053 ( 0.553 0.000 0.000) 0.553 6.089 ( -0.403 0.000 0.000) 0.403 6.100 ( 0.867 0.000 -0.000) 0.867 6.123 ( -0.763 0.000 0.000) 0.763 6.187 ( -1.301 0.000 0.000) 1.301 6.398 ( 0.699 0.000 0.000) 0.699 6.455 ( -0.656 0.000 0.000) 0.656 6.464 ( 0.432 0.000 0.000) 0.432 6.501 ( -0.533 0.000 0.000) 0.533 7.099 ( 1.336 0.000 0.000) 1.336 7.174 ( -0.498 0.000 0.000) 0.498 7.333 ( 0.280 0.000 0.000) 0.280 7.346 ( -0.242 0.000 0.000) 0.242 7.349 ( 0.207 0.000 0.000) 0.207 7.370 ( -0.092 0.000 0.000) 0.092 7.567 ( -0.168 0.000 0.000) 0.168 7.571 ( -0.399 0.000 0.000) 0.399 7.574 ( 1.389 0.000 0.000) 1.389 7.688 ( -1.316 0.000 0.000) 1.316 7.732 ( 0.594 0.000 0.000) 0.594 7.745 ( 0.347 0.000 0.000) 0.347 7.767 ( -0.309 0.000 0.000) 0.309 7.785 ( -0.601 0.000 0.000) 0.601 8.046 ( 0.601 0.000 0.000) 0.601 8.094 ( -0.592 0.000 0.000) 0.592 ======================= Grid point 109 (45/48) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 0.499 0.000 0.000) 0.499 1.660 ( -0.612 0.000 0.000) 0.612 2.005 ( 1.350 0.000 -0.000) 1.350 2.025 ( -0.809 0.000 0.000) 0.809 2.316 ( 4.887 0.000 -0.000) 4.887 2.418 ( -5.760 0.000 0.000) 5.760 2.478 ( 0.645 0.000 0.000) 0.645 2.502 ( 0.307 0.000 0.000) 0.307 2.508 ( -2.191 0.000 0.000) 2.191 2.520 ( -1.134 0.000 0.000) 1.134 2.714 ( 2.788 0.000 -0.000) 2.788 2.760 ( 0.358 0.000 -0.000) 0.358 2.764 ( -2.258 0.000 0.000) 2.258 2.765 ( 0.428 0.000 0.000) 0.428 2.775 ( 2.124 0.000 -0.000) 2.124 2.808 ( -1.485 0.000 0.000) 1.485 2.849 ( 5.754 0.000 0.000) 5.754 2.905 ( 0.689 0.000 0.000) 0.689 2.965 ( 10.454 0.000 0.000) 10.454 3.043 ( 1.485 0.000 0.000) 1.485 3.132 ( -10.201 0.000 0.000) 10.201 3.200 ( -12.138 0.000 -0.000) 12.138 3.536 ( 2.944 0.000 0.000) 2.944 3.562 ( 1.164 0.000 0.000) 1.164 3.568 ( -0.359 0.000 0.000) 0.359 3.590 ( -1.731 0.000 0.000) 1.731 3.945 ( 0.321 0.000 0.000) 0.321 3.956 ( -0.858 0.000 0.000) 0.858 3.959 ( 0.820 0.000 0.000) 0.820 3.977 ( -1.025 0.000 -0.000) 1.025 4.232 ( 6.642 0.000 0.000) 6.642 4.297 ( 9.542 0.000 0.000) 9.542 4.338 ( -4.567 0.000 0.000) 4.567 4.453 ( -6.934 0.000 0.000) 6.934 5.168 ( 0.628 0.000 0.000) 0.628 5.184 ( -1.013 0.000 0.000) 1.013 5.557 ( 0.719 0.000 -0.000) 0.719 5.563 ( 0.152 0.000 0.000) 0.152 5.569 ( -0.561 0.000 -0.000) 0.561 5.579 ( -1.599 0.000 0.000) 1.599 5.682 ( 0.324 0.000 0.000) 0.324 5.688 ( -0.217 0.000 0.000) 0.217 5.698 ( 0.347 0.000 -0.000) 0.347 5.699 ( 0.279 0.000 0.000) 0.279 5.770 ( 1.040 0.000 0.000) 1.040 5.791 ( -1.077 0.000 -0.000) 1.077 5.874 ( 0.799 0.000 0.000) 0.799 5.893 ( -1.189 0.000 0.000) 1.189 5.939 ( 0.288 0.000 -0.000) 0.288 5.948 ( -0.548 0.000 -0.000) 0.548 5.989 ( 0.618 0.000 0.000) 0.618 5.991 ( 0.348 0.000 -0.000) 0.348 6.045 ( 0.966 0.000 -0.000) 0.966 6.058 ( -0.285 0.000 0.000) 0.285 6.087 ( 0.518 0.000 0.000) 0.518 6.104 ( -1.117 0.000 0.000) 1.117 6.123 ( 1.555 0.000 -0.000) 1.555 6.156 ( -1.881 0.000 0.000) 1.881 6.415 ( 1.160 0.000 0.000) 1.160 6.438 ( -1.145 0.000 0.000) 1.145 6.475 ( 0.711 0.000 0.000) 0.711 6.489 ( -0.762 0.000 0.000) 0.762 7.129 ( 1.749 0.000 0.000) 1.749 7.158 ( -1.222 0.000 0.000) 1.222 7.337 ( 0.158 0.000 0.000) 0.158 7.341 ( -0.264 0.000 0.000) 0.264 7.357 ( 0.565 0.000 0.000) 0.565 7.366 ( -0.360 0.000 0.000) 0.360 7.563 ( -0.156 0.000 0.000) 0.156 7.564 ( -0.276 0.000 0.000) 0.276 7.610 ( 2.319 0.000 0.000) 2.319 7.654 ( -2.209 0.000 0.000) 2.209 7.746 ( 0.828 0.000 0.000) 0.828 7.755 ( 0.679 0.000 0.000) 0.679 7.759 ( -0.569 0.000 0.000) 0.569 7.771 ( -0.918 0.000 0.000) 0.918 8.061 ( 0.965 0.000 0.000) 0.965 8.079 ( -0.960 0.000 0.000) 0.960 ======================= Grid point 115 (46/48) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 0.000 0.688 0.000) 0.688 1.666 ( 0.000 -0.764 0.000) 0.764 1.985 ( 0.000 1.340 0.000) 1.340 2.019 ( 0.000 -1.391 0.000) 1.391 2.285 ( 0.000 5.702 -0.000) 5.702 2.446 ( 0.000 -7.984 -0.000) 7.984 2.510 ( 0.000 1.359 -0.000) 1.359 2.515 ( 0.000 1.770 0.000) 1.770 2.542 ( 0.000 -1.149 0.000) 1.149 2.565 ( 0.000 -2.236 0.000) 2.236 2.662 ( 0.000 1.584 0.000) 1.584 2.674 ( 0.000 0.843 0.000) 0.843 2.698 ( 0.000 -1.332 -0.000) 1.332 2.698 ( 0.000 -1.324 -0.000) 1.324 2.796 ( 0.000 1.595 0.000) 1.595 2.797 ( 0.000 1.762 -0.000) 1.762 2.820 ( 0.000 -0.640 -0.000) 0.640 2.838 ( 0.000 -1.707 0.000) 1.707 2.888 ( 0.000 4.957 0.000) 4.957 2.997 ( 0.000 -4.428 0.000) 4.428 3.469 ( 0.000 1.208 0.000) 1.208 3.492 ( 0.000 2.061 -0.000) 2.061 3.502 ( 0.000 -1.710 -0.000) 1.710 3.520 ( 0.000 -0.207 0.000) 0.207 3.585 ( 0.000 1.190 0.000) 1.190 3.606 ( 0.000 -0.678 0.000) 0.678 3.942 ( 0.000 0.283 0.000) 0.283 3.949 ( 0.000 -0.305 0.000) 0.305 3.988 ( 0.000 0.209 0.000) 0.209 3.993 ( 0.000 -0.198 0.000) 0.198 4.010 ( 0.000 0.386 -0.000) 0.386 4.021 ( 0.000 -0.517 0.000) 0.517 4.460 ( 0.000 3.258 0.000) 3.258 4.542 ( 0.000 -3.422 0.000) 3.422 5.168 ( 0.000 0.807 0.000) 0.807 5.193 ( 0.000 -1.239 0.000) 1.239 5.568 ( 0.000 1.668 -0.000) 1.668 5.571 ( 0.000 0.640 0.000) 0.640 5.585 ( 0.000 -0.487 0.000) 0.487 5.621 ( 0.000 -2.943 0.000) 2.943 5.655 ( 0.000 1.427 0.000) 1.427 5.683 ( 0.000 0.063 0.000) 0.063 5.683 ( 0.000 0.003 0.000) 0.003 5.684 ( 0.000 -0.815 -0.000) 0.815 5.755 ( 0.000 0.716 0.000) 0.716 5.783 ( 0.000 -1.751 0.000) 1.751 5.890 ( 0.000 1.583 0.000) 1.583 5.918 ( 0.000 -0.830 -0.000) 0.830 5.942 ( 0.000 0.301 0.000) 0.301 5.952 ( 0.000 -0.452 -0.000) 0.452 5.974 ( 0.000 0.914 -0.000) 0.914 5.989 ( 0.000 0.117 -0.000) 0.117 6.025 ( 0.000 0.597 0.000) 0.597 6.039 ( 0.000 -0.590 0.000) 0.590 6.103 ( 0.000 0.809 0.000) 0.809 6.114 ( 0.000 2.299 -0.000) 2.299 6.122 ( 0.000 -0.732 -0.000) 0.732 6.173 ( 0.000 -2.312 0.000) 2.312 6.406 ( 0.000 1.262 0.000) 1.262 6.437 ( 0.000 -1.338 0.000) 1.338 6.478 ( 0.000 0.879 0.000) 0.879 6.498 ( 0.000 -0.766 0.000) 0.766 7.107 ( 0.000 1.822 0.000) 1.822 7.153 ( 0.000 -1.991 0.000) 1.991 7.331 ( 0.000 0.128 0.000) 0.128 7.336 ( 0.000 -0.405 0.000) 0.405 7.357 ( 0.000 0.340 0.000) 0.340 7.365 ( 0.000 -0.412 0.000) 0.412 7.567 ( 0.000 0.264 0.000) 0.264 7.570 ( 0.000 -0.067 0.000) 0.067 7.606 ( 0.000 2.758 0.000) 2.758 7.670 ( 0.000 -2.513 0.000) 2.513 7.730 ( 0.000 0.331 0.000) 0.331 7.738 ( 0.000 -0.340 0.000) 0.340 7.775 ( 0.000 0.434 0.000) 0.434 7.786 ( 0.000 -0.434 0.000) 0.434 8.056 ( 0.000 1.303 0.000) 1.303 8.086 ( 0.000 -1.165 0.000) 1.165 ======================= Grid point 117 (47/48) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 0.075 0.536 0.000) 0.541 1.663 ( -0.282 -0.628 0.000) 0.688 1.993 ( 0.799 1.101 -0.000) 1.360 2.021 ( 0.144 -1.127 0.000) 1.136 2.301 ( 1.701 4.881 -0.000) 5.168 2.434 ( -1.302 -6.239 -0.000) 6.373 2.489 ( -1.186 0.969 0.000) 1.531 2.520 ( -1.777 -1.472 0.000) 2.308 2.522 ( 0.130 1.768 0.000) 1.772 2.557 ( -1.004 -0.918 0.000) 1.361 2.682 ( 1.927 1.415 0.000) 2.390 2.717 ( 1.832 -1.414 0.000) 2.315 2.720 ( 4.681 1.176 -0.000) 4.826 2.742 ( 2.727 -0.847 0.000) 2.856 2.788 ( -1.809 -0.158 0.000) 1.816 2.794 ( -0.461 1.041 -0.000) 1.139 2.796 ( 1.293 -0.756 0.000) 1.498 2.823 ( -1.493 -1.326 0.000) 1.997 2.924 ( 2.759 3.752 0.000) 4.657 3.004 ( 0.762 -3.218 0.000) 3.307 3.378 ( -10.187 2.417 0.000) 10.470 3.412 ( -9.974 -0.509 -0.000) 9.987 3.491 ( 2.148 0.876 0.000) 2.319 3.517 ( 1.394 -1.389 0.000) 1.968 3.587 ( 0.118 1.109 0.000) 1.115 3.605 ( -0.194 -0.518 0.000) 0.553 3.943 ( 0.122 0.183 0.000) 0.220 3.948 ( -0.025 -0.261 0.000) 0.262 3.979 ( -0.813 0.355 0.000) 0.887 3.988 ( -0.594 -0.354 0.000) 0.691 4.099 ( 7.191 0.033 0.000) 7.191 4.106 ( 7.876 -0.575 0.000) 7.897 4.441 ( -2.043 3.184 0.000) 3.783 4.515 ( -2.825 -2.957 0.000) 4.089 5.168 ( 0.055 0.682 0.000) 0.684 5.189 ( -0.414 -0.994 0.000) 1.077 5.569 ( -0.182 0.526 -0.000) 0.557 5.571 ( 0.339 1.861 0.000) 1.892 5.580 ( -0.513 -0.303 0.000) 0.596 5.622 ( -0.217 -1.549 0.000) 1.564 5.646 ( -0.568 0.441 0.000) 0.719 5.679 ( -0.551 -1.252 0.000) 1.368 5.687 ( 0.423 0.013 -0.000) 0.423 5.689 ( 0.473 -0.112 -0.000) 0.486 5.761 ( 0.541 0.633 0.000) 0.833 5.784 ( 0.061 -1.423 -0.000) 1.424 5.886 ( -0.418 1.265 0.000) 1.332 5.908 ( -0.913 -0.696 -0.000) 1.148 5.942 ( 0.099 0.496 0.000) 0.506 5.957 ( 0.403 -0.676 -0.000) 0.786 5.970 ( -0.374 0.873 -0.000) 0.950 5.988 ( -0.107 -0.317 -0.000) 0.334 6.034 ( 0.846 0.566 0.000) 1.018 6.047 ( 0.757 -0.504 0.000) 0.909 6.098 ( -0.529 0.764 0.000) 0.929 6.115 ( -0.679 -0.663 0.000) 0.948 6.121 ( 0.689 1.958 -0.000) 2.076 6.167 ( -0.547 -1.727 0.000) 1.812 6.412 ( 0.545 1.146 0.000) 1.269 6.439 ( 0.173 -1.169 0.000) 1.182 6.474 ( -0.333 0.760 0.000) 0.829 6.492 ( -0.511 -0.740 0.000) 0.900 7.116 ( 0.926 1.493 0.000) 1.756 7.154 ( 0.016 -1.594 0.000) 1.594 7.334 ( 0.301 0.149 0.000) 0.336 7.340 ( 0.349 -0.318 0.000) 0.472 7.355 ( -0.180 0.359 0.000) 0.402 7.364 ( -0.122 -0.445 0.000) 0.461 7.566 ( -0.103 0.046 0.000) 0.113 7.568 ( -0.223 -0.047 0.000) 0.228 7.609 ( 0.401 2.434 0.000) 2.466 7.663 ( -0.723 -2.068 0.000) 2.190 7.735 ( 0.523 0.276 0.000) 0.591 7.742 ( 0.399 -0.293 0.000) 0.495 7.772 ( -0.372 0.378 0.000) 0.531 7.781 ( -0.520 -0.371 0.000) 0.639 8.058 ( 0.226 1.028 0.000) 1.052 8.083 ( -0.358 -0.971 0.000) 1.035 ======================= Grid point 119 (48/48) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 0.211 0.159 0.000) 0.264 1.657 ( -0.342 -0.279 0.000) 0.441 2.010 ( 0.840 0.451 -0.000) 0.953 2.021 ( -0.249 -0.412 0.000) 0.482 2.345 ( 2.823 2.331 -0.000) 3.661 2.397 ( -2.571 -1.909 -0.000) 3.202 2.476 ( -0.030 0.231 0.000) 0.233 2.489 ( -1.315 -0.844 0.000) 1.563 2.524 ( 0.257 1.222 0.000) 1.249 2.536 ( -1.017 0.358 0.000) 1.078 2.725 ( 2.488 1.077 -0.000) 2.711 2.743 ( -0.230 -0.604 0.000) 0.647 2.755 ( -1.370 -1.236 0.000) 1.846 2.756 ( 1.882 -1.354 0.000) 2.319 2.771 ( -1.842 0.535 -0.000) 1.918 2.792 ( -1.644 -1.177 -0.000) 2.021 2.831 ( 5.787 0.649 0.000) 5.824 2.874 ( 2.343 -2.671 0.000) 3.553 3.000 ( 7.019 2.396 0.000) 7.417 3.038 ( 3.616 -0.757 0.000) 3.694 3.177 ( -10.014 2.315 0.000) 10.278 3.201 ( -11.504 -0.094 0.000) 11.505 3.535 ( 2.077 0.075 0.000) 2.079 3.544 ( 1.088 -0.747 0.000) 1.320 3.586 ( -0.119 0.804 0.000) 0.813 3.594 ( -0.919 0.095 0.000) 0.924 3.947 ( 0.339 0.124 0.000) 0.361 3.951 ( 0.268 -0.260 0.000) 0.373 3.964 ( -0.512 0.322 0.000) 0.604 3.972 ( -0.924 -0.388 -0.000) 1.002 4.228 ( 5.835 0.000 0.000) 5.835 4.249 ( 5.407 -2.001 0.000) 5.765 4.395 ( -1.774 2.836 0.000) 3.345 4.440 ( -4.843 -1.233 0.000) 4.998 5.171 ( 0.287 0.276 0.000) 0.398 5.179 ( -0.522 -0.376 0.000) 0.643 5.567 ( 0.001 0.287 -0.000) 0.287 5.571 ( -0.381 0.010 0.000) 0.381 5.583 ( 0.914 2.144 0.000) 2.330 5.604 ( -1.330 1.807 0.000) 2.244 5.649 ( 0.691 -2.223 -0.000) 2.327 5.665 ( -0.873 -1.981 0.000) 2.165 5.695 ( 0.324 -0.121 -0.000) 0.346 5.696 ( 0.184 -0.201 0.000) 0.272 5.773 ( 0.689 0.273 0.000) 0.741 5.783 ( -0.283 -0.550 -0.000) 0.619 5.881 ( 0.055 0.448 0.000) 0.452 5.890 ( -0.857 -0.320 0.000) 0.915 5.947 ( 0.413 0.694 -0.000) 0.807 5.956 ( -0.504 0.609 -0.000) 0.790 5.971 ( 0.583 -0.824 -0.000) 1.009 5.983 ( -0.506 -0.966 -0.000) 1.090 6.052 ( 1.001 0.576 0.000) 1.155 6.061 ( 0.415 -0.033 0.000) 0.416 6.087 ( -0.216 0.273 0.000) 0.348 6.099 ( -1.015 -0.503 0.000) 1.133 6.137 ( 0.939 1.031 -0.000) 1.395 6.154 ( -0.836 -0.347 0.000) 0.905 6.425 ( 0.844 0.763 0.000) 1.138 6.439 ( -0.428 -0.186 0.000) 0.467 6.471 ( 0.184 -0.016 0.000) 0.185 6.481 ( -0.675 -0.627 0.000) 0.921 7.136 ( 1.035 0.587 0.000) 1.190 7.151 ( -0.454 -0.594 0.000) 0.748 7.340 ( 0.334 0.315 0.000) 0.459 7.345 ( -0.032 0.182 0.000) 0.185 7.353 ( 0.248 -0.120 0.000) 0.276 7.360 ( -0.320 -0.455 0.000) 0.556 7.563 ( -0.125 0.034 0.000) 0.130 7.564 ( -0.174 -0.011 0.000) 0.174 7.623 ( 1.046 0.998 0.000) 1.446 7.645 ( -1.168 -0.793 0.000) 1.412 7.748 ( 0.749 0.154 0.000) 0.764 7.752 ( 0.598 -0.206 0.000) 0.633 7.763 ( -0.539 0.251 0.000) 0.595 7.768 ( -0.789 -0.209 0.000) 0.817 8.065 ( 0.441 0.344 0.000) 0.560 8.074 ( -0.523 -0.421 0.000) 0.671 =================== 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 3/16380 10.0 71.743 30.883 163.761 0.000 0.000 -0.000 3/16380 20.0 29.664 13.873 141.658 0.000 0.000 -0.000 3/16380 30.0 18.080 9.174 114.210 0.000 0.000 -0.000 3/16380 40.0 12.844 6.871 92.909 0.000 0.000 -0.000 3/16380 50.0 9.864 5.423 75.969 0.000 0.000 -0.000 3/16380 60.0 7.945 4.427 62.996 0.000 0.000 -0.000 3/16380 70.0 6.619 3.713 53.234 0.000 0.000 -0.000 3/16380 80.0 5.658 3.184 45.851 0.000 0.000 -0.000 3/16380 90.0 4.934 2.782 40.175 0.000 0.000 -0.000 3/16380 100.0 4.373 2.468 35.719 0.000 0.000 -0.000 3/16380 110.0 3.926 2.217 32.149 0.000 0.000 -0.000 3/16380 120.0 3.562 2.013 29.234 0.000 0.000 -0.000 3/16380 130.0 3.261 1.843 26.812 0.000 0.000 -0.000 3/16380 140.0 3.007 1.700 24.769 0.000 0.000 -0.000 3/16380 150.0 2.791 1.578 23.023 0.000 0.000 -0.000 3/16380 160.0 2.604 1.473 21.513 0.000 0.000 -0.000 3/16380 170.0 2.441 1.381 20.195 0.000 0.000 -0.000 3/16380 180.0 2.298 1.300 19.033 0.000 0.000 -0.000 3/16380 190.0 2.171 1.229 18.001 0.000 0.000 -0.000 3/16380 200.0 2.057 1.165 17.078 0.000 0.000 -0.000 3/16380 210.0 1.955 1.107 16.248 0.000 0.000 -0.000 3/16380 220.0 1.863 1.055 15.496 0.000 0.000 -0.000 3/16380 230.0 1.779 1.008 14.813 0.000 0.000 -0.000 3/16380 240.0 1.703 0.965 14.189 0.000 0.000 -0.000 3/16380 250.0 1.633 0.925 13.616 0.000 0.000 -0.000 3/16380 260.0 1.568 0.889 13.089 0.000 0.000 -0.000 3/16380 270.0 1.509 0.855 12.602 0.000 0.000 -0.000 3/16380 280.0 1.454 0.824 12.150 0.000 0.000 -0.000 3/16380 290.0 1.403 0.795 11.731 0.000 0.000 -0.000 3/16380 300.0 1.355 0.768 11.340 0.000 0.000 -0.000 3/16380 310.0 1.311 0.743 10.974 0.000 0.000 -0.000 3/16380 320.0 1.269 0.720 10.632 0.000 0.000 -0.000 3/16380 330.0 1.230 0.698 10.311 0.000 0.000 -0.000 3/16380 340.0 1.194 0.677 10.008 0.000 0.000 -0.000 3/16380 350.0 1.159 0.657 9.724 0.000 0.000 -0.000 3/16380 360.0 1.126 0.639 9.455 0.000 0.000 -0.000 3/16380 370.0 1.096 0.622 9.201 0.000 0.000 -0.000 3/16380 380.0 1.067 0.605 8.960 0.000 0.000 -0.000 3/16380 390.0 1.039 0.590 8.732 0.000 0.000 -0.000 3/16380 400.0 1.013 0.575 8.515 0.000 0.000 -0.000 3/16380 410.0 0.988 0.561 8.309 0.000 0.000 -0.000 3/16380 420.0 0.964 0.547 8.113 0.000 0.000 -0.000 3/16380 430.0 0.942 0.535 7.925 0.000 0.000 -0.000 3/16380 440.0 0.920 0.522 7.747 0.000 0.000 -0.000 3/16380 450.0 0.900 0.511 7.576 0.000 0.000 -0.000 3/16380 460.0 0.880 0.500 7.413 0.000 0.000 -0.000 3/16380 470.0 0.861 0.489 7.256 0.000 0.000 -0.000 3/16380 480.0 0.843 0.479 7.107 0.000 0.000 -0.000 3/16380 490.0 0.826 0.469 6.963 0.000 0.000 -0.000 3/16380 500.0 0.809 0.460 6.825 0.000 0.000 -0.000 3/16380 510.0 0.793 0.451 6.692 0.000 0.000 -0.000 3/16380 520.0 0.778 0.442 6.565 0.000 0.000 -0.000 3/16380 530.0 0.763 0.434 6.442 0.000 0.000 -0.000 3/16380 540.0 0.749 0.426 6.324 0.000 0.000 -0.000 3/16380 550.0 0.736 0.418 6.210 0.000 0.000 -0.000 3/16380 560.0 0.722 0.410 6.100 0.000 0.000 -0.000 3/16380 570.0 0.710 0.403 5.994 0.000 0.000 -0.000 3/16380 580.0 0.698 0.396 5.892 0.000 0.000 -0.000 3/16380 590.0 0.686 0.390 5.793 0.000 0.000 -0.000 3/16380 600.0 0.674 0.383 5.697 0.000 0.000 -0.000 3/16380 610.0 0.663 0.377 5.605 0.000 0.000 -0.000 3/16380 620.0 0.652 0.371 5.515 0.000 0.000 -0.000 3/16380 630.0 0.642 0.365 5.429 0.000 0.000 -0.000 3/16380 640.0 0.632 0.359 5.345 0.000 0.000 -0.000 3/16380 650.0 0.622 0.354 5.263 0.000 0.000 -0.000 3/16380 660.0 0.613 0.348 5.184 0.000 0.000 -0.000 3/16380 670.0 0.604 0.343 5.108 0.000 0.000 -0.000 3/16380 680.0 0.595 0.338 5.033 0.000 0.000 -0.000 3/16380 690.0 0.586 0.333 4.961 0.000 0.000 -0.000 3/16380 700.0 0.578 0.328 4.891 0.000 0.000 -0.000 3/16380 710.0 0.570 0.324 4.823 0.000 0.000 -0.000 3/16380 720.0 0.562 0.319 4.756 0.000 0.000 -0.000 3/16380 730.0 0.554 0.315 4.692 0.000 0.000 -0.000 3/16380 740.0 0.547 0.311 4.629 0.000 0.000 -0.000 3/16380 750.0 0.539 0.307 4.568 0.000 0.000 -0.000 3/16380 760.0 0.532 0.303 4.508 0.000 0.000 -0.000 3/16380 770.0 0.525 0.299 4.450 0.000 0.000 -0.000 3/16380 780.0 0.519 0.295 4.394 0.000 0.000 -0.000 3/16380 790.0 0.512 0.291 4.339 0.000 0.000 -0.000 3/16380 800.0 0.506 0.288 4.285 0.000 0.000 -0.000 3/16380 810.0 0.499 0.284 4.233 0.000 0.000 -0.000 3/16380 820.0 0.493 0.281 4.181 0.000 0.000 -0.000 3/16380 830.0 0.487 0.277 4.132 0.000 0.000 -0.000 3/16380 840.0 0.482 0.274 4.083 0.000 0.000 -0.000 3/16380 850.0 0.476 0.271 4.035 0.000 0.000 -0.000 3/16380 860.0 0.470 0.268 3.989 0.000 0.000 -0.000 3/16380 870.0 0.465 0.264 3.943 0.000 0.000 -0.000 3/16380 880.0 0.460 0.261 3.899 0.000 0.000 -0.000 3/16380 890.0 0.455 0.259 3.855 0.000 0.000 -0.000 3/16380 900.0 0.450 0.256 3.813 0.000 0.000 -0.000 3/16380 910.0 0.445 0.253 3.771 0.000 0.000 -0.000 3/16380 920.0 0.440 0.250 3.731 0.000 0.000 -0.000 3/16380 930.0 0.435 0.247 3.691 0.000 0.000 -0.000 3/16380 940.0 0.430 0.245 3.652 0.000 0.000 -0.000 3/16380 950.0 0.426 0.242 3.614 0.000 0.000 -0.000 3/16380 960.0 0.421 0.240 3.577 0.000 0.000 -0.000 3/16380 970.0 0.417 0.237 3.540 0.000 0.000 -0.000 3/16380 980.0 0.413 0.235 3.504 0.000 0.000 -0.000 3/16380 990.0 0.409 0.233 3.469 0.000 0.000 -0.000 3/16380 1000.0 0.405 0.230 3.435 0.000 0.000 -0.000 3/16380 Thermal conductivity related properties were written into "kappa-m5314.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:07:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|