----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:48:33]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6 (174) Number of symmetry operations in supercell: 18 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.136953160108900 0.000000000000000 0.000000000000000 b -4.568476580054450 7.912833549842813 0.000000000000000 c 0.000000000000000 0.000000000000000 3.613852820000000 Atomic positions (fractional): *1 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 *2 Ca 0.07776213777283 0.43966269192545 0.00000000000000 40.078 3 Ca 0.56033730807454 0.63809944584737 0.00000000000000 40.078 4 Ca 0.36190055415263 0.92223786222717 0.00000000000000 40.078 *5 Ca 0.78232336887557 0.05141684188699 0.50000000000000 40.078 6 Ca 0.26909347301142 0.21767663112443 0.50000000000000 40.078 7 Ca 0.94858315811301 0.73090652698858 0.50000000000000 40.078 *8 H 0.39051535217615 0.17620675187974 0.00000000000000 1.008 9 H 0.82379324812026 0.21430860029641 0.00000000000000 1.008 *10 H 0.30164668126919 0.39157998456211 0.00000000000000 1.008 11 H 0.78569139970359 0.60948464782385 0.00000000000000 1.008 12 H 0.08993330329292 0.69835331873081 0.00000000000000 1.008 13 H 0.60842001543789 0.91006669670708 0.00000000000000 1.008 *14 H 0.56233397612640 0.11779675834010 0.50000000000000 1.008 *15 H 0.05707642703615 0.28456398877290 0.50000000000000 1.008 16 H 0.55546278221370 0.43766602387360 0.50000000000000 1.008 17 H 0.88220324165990 0.44453721778630 0.50000000000000 1.008 18 H 0.71543601122710 0.77251243826325 0.50000000000000 1.008 19 H 0.22748756173675 0.94292357296385 0.50000000000000 1.008 *20 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 *21 Cl 0.33333333333333 0.66666666666667 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.136953160108900 0.000000000000000 0.000000000000000 b -4.568476580054450 7.912833549842813 0.000000000000000 c 0.000000000000000 0.000000000000000 3.613852820000000 Atomic positions (fractional): *1 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 1 *2 Ca 0.07776213777283 0.43966269192545 0.00000000000000 40.078 > 2 3 Ca 0.56033730807454 0.63809944584737 0.00000000000000 40.078 > 3 4 Ca 0.36190055415263 0.92223786222717 0.00000000000000 40.078 > 4 *5 Ca 0.78232336887557 0.05141684188699 0.50000000000000 40.078 > 5 6 Ca 0.26909347301142 0.21767663112443 0.50000000000000 40.078 > 6 7 Ca 0.94858315811301 0.73090652698858 0.50000000000000 40.078 > 7 *8 H 0.39051535217615 0.17620675187974 0.00000000000000 1.008 > 8 9 H 0.82379324812026 0.21430860029641 0.00000000000000 1.008 > 9 *10 H 0.30164668126919 0.39157998456211 0.00000000000000 1.008 > 10 11 H 0.78569139970359 0.60948464782385 0.00000000000000 1.008 > 11 12 H 0.08993330329292 0.69835331873081 0.00000000000000 1.008 > 12 13 H 0.60842001543789 0.91006669670708 0.00000000000000 1.008 > 13 *14 H 0.56233397612640 0.11779675834010 0.50000000000000 1.008 > 14 *15 H 0.05707642703615 0.28456398877290 0.50000000000000 1.008 > 15 16 H 0.55546278221370 0.43766602387360 0.50000000000000 1.008 > 16 17 H 0.88220324165990 0.44453721778630 0.50000000000000 1.008 > 17 18 H 0.71543601122710 0.77251243826325 0.50000000000000 1.008 > 18 19 H 0.22748756173675 0.94292357296385 0.50000000000000 1.008 > 19 *20 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 20 *21 Cl 0.33333333333333 0.66666666666667 0.50000000000000 35.453 > 21 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.136953160108900 0.000000000000000 0.000000000000000 b -4.568476580054450 7.912833549842813 0.000000000000000 c 0.000000000000000 0.000000000000000 10.841558460000000 Atomic positions (fractional): *1 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 1 2 Ca 0.66666666666667 0.33333333333333 0.33333333333333 40.078 > 1 3 Ca 0.66666666666667 0.33333333333333 0.66666666666667 40.078 > 1 *4 Ca 0.07776213777283 0.43966269192545 0.00000000000000 40.078 > 2 5 Ca 0.07776213777283 0.43966269192545 0.33333333333333 40.078 > 2 6 Ca 0.07776213777283 0.43966269192545 0.66666666666667 40.078 > 2 7 Ca 0.56033730807454 0.63809944584737 0.00000000000000 40.078 > 3 8 Ca 0.56033730807454 0.63809944584737 0.33333333333333 40.078 > 3 9 Ca 0.56033730807454 0.63809944584737 0.66666666666667 40.078 > 3 10 Ca 0.36190055415263 0.92223786222717 0.00000000000000 40.078 > 4 11 Ca 0.36190055415263 0.92223786222717 0.33333333333333 40.078 > 4 12 Ca 0.36190055415263 0.92223786222717 0.66666666666667 40.078 > 4 *13 Ca 0.78232336887557 0.05141684188699 0.16666666666667 40.078 > 5 14 Ca 0.78232336887557 0.05141684188699 0.50000000000000 40.078 > 5 15 Ca 0.78232336887557 0.05141684188699 0.83333333333333 40.078 > 5 16 Ca 0.26909347301142 0.21767663112443 0.16666666666667 40.078 > 6 17 Ca 0.26909347301142 0.21767663112443 0.50000000000000 40.078 > 6 18 Ca 0.26909347301142 0.21767663112443 0.83333333333333 40.078 > 6 19 Ca 0.94858315811301 0.73090652698858 0.16666666666667 40.078 > 7 20 Ca 0.94858315811301 0.73090652698858 0.50000000000000 40.078 > 7 21 Ca 0.94858315811301 0.73090652698858 0.83333333333333 40.078 > 7 *22 H 0.39051535217615 0.17620675187974 0.00000000000000 1.008 > 8 23 H 0.39051535217615 0.17620675187974 0.33333333333333 1.008 > 8 24 H 0.39051535217615 0.17620675187974 0.66666666666667 1.008 > 8 25 H 0.82379324812026 0.21430860029641 0.00000000000000 1.008 > 9 26 H 0.82379324812026 0.21430860029641 0.33333333333333 1.008 > 9 27 H 0.82379324812026 0.21430860029641 0.66666666666667 1.008 > 9 *28 H 0.30164668126919 0.39157998456211 0.00000000000000 1.008 > 10 29 H 0.30164668126919 0.39157998456211 0.33333333333333 1.008 > 10 30 H 0.30164668126919 0.39157998456211 0.66666666666667 1.008 > 10 31 H 0.78569139970359 0.60948464782385 0.00000000000000 1.008 > 11 32 H 0.78569139970359 0.60948464782385 0.33333333333333 1.008 > 11 33 H 0.78569139970359 0.60948464782385 0.66666666666667 1.008 > 11 34 H 0.08993330329292 0.69835331873081 0.00000000000000 1.008 > 12 35 H 0.08993330329292 0.69835331873081 0.33333333333333 1.008 > 12 36 H 0.08993330329292 0.69835331873081 0.66666666666667 1.008 > 12 37 H 0.60842001543789 0.91006669670708 0.00000000000000 1.008 > 13 38 H 0.60842001543789 0.91006669670708 0.33333333333333 1.008 > 13 39 H 0.60842001543789 0.91006669670708 0.66666666666667 1.008 > 13 *40 H 0.56233397612640 0.11779675834010 0.16666666666667 1.008 > 14 41 H 0.56233397612640 0.11779675834010 0.50000000000000 1.008 > 14 42 H 0.56233397612640 0.11779675834010 0.83333333333333 1.008 > 14 *43 H 0.05707642703615 0.28456398877290 0.16666666666667 1.008 > 15 44 H 0.05707642703615 0.28456398877290 0.50000000000000 1.008 > 15 45 H 0.05707642703615 0.28456398877290 0.83333333333333 1.008 > 15 46 H 0.55546278221370 0.43766602387360 0.16666666666667 1.008 > 16 47 H 0.55546278221370 0.43766602387360 0.50000000000000 1.008 > 16 48 H 0.55546278221370 0.43766602387360 0.83333333333333 1.008 > 16 49 H 0.88220324165990 0.44453721778630 0.16666666666667 1.008 > 17 50 H 0.88220324165990 0.44453721778630 0.50000000000000 1.008 > 17 51 H 0.88220324165990 0.44453721778630 0.83333333333333 1.008 > 17 52 H 0.71543601122710 0.77251243826325 0.16666666666667 1.008 > 18 53 H 0.71543601122710 0.77251243826325 0.50000000000000 1.008 > 18 54 H 0.71543601122710 0.77251243826325 0.83333333333333 1.008 > 18 55 H 0.22748756173675 0.94292357296385 0.16666666666667 1.008 > 19 56 H 0.22748756173675 0.94292357296385 0.50000000000000 1.008 > 19 57 H 0.22748756173675 0.94292357296385 0.83333333333333 1.008 > 19 *58 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 20 59 Cl 0.00000000000000 0.00000000000000 0.33333333333333 35.453 > 20 60 Cl 0.00000000000000 0.00000000000000 0.66666666666667 35.453 > 20 *61 Cl 0.33333333333333 0.66666666666667 0.16666666666667 35.453 > 21 62 Cl 0.33333333333333 0.66666666666667 0.50000000000000 35.453 > 21 63 Cl 0.33333333333333 0.66666666666667 0.83333333333333 35.453 > 21 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5365752 0.0000099 0.0000000 -0.0000099 4.5365752 0.0000000 0.0000000 0.0000000 4.3620401 -------------------------- Born effective charges -------------------------- 1 Ca 1.8583451 0.1253711 0.0000000 -0.1253711 1.8583451 0.0000000 0.0000000 0.0000000 1.8517988 2 Ca 2.0405456 -0.0077849 0.0000000 0.0842319 1.9902537 0.0000000 0.0000000 0.0000000 1.9587082 3 Ca 2.0359292 -0.0868972 0.0000000 0.0051196 1.9948701 0.0000000 0.0000000 0.0000000 1.9587082 4 Ca 1.9697242 -0.0433431 0.0000000 0.0486737 2.0610752 0.0000000 0.0000000 0.0000000 1.9587082 5 Ca 2.0069917 -0.0444962 0.0000000 -0.0491251 2.0541840 0.0000000 0.0000000 0.0000000 2.0291790 6 Ca 2.0829251 0.0052849 0.0000000 0.0006560 1.9782505 0.0000000 0.0000000 0.0000000 2.0291790 7 Ca 2.0018467 0.0461547 0.0000000 0.0415257 2.0593290 0.0000000 0.0000000 0.0000000 2.0291790 8 H -0.9690338 0.0155338 0.0000000 0.0222669 -0.8934932 0.0000000 0.0000000 0.0000000 -0.8712648 9 H -0.8960102 0.0198934 0.0000000 0.0266264 -0.9665168 0.0000000 0.0000000 0.0000000 -0.8712648 10 H -1.0000237 0.0228745 0.0000000 0.0128263 -0.9720665 0.0000000 0.0000000 0.0000000 -0.8820144 11 H -0.9287465 -0.0455267 0.0000000 -0.0387937 -0.9337805 0.0000000 0.0000000 0.0000000 -0.8712648 12 H -0.9945147 -0.0160069 0.0000000 -0.0260551 -0.9775755 0.0000000 0.0000000 0.0000000 -0.8820144 13 H -0.9635969 0.0082047 0.0000000 -0.0018435 -1.0084933 0.0000000 0.0000000 0.0000000 -0.8820144 14 H -0.9031437 -0.0300346 0.0000000 -0.0155244 -0.9767379 0.0000000 0.0000000 0.0000000 -1.0106797 15 H -0.9375040 0.0212751 0.0000000 0.0201534 -0.9266374 0.0000000 0.0000000 0.0000000 -0.8820177 16 H -0.9386117 0.0360019 0.0000000 0.0505121 -0.9412699 0.0000000 0.0000000 0.0000000 -1.0106797 17 H -0.9780670 -0.0277326 0.0000000 -0.0132224 -0.9018146 0.0000000 0.0000000 0.0000000 -1.0106797 18 H -0.9114150 -0.0050909 0.0000000 -0.0062126 -0.9527264 0.0000000 0.0000000 0.0000000 -0.8820177 19 H -0.9472931 -0.0145016 0.0000000 -0.0156234 -0.9168483 0.0000000 0.0000000 0.0000000 -0.8820177 20 Cl -1.3394962 0.0009167 0.0000000 -0.0009167 -1.3394962 0.0000000 0.0000000 0.0000000 -1.4404624 21 Cl -1.2888511 0.0199041 0.0000000 -0.0199041 -1.2888511 0.0000000 0.0000000 0.0000000 -1.4370682 ---------------------------------------------------------------------------- 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: 189/189 Permutation basis: 6111/6111 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1056 Number of blocks in projector: 477 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 147 --- Eigsh_solver_block: 1 / 147 --- Block_size: 606 Use submatrix version of eigh solver. (1) Block: 500 / 606 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 606 / 606 (1) 86 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 147 --- Block_size: 162 Use standard eigh solver. --- Eigsh_solver_block: 3 / 147 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 17 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 18 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 19 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 20 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 21 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 22 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 23 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 24 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 25 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 26 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 27 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 28 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 29 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 30 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 31 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 32 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 33 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 34 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 35 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 36 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 37 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 38 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 39 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 40 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 41 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 42 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 43 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 44 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 45 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 46 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 47 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 48 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 49 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 50 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 51 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 52 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 53 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 54 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 55 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 56 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 57 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 58 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 59 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 60 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 61 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 62 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 63 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 64 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 65 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 66 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 67 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 68 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 69 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 70 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 71 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 72 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 73 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 74 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 75 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 76 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 77 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 78 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 79 / 147 --- Block_size: 1 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Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 106 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 107 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 108 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 109 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 110 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 111 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 112 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 113 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 114 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 115 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 116 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 117 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 118 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 119 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 120 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 121 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 122 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 123 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 124 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 125 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 126 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 127 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 128 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 129 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 130 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 131 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 132 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 133 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 134 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 135 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 136 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 137 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 138 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 139 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 140 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 141 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 142 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 143 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 144 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 145 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 146 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 147 / 147 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1056, 1018), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (144, 144), data: True |-- (162, 153), data: True |-- (606, 577), data: False |-- (606, 20), data: (606, 49) @ (49, 20) |-- (106, 86), data: True |-- (500, 471), data: False |-- (500, 27), data: (500, 56) @ (56, 27) |-- (250, 223), data: True |-- (250, 221), data: True ----- Solver_atoms: 1 -- 63 / 63 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 0.610 Solver_block: 200 / 480 - Time: 0.648 Solver_block: 300 / 480 - Time: 0.634 Solver_block: 400 / 480 - Time: 0.634 Solver_block: 480 / 480 - Time: 0.525 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.079 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 189/189 Permutation basis: 6111/6111 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1056 Number of blocks in projector: 477 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 147 --- Eigsh_solver_block: 1 / 147 --- Block_size: 606 Use submatrix version of eigh solver. (1) Block: 500 / 606 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 606 / 606 (1) 86 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 147 --- Block_size: 162 Use standard eigh solver. --- Eigsh_solver_block: 3 / 147 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 147 --- Block_size: 1 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Eigsh_solver_block: 131 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 132 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 133 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 134 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 135 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 136 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 137 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 138 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 139 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 140 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 141 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 142 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 143 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 144 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 145 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 146 / 147 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 147 / 147 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1056, 1018), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (144, 144), data: True |-- (162, 153), data: True |-- (606, 577), data: False |-- (606, 20), data: (606, 49) @ (49, 20) |-- (106, 86), data: True |-- (500, 471), data: False |-- (500, 27), data: (500, 56) @ (56, 27) |-- (250, 223), data: True |-- (250, 221), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:48:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:48:49]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6 (174) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.136953160108900 0.000000000000000 0.000000000000000 b -4.568476580054450 7.912833549842813 0.000000000000000 c 0.000000000000000 0.000000000000000 3.613852820000000 Atomic positions (fractional): 1 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 2 Ca 0.07776213777283 0.43966269192545 0.00000000000000 40.078 3 Ca 0.56033730807454 0.63809944584737 0.00000000000000 40.078 4 Ca 0.36190055415263 0.92223786222717 0.00000000000000 40.078 5 Ca 0.78232336887557 0.05141684188699 0.50000000000000 40.078 6 Ca 0.26909347301142 0.21767663112443 0.50000000000000 40.078 7 Ca 0.94858315811301 0.73090652698858 0.50000000000000 40.078 8 H 0.39051535217615 0.17620675187974 0.00000000000000 1.008 9 H 0.82379324812026 0.21430860029641 0.00000000000000 1.008 10 H 0.30164668126919 0.39157998456211 0.00000000000000 1.008 11 H 0.78569139970359 0.60948464782385 0.00000000000000 1.008 12 H 0.08993330329292 0.69835331873081 0.00000000000000 1.008 13 H 0.60842001543789 0.91006669670708 0.00000000000000 1.008 14 H 0.56233397612640 0.11779675834010 0.50000000000000 1.008 15 H 0.05707642703615 0.28456398877290 0.50000000000000 1.008 16 H 0.55546278221370 0.43766602387360 0.50000000000000 1.008 17 H 0.88220324165990 0.44453721778630 0.50000000000000 1.008 18 H 0.71543601122710 0.77251243826325 0.50000000000000 1.008 19 H 0.22748756173675 0.94292357296385 0.50000000000000 1.008 20 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 21 Cl 0.33333333333333 0.66666666666667 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.136953160108900 0.000000000000000 0.000000000000000 b -4.568476580054450 7.912833549842813 0.000000000000000 c 0.000000000000000 0.000000000000000 10.841558460000000 Atomic positions (fractional): 1 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 1 2 Ca 0.66666666666667 0.33333333333333 0.33333333333333 40.078 > 1 3 Ca 0.66666666666667 0.33333333333333 0.66666666666667 40.078 > 1 4 Ca 0.07776213777283 0.43966269192545 0.00000000000000 40.078 > 4 5 Ca 0.07776213777283 0.43966269192545 0.33333333333333 40.078 > 4 6 Ca 0.07776213777283 0.43966269192545 0.66666666666667 40.078 > 4 7 Ca 0.56033730807454 0.63809944584737 0.00000000000000 40.078 > 7 8 Ca 0.56033730807454 0.63809944584737 0.33333333333333 40.078 > 7 9 Ca 0.56033730807454 0.63809944584737 0.66666666666667 40.078 > 7 10 Ca 0.36190055415263 0.92223786222717 0.00000000000000 40.078 > 10 11 Ca 0.36190055415263 0.92223786222717 0.33333333333333 40.078 > 10 12 Ca 0.36190055415263 0.92223786222717 0.66666666666667 40.078 > 10 13 Ca 0.78232336887557 0.05141684188699 0.16666666666667 40.078 > 13 14 Ca 0.78232336887557 0.05141684188699 0.50000000000000 40.078 > 13 15 Ca 0.78232336887557 0.05141684188699 0.83333333333333 40.078 > 13 16 Ca 0.26909347301142 0.21767663112443 0.16666666666667 40.078 > 16 17 Ca 0.26909347301142 0.21767663112443 0.50000000000000 40.078 > 16 18 Ca 0.26909347301142 0.21767663112443 0.83333333333333 40.078 > 16 19 Ca 0.94858315811301 0.73090652698858 0.16666666666667 40.078 > 19 20 Ca 0.94858315811301 0.73090652698858 0.50000000000000 40.078 > 19 21 Ca 0.94858315811301 0.73090652698858 0.83333333333333 40.078 > 19 22 H 0.39051535217615 0.17620675187974 0.00000000000000 1.008 > 22 23 H 0.39051535217615 0.17620675187974 0.33333333333333 1.008 > 22 24 H 0.39051535217615 0.17620675187974 0.66666666666667 1.008 > 22 25 H 0.82379324812026 0.21430860029641 0.00000000000000 1.008 > 25 26 H 0.82379324812026 0.21430860029641 0.33333333333333 1.008 > 25 27 H 0.82379324812026 0.21430860029641 0.66666666666667 1.008 > 25 28 H 0.30164668126919 0.39157998456211 0.00000000000000 1.008 > 28 29 H 0.30164668126919 0.39157998456211 0.33333333333333 1.008 > 28 30 H 0.30164668126919 0.39157998456211 0.66666666666667 1.008 > 28 31 H 0.78569139970359 0.60948464782385 0.00000000000000 1.008 > 31 32 H 0.78569139970359 0.60948464782385 0.33333333333333 1.008 > 31 33 H 0.78569139970359 0.60948464782385 0.66666666666667 1.008 > 31 34 H 0.08993330329292 0.69835331873081 0.00000000000000 1.008 > 34 35 H 0.08993330329292 0.69835331873081 0.33333333333333 1.008 > 34 36 H 0.08993330329292 0.69835331873081 0.66666666666667 1.008 > 34 37 H 0.60842001543789 0.91006669670708 0.00000000000000 1.008 > 37 38 H 0.60842001543789 0.91006669670708 0.33333333333333 1.008 > 37 39 H 0.60842001543789 0.91006669670708 0.66666666666667 1.008 > 37 40 H 0.56233397612640 0.11779675834010 0.16666666666667 1.008 > 40 41 H 0.56233397612640 0.11779675834010 0.50000000000000 1.008 > 40 42 H 0.56233397612640 0.11779675834010 0.83333333333333 1.008 > 40 43 H 0.05707642703615 0.28456398877290 0.16666666666667 1.008 > 43 44 H 0.05707642703615 0.28456398877290 0.50000000000000 1.008 > 43 45 H 0.05707642703615 0.28456398877290 0.83333333333333 1.008 > 43 46 H 0.55546278221370 0.43766602387360 0.16666666666667 1.008 > 46 47 H 0.55546278221370 0.43766602387360 0.50000000000000 1.008 > 46 48 H 0.55546278221370 0.43766602387360 0.83333333333333 1.008 > 46 49 H 0.88220324165990 0.44453721778630 0.16666666666667 1.008 > 49 50 H 0.88220324165990 0.44453721778630 0.50000000000000 1.008 > 49 51 H 0.88220324165990 0.44453721778630 0.83333333333333 1.008 > 49 52 H 0.71543601122710 0.77251243826325 0.16666666666667 1.008 > 52 53 H 0.71543601122710 0.77251243826325 0.50000000000000 1.008 > 52 54 H 0.71543601122710 0.77251243826325 0.83333333333333 1.008 > 52 55 H 0.22748756173675 0.94292357296385 0.16666666666667 1.008 > 55 56 H 0.22748756173675 0.94292357296385 0.50000000000000 1.008 > 55 57 H 0.22748756173675 0.94292357296385 0.83333333333333 1.008 > 55 58 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 58 59 Cl 0.00000000000000 0.00000000000000 0.33333333333333 35.453 > 58 60 Cl 0.00000000000000 0.00000000000000 0.66666666666667 35.453 > 58 61 Cl 0.33333333333333 0.66666666666667 0.16666666666667 35.453 > 61 62 Cl 0.33333333333333 0.66666666666667 0.50000000000000 35.453 > 61 63 Cl 0.33333333333333 0.66666666666667 0.83333333333333 35.453 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5365752 0.0000099 0.0000000 -0.0000099 4.5365752 0.0000000 0.0000000 0.0000000 4.3620401 -------------------------- Born effective charges -------------------------- 1 Ca 1.8583451 0.1253711 0.0000000 -0.1253711 1.8583451 0.0000000 0.0000000 0.0000000 1.8517988 2 Ca 2.0405456 -0.0077849 0.0000000 0.0842319 1.9902537 0.0000000 0.0000000 0.0000000 1.9587082 3 Ca 2.0359292 -0.0868972 0.0000000 0.0051196 1.9948701 0.0000000 0.0000000 0.0000000 1.9587082 4 Ca 1.9697242 -0.0433431 0.0000000 0.0486737 2.0610752 0.0000000 0.0000000 0.0000000 1.9587082 5 Ca 2.0069917 -0.0444962 0.0000000 -0.0491251 2.0541840 0.0000000 0.0000000 0.0000000 2.0291790 6 Ca 2.0829251 0.0052849 0.0000000 0.0006560 1.9782505 0.0000000 0.0000000 0.0000000 2.0291790 7 Ca 2.0018467 0.0461547 0.0000000 0.0415257 2.0593290 0.0000000 0.0000000 0.0000000 2.0291790 8 H -0.9690338 0.0155338 0.0000000 0.0222669 -0.8934932 0.0000000 0.0000000 0.0000000 -0.8712648 9 H -0.8960102 0.0198934 0.0000000 0.0266264 -0.9665168 0.0000000 0.0000000 0.0000000 -0.8712648 10 H -1.0000237 0.0228745 0.0000000 0.0128263 -0.9720665 0.0000000 0.0000000 0.0000000 -0.8820144 11 H -0.9287465 -0.0455267 0.0000000 -0.0387937 -0.9337805 0.0000000 0.0000000 0.0000000 -0.8712648 12 H -0.9945147 -0.0160069 0.0000000 -0.0260551 -0.9775755 0.0000000 0.0000000 0.0000000 -0.8820144 13 H -0.9635969 0.0082047 0.0000000 -0.0018435 -1.0084933 0.0000000 0.0000000 0.0000000 -0.8820144 14 H -0.9031437 -0.0300346 0.0000000 -0.0155244 -0.9767379 0.0000000 0.0000000 0.0000000 -1.0106797 15 H -0.9375040 0.0212751 0.0000000 0.0201534 -0.9266374 0.0000000 0.0000000 0.0000000 -0.8820177 16 H -0.9386117 0.0360019 0.0000000 0.0505121 -0.9412699 0.0000000 0.0000000 0.0000000 -1.0106797 17 H -0.9780670 -0.0277326 0.0000000 -0.0132224 -0.9018146 0.0000000 0.0000000 0.0000000 -1.0106797 18 H -0.9114150 -0.0050909 0.0000000 -0.0062126 -0.9527264 0.0000000 0.0000000 0.0000000 -0.8820177 19 H -0.9472931 -0.0145016 0.0000000 -0.0156234 -0.9168483 0.0000000 0.0000000 0.0000000 -0.8820177 20 Cl -1.3394962 0.0009167 0.0000000 -0.0009167 -1.3394962 0.0000000 0.0000000 0.0000000 -1.4404624 21 Cl -1.2888511 0.0199041 0.0000000 -0.0199041 -1.2888511 0.0000000 0.0000000 0.0000000 -1.4370682 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 4, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 22, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 28, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 40, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 58, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-09 04:48:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:49:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6 (174) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.136953160108900 0.000000000000000 0.000000000000000 b -4.568476580054450 7.912833549842813 0.000000000000000 c 0.000000000000000 0.000000000000000 3.613852820000000 Atomic positions (fractional): 1 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 2 Ca 0.07776213777283 0.43966269192545 0.00000000000000 40.078 3 Ca 0.56033730807454 0.63809944584737 0.00000000000000 40.078 4 Ca 0.36190055415263 0.92223786222717 0.00000000000000 40.078 5 Ca 0.78232336887557 0.05141684188699 0.50000000000000 40.078 6 Ca 0.26909347301142 0.21767663112443 0.50000000000000 40.078 7 Ca 0.94858315811301 0.73090652698858 0.50000000000000 40.078 8 H 0.39051535217615 0.17620675187974 0.00000000000000 1.008 9 H 0.82379324812026 0.21430860029641 0.00000000000000 1.008 10 H 0.30164668126919 0.39157998456211 0.00000000000000 1.008 11 H 0.78569139970359 0.60948464782385 0.00000000000000 1.008 12 H 0.08993330329292 0.69835331873081 0.00000000000000 1.008 13 H 0.60842001543789 0.91006669670708 0.00000000000000 1.008 14 H 0.56233397612640 0.11779675834010 0.50000000000000 1.008 15 H 0.05707642703615 0.28456398877290 0.50000000000000 1.008 16 H 0.55546278221370 0.43766602387360 0.50000000000000 1.008 17 H 0.88220324165990 0.44453721778630 0.50000000000000 1.008 18 H 0.71543601122710 0.77251243826325 0.50000000000000 1.008 19 H 0.22748756173675 0.94292357296385 0.50000000000000 1.008 20 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 21 Cl 0.33333333333333 0.66666666666667 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.136953160108900 0.000000000000000 0.000000000000000 b -4.568476580054450 7.912833549842813 0.000000000000000 c 0.000000000000000 0.000000000000000 10.841558460000000 Atomic positions (fractional): 1 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 1 2 Ca 0.66666666666667 0.33333333333333 0.33333333333333 40.078 > 1 3 Ca 0.66666666666667 0.33333333333333 0.66666666666667 40.078 > 1 4 Ca 0.07776213777283 0.43966269192545 0.00000000000000 40.078 > 4 5 Ca 0.07776213777283 0.43966269192545 0.33333333333333 40.078 > 4 6 Ca 0.07776213777283 0.43966269192545 0.66666666666667 40.078 > 4 7 Ca 0.56033730807454 0.63809944584737 0.00000000000000 40.078 > 7 8 Ca 0.56033730807454 0.63809944584737 0.33333333333333 40.078 > 7 9 Ca 0.56033730807454 0.63809944584737 0.66666666666667 40.078 > 7 10 Ca 0.36190055415263 0.92223786222717 0.00000000000000 40.078 > 10 11 Ca 0.36190055415263 0.92223786222717 0.33333333333333 40.078 > 10 12 Ca 0.36190055415263 0.92223786222717 0.66666666666667 40.078 > 10 13 Ca 0.78232336887557 0.05141684188699 0.16666666666667 40.078 > 13 14 Ca 0.78232336887557 0.05141684188699 0.50000000000000 40.078 > 13 15 Ca 0.78232336887557 0.05141684188699 0.83333333333333 40.078 > 13 16 Ca 0.26909347301142 0.21767663112443 0.16666666666667 40.078 > 16 17 Ca 0.26909347301142 0.21767663112443 0.50000000000000 40.078 > 16 18 Ca 0.26909347301142 0.21767663112443 0.83333333333333 40.078 > 16 19 Ca 0.94858315811301 0.73090652698858 0.16666666666667 40.078 > 19 20 Ca 0.94858315811301 0.73090652698858 0.50000000000000 40.078 > 19 21 Ca 0.94858315811301 0.73090652698858 0.83333333333333 40.078 > 19 22 H 0.39051535217615 0.17620675187974 0.00000000000000 1.008 > 22 23 H 0.39051535217615 0.17620675187974 0.33333333333333 1.008 > 22 24 H 0.39051535217615 0.17620675187974 0.66666666666667 1.008 > 22 25 H 0.82379324812026 0.21430860029641 0.00000000000000 1.008 > 25 26 H 0.82379324812026 0.21430860029641 0.33333333333333 1.008 > 25 27 H 0.82379324812026 0.21430860029641 0.66666666666667 1.008 > 25 28 H 0.30164668126919 0.39157998456211 0.00000000000000 1.008 > 28 29 H 0.30164668126919 0.39157998456211 0.33333333333333 1.008 > 28 30 H 0.30164668126919 0.39157998456211 0.66666666666667 1.008 > 28 31 H 0.78569139970359 0.60948464782385 0.00000000000000 1.008 > 31 32 H 0.78569139970359 0.60948464782385 0.33333333333333 1.008 > 31 33 H 0.78569139970359 0.60948464782385 0.66666666666667 1.008 > 31 34 H 0.08993330329292 0.69835331873081 0.00000000000000 1.008 > 34 35 H 0.08993330329292 0.69835331873081 0.33333333333333 1.008 > 34 36 H 0.08993330329292 0.69835331873081 0.66666666666667 1.008 > 34 37 H 0.60842001543789 0.91006669670708 0.00000000000000 1.008 > 37 38 H 0.60842001543789 0.91006669670708 0.33333333333333 1.008 > 37 39 H 0.60842001543789 0.91006669670708 0.66666666666667 1.008 > 37 40 H 0.56233397612640 0.11779675834010 0.16666666666667 1.008 > 40 41 H 0.56233397612640 0.11779675834010 0.50000000000000 1.008 > 40 42 H 0.56233397612640 0.11779675834010 0.83333333333333 1.008 > 40 43 H 0.05707642703615 0.28456398877290 0.16666666666667 1.008 > 43 44 H 0.05707642703615 0.28456398877290 0.50000000000000 1.008 > 43 45 H 0.05707642703615 0.28456398877290 0.83333333333333 1.008 > 43 46 H 0.55546278221370 0.43766602387360 0.16666666666667 1.008 > 46 47 H 0.55546278221370 0.43766602387360 0.50000000000000 1.008 > 46 48 H 0.55546278221370 0.43766602387360 0.83333333333333 1.008 > 46 49 H 0.88220324165990 0.44453721778630 0.16666666666667 1.008 > 49 50 H 0.88220324165990 0.44453721778630 0.50000000000000 1.008 > 49 51 H 0.88220324165990 0.44453721778630 0.83333333333333 1.008 > 49 52 H 0.71543601122710 0.77251243826325 0.16666666666667 1.008 > 52 53 H 0.71543601122710 0.77251243826325 0.50000000000000 1.008 > 52 54 H 0.71543601122710 0.77251243826325 0.83333333333333 1.008 > 52 55 H 0.22748756173675 0.94292357296385 0.16666666666667 1.008 > 55 56 H 0.22748756173675 0.94292357296385 0.50000000000000 1.008 > 55 57 H 0.22748756173675 0.94292357296385 0.83333333333333 1.008 > 55 58 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 58 59 Cl 0.00000000000000 0.00000000000000 0.33333333333333 35.453 > 58 60 Cl 0.00000000000000 0.00000000000000 0.66666666666667 35.453 > 58 61 Cl 0.33333333333333 0.66666666666667 0.16666666666667 35.453 > 61 62 Cl 0.33333333333333 0.66666666666667 0.50000000000000 35.453 > 61 63 Cl 0.33333333333333 0.66666666666667 0.83333333333333 35.453 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5365752 0.0000099 0.0000000 -0.0000099 4.5365752 0.0000000 0.0000000 0.0000000 4.3620401 -------------------------- Born effective charges -------------------------- 1 Ca 1.8583451 0.1253711 0.0000000 -0.1253711 1.8583451 0.0000000 0.0000000 0.0000000 1.8517988 2 Ca 2.0405456 -0.0077849 0.0000000 0.0842319 1.9902537 0.0000000 0.0000000 0.0000000 1.9587082 3 Ca 2.0359292 -0.0868972 0.0000000 0.0051196 1.9948701 0.0000000 0.0000000 0.0000000 1.9587082 4 Ca 1.9697242 -0.0433431 0.0000000 0.0486737 2.0610752 0.0000000 0.0000000 0.0000000 1.9587082 5 Ca 2.0069917 -0.0444962 0.0000000 -0.0491251 2.0541840 0.0000000 0.0000000 0.0000000 2.0291790 6 Ca 2.0829251 0.0052849 0.0000000 0.0006560 1.9782505 0.0000000 0.0000000 0.0000000 2.0291790 7 Ca 2.0018467 0.0461547 0.0000000 0.0415257 2.0593290 0.0000000 0.0000000 0.0000000 2.0291790 8 H -0.9690338 0.0155338 0.0000000 0.0222669 -0.8934932 0.0000000 0.0000000 0.0000000 -0.8712648 9 H -0.8960102 0.0198934 0.0000000 0.0266264 -0.9665168 0.0000000 0.0000000 0.0000000 -0.8712648 10 H -1.0000237 0.0228745 0.0000000 0.0128263 -0.9720665 0.0000000 0.0000000 0.0000000 -0.8820144 11 H -0.9287465 -0.0455267 0.0000000 -0.0387937 -0.9337805 0.0000000 0.0000000 0.0000000 -0.8712648 12 H -0.9945147 -0.0160069 0.0000000 -0.0260551 -0.9775755 0.0000000 0.0000000 0.0000000 -0.8820144 13 H -0.9635969 0.0082047 0.0000000 -0.0018435 -1.0084933 0.0000000 0.0000000 0.0000000 -0.8820144 14 H -0.9031437 -0.0300346 0.0000000 -0.0155244 -0.9767379 0.0000000 0.0000000 0.0000000 -1.0106797 15 H -0.9375040 0.0212751 0.0000000 0.0201534 -0.9266374 0.0000000 0.0000000 0.0000000 -0.8820177 16 H -0.9386117 0.0360019 0.0000000 0.0505121 -0.9412699 0.0000000 0.0000000 0.0000000 -1.0106797 17 H -0.9780670 -0.0277326 0.0000000 -0.0132224 -0.9018146 0.0000000 0.0000000 0.0000000 -1.0106797 18 H -0.9114150 -0.0050909 0.0000000 -0.0062126 -0.9527264 0.0000000 0.0000000 0.0000000 -0.8820177 19 H -0.9472931 -0.0145016 0.0000000 -0.0156234 -0.9168483 0.0000000 0.0000000 0.0000000 -0.8820177 20 Cl -1.3394962 0.0009167 0.0000000 -0.0009167 -1.3394962 0.0000000 0.0000000 0.0000000 -1.4404624 21 Cl -1.2888511 0.0199041 0.0000000 -0.0199041 -1.2888511 0.0000000 0.0000000 0.0000000 -1.4370682 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 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: 0.65, Number of G-points: 323, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 64 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 3.513 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.564 ( -0.000 -0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.991 ( -0.000 0.000 0.000) 0.000 6.985 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 7.155 ( -0.000 -0.000 0.000) 0.000 7.530 ( -0.000 0.000 0.000) 0.000 7.560 ( 0.000 0.000 0.000) 0.000 7.560 ( 0.000 0.000 0.000) 0.000 19.120 ( 0.000 0.000 0.000) 0.000 19.120 ( 0.000 -0.000 0.000) 0.000 19.926 ( 0.000 0.000 0.000) 0.000 20.536 ( 0.000 0.000 0.000) 0.000 20.536 ( 0.000 0.000 0.000) 0.000 22.345 ( 0.000 0.000 0.000) 0.000 23.140 ( 0.000 0.000 0.000) 0.000 23.527 ( 0.000 0.000 0.000) 0.000 23.527 ( 0.000 0.000 0.000) 0.000 25.004 ( -0.000 0.000 0.000) 0.000 25.257 ( 0.000 0.000 0.000) 0.000 25.257 ( 0.000 0.000 0.000) 0.000 25.465 ( 0.000 0.000 0.000) 0.000 26.206 ( 0.000 0.000 0.000) 0.000 26.206 ( 0.000 0.000 0.000) 0.000 27.107 ( 0.000 0.000 0.000) 0.000 27.497 ( 0.000 0.000 0.000) 0.000 27.497 ( 0.000 0.000 0.000) 0.000 28.121 ( 0.000 0.000 0.000) 0.000 28.152 ( -0.000 0.000 0.000) 0.000 28.152 ( -0.000 0.000 0.000) 0.000 28.318 ( 0.000 0.000 0.000) 0.000 28.601 ( 0.000 0.000 0.000) 0.000 28.601 ( 0.000 0.000 0.000) 0.000 29.642 ( 0.000 0.000 0.000) 0.000 29.864 ( 0.000 0.000 0.000) 0.000 29.864 ( 0.000 0.000 0.000) 0.000 29.870 ( 0.000 0.000 0.000) 0.000 29.870 ( 0.000 0.000 0.000) 0.000 30.050 ( 0.000 0.000 0.000) 0.000 31.025 ( 0.000 0.000 0.000) 0.000 31.025 ( 0.000 0.000 0.000) 0.000 32.191 ( -0.000 0.000 0.000) 0.000 33.342 ( 0.000 0.000 0.000) 0.000 33.342 ( -0.000 -0.000 0.000) 0.000 34.519 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 33.735 18.737 0.000) 38.589 0.889 ( 36.067 20.823 0.000) 41.647 1.359 ( 54.444 31.875 0.000) 63.089 3.458 ( -5.304 -3.069 0.000) 6.128 3.653 ( -22.257 -11.703 0.000) 25.146 3.950 ( -15.514 -8.883 0.000) 17.877 3.979 ( -16.694 -11.416 0.000) 20.224 4.165 ( -4.019 -2.441 0.000) 4.703 4.345 ( -1.679 -6.393 0.000) 6.610 4.495 ( -12.915 2.285 0.000) 13.116 4.559 ( 4.685 2.814 0.000) 5.465 4.818 ( 12.094 3.050 0.000) 12.473 4.906 ( 3.429 1.723 0.000) 3.838 4.951 ( 6.144 3.750 0.000) 7.198 5.217 ( 11.051 6.365 0.000) 12.753 5.357 ( -1.237 0.087 0.000) 1.240 5.571 ( 0.521 0.300 0.000) 0.601 5.572 ( -6.139 -5.571 0.000) 8.290 5.912 ( 3.191 2.231 0.000) 3.894 5.975 ( -1.253 -0.723 0.000) 1.446 6.001 ( 4.981 4.279 0.000) 6.566 6.756 ( -10.137 -5.784 0.000) 11.671 7.098 ( -8.886 -3.744 0.000) 9.642 7.209 ( -0.577 -1.461 0.000) 1.570 7.396 ( 1.258 -2.296 0.000) 2.618 7.636 ( 3.906 5.633 0.000) 6.854 7.865 ( 11.278 5.536 0.000) 12.564 19.130 ( 0.749 0.428 0.000) 0.863 19.912 ( -0.996 -0.575 0.000) 1.150 20.362 ( -0.914 -0.523 0.000) 1.053 20.534 ( -0.105 -0.061 0.000) 0.121 20.550 ( 1.046 0.604 0.000) 1.208 22.361 ( 1.319 0.781 0.000) 1.533 23.076 ( -4.458 -2.599 0.000) 5.161 23.579 ( 3.491 1.923 0.000) 3.986 24.826 ( -6.302 -3.588 0.000) 7.252 25.088 ( 3.590 2.124 0.000) 4.172 25.257 ( -0.045 -0.026 0.000) 0.052 25.271 ( 1.044 0.603 0.000) 1.206 25.455 ( -0.777 -0.449 0.000) 0.898 26.213 ( 0.584 0.275 0.000) 0.645 27.015 ( -5.813 -3.427 0.000) 6.748 27.334 ( 1.126 1.256 0.000) 1.687 27.485 ( -0.519 -0.752 0.000) 0.913 28.047 ( -4.394 -2.533 0.000) 5.072 28.130 ( -1.577 -0.910 0.000) 1.821 28.166 ( 1.046 0.603 0.000) 1.208 28.324 ( 0.285 0.165 0.000) 0.329 28.413 ( 5.709 2.743 0.000) 6.334 28.642 ( 2.836 1.901 0.000) 3.414 28.729 ( 1.311 1.109 0.000) 1.717 29.644 ( 0.218 0.126 0.000) 0.251 29.857 ( -0.580 -0.065 0.000) 0.584 29.863 ( -0.595 -0.343 0.000) 0.687 29.877 ( 0.445 0.257 0.000) 0.514 30.050 ( -0.062 -0.546 0.000) 0.550 30.733 ( -2.544 -1.434 0.000) 2.920 31.099 ( 6.297 3.764 0.000) 7.336 31.980 ( -2.459 -1.617 0.000) 2.943 32.173 ( -1.393 -0.544 0.000) 1.496 33.400 ( 4.635 2.529 0.000) 5.281 34.333 ( -7.505 -4.225 0.000) 8.613 34.628 ( 4.406 2.501 0.000) 5.066 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 33.330 16.845 0.000) 37.345 1.742 ( 33.736 19.478 0.000) 38.955 2.596 ( 41.369 25.562 0.000) 48.629 3.137 ( -21.753 -6.086 0.000) 22.589 3.155 ( -20.787 -12.038 0.000) 24.021 3.596 ( -4.222 -14.291 0.000) 14.902 3.665 ( -6.158 -3.394 0.000) 7.031 4.070 ( -3.057 -2.012 0.000) 3.660 4.168 ( -18.790 6.280 0.000) 19.812 4.272 ( -2.614 -11.495 0.000) 11.789 4.638 ( 1.889 1.414 0.000) 2.360 4.893 ( -17.958 -10.272 0.000) 20.688 4.986 ( 2.902 1.133 0.000) 3.116 5.075 ( -0.696 -3.453 0.000) 3.522 5.097 ( 4.691 3.057 0.000) 5.599 5.356 ( -0.146 0.302 0.000) 0.336 5.585 ( 0.529 0.298 0.000) 0.607 5.686 ( 9.636 4.336 0.000) 10.566 5.939 ( -1.436 -0.829 0.000) 1.658 6.018 ( 6.090 -0.298 0.000) 6.098 6.124 ( 1.564 7.388 0.000) 7.552 6.623 ( -1.693 0.573 0.000) 1.787 6.849 ( -10.499 -3.469 0.000) 11.058 7.214 ( 3.398 -4.433 0.000) 5.586 7.394 ( 0.659 -2.099 0.000) 2.199 7.750 ( 0.364 6.215 0.000) 6.225 8.081 ( 7.218 2.441 0.000) 7.619 19.151 ( 0.818 0.457 0.000) 0.937 19.886 ( -0.917 -0.530 0.000) 1.059 20.338 ( -0.896 -0.502 0.000) 1.027 20.532 ( -0.105 -0.060 0.000) 0.121 20.577 ( 0.966 0.558 0.000) 1.116 22.403 ( 1.810 1.125 0.000) 2.132 22.960 ( -4.288 -2.609 0.000) 5.019 23.660 ( 2.817 1.357 0.000) 3.127 24.684 ( -4.825 -2.592 0.000) 5.477 25.161 ( 2.256 1.441 0.000) 2.677 25.256 ( -0.043 -0.026 0.000) 0.050 25.303 ( 1.409 0.815 0.000) 1.627 25.430 ( -1.138 -0.657 0.000) 1.314 26.230 ( 0.814 0.247 0.000) 0.850 26.875 ( -4.966 -2.833 0.000) 5.718 27.329 ( -1.839 0.214 0.000) 1.852 27.478 ( 0.478 -0.743 0.000) 0.883 27.959 ( -2.352 -1.537 0.000) 2.809 28.091 ( -1.324 -0.763 0.000) 1.528 28.197 ( 1.314 0.757 0.000) 1.517 28.325 ( -0.254 -0.146 0.000) 0.293 28.553 ( 6.157 1.623 0.000) 6.368 28.718 ( 2.044 2.563 0.000) 3.278 28.767 ( 0.916 1.525 0.000) 1.779 29.652 ( 0.346 0.200 0.000) 0.399 29.846 ( -0.683 -0.394 0.000) 0.788 29.850 ( -0.138 0.402 0.000) 0.425 29.888 ( 0.417 0.241 0.000) 0.482 30.026 ( -1.051 -1.857 0.000) 2.133 30.650 ( -3.513 -1.869 0.000) 3.979 31.304 ( 8.936 5.551 0.000) 10.520 31.894 ( -3.979 -2.957 0.000) 4.957 32.141 ( -1.429 -0.082 0.000) 1.431 33.542 ( 6.644 3.287 0.000) 7.413 34.143 ( -7.846 -4.153 0.000) 8.878 34.713 ( 2.511 1.394 0.000) 2.872 ======================= Grid point 3 (4/64) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.570 ( -0.000 -0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 -0.000 0.000) 0.000 3.732 ( -0.000 -0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.487 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 -0.000 0.000) 0.000 5.099 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.592 ( 0.000 0.000 0.000) 0.000 5.805 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.183 ( 0.000 -0.000 0.000) 0.000 6.644 ( 0.000 0.000 0.000) 0.000 6.705 ( 0.000 0.000 0.000) 0.000 7.225 ( 0.000 0.000 0.000) 0.000 7.386 ( 0.000 0.000 0.000) 0.000 7.782 ( 0.000 0.000 0.000) 0.000 8.162 ( 0.000 0.000 0.000) 0.000 19.162 ( 0.000 0.000 0.000) 0.000 19.874 ( 0.000 0.000 0.000) 0.000 20.326 ( 0.000 0.000 0.000) 0.000 20.530 ( 0.000 0.000 0.000) 0.000 20.590 ( 0.000 0.000 0.000) 0.000 22.431 ( 0.000 0.000 0.000) 0.000 22.900 ( 0.000 0.000 0.000) 0.000 23.694 ( 0.000 0.000 0.000) 0.000 24.622 ( 0.000 0.000 0.000) 0.000 25.192 ( 0.000 0.000 0.000) 0.000 25.255 ( 0.000 0.000 0.000) 0.000 25.325 ( 0.000 -0.000 0.000) 0.000 25.412 ( 0.000 0.000 0.000) 0.000 26.241 ( 0.000 0.000 0.000) 0.000 26.808 ( 0.000 0.000 0.000) 0.000 27.307 ( 0.000 0.000 0.000) 0.000 27.478 ( 0.000 0.000 0.000) 0.000 27.931 ( 0.000 0.000 0.000) 0.000 28.074 ( 0.000 0.000 0.000) 0.000 28.216 ( 0.000 0.000 0.000) 0.000 28.319 ( 0.000 0.000 0.000) 0.000 28.629 ( 0.000 0.000 0.000) 0.000 28.748 ( 0.000 0.000 0.000) 0.000 28.786 ( 0.000 0.000 0.000) 0.000 29.657 ( 0.000 0.000 0.000) 0.000 29.836 ( 0.000 0.000 0.000) 0.000 29.856 ( 0.000 0.000 0.000) 0.000 29.894 ( 0.000 0.000 0.000) 0.000 29.997 ( 0.000 0.000 0.000) 0.000 30.603 ( 0.000 0.000 0.000) 0.000 31.445 ( 0.000 0.000 0.000) 0.000 31.820 ( 0.000 0.000 0.000) 0.000 32.127 ( 0.000 0.000 0.000) 0.000 33.647 ( 0.000 0.000 0.000) 0.000 34.023 ( 0.000 0.000 0.000) 0.000 34.744 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/64) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 17.071 32.725 0.000) 36.910 1.519 ( 19.949 34.553 0.000) 39.898 2.299 ( 29.425 49.037 0.000) 57.188 3.275 ( -6.651 -21.060 0.000) 22.086 3.337 ( -5.359 -9.167 0.000) 10.619 3.619 ( -10.880 -19.119 0.000) 21.998 3.695 ( -20.759 -16.319 0.000) 26.405 4.069 ( 2.205 -8.060 0.000) 8.356 4.123 ( -1.074 -1.490 0.000) 1.836 4.614 ( 1.242 -6.618 0.000) 6.734 4.642 ( 2.761 4.190 0.000) 5.018 4.776 ( -4.328 1.790 0.000) 4.683 4.940 ( 0.472 1.631 0.000) 1.698 5.076 ( 3.873 6.268 0.000) 7.368 5.216 ( -6.454 -7.015 0.000) 9.533 5.276 ( -6.126 -11.619 0.000) 13.135 5.581 ( 0.307 0.541 0.000) 0.622 5.714 ( 6.164 14.991 0.000) 16.209 5.829 ( 1.756 0.127 0.000) 1.760 5.949 ( -0.895 -1.550 0.000) 1.790 6.189 ( 5.869 5.436 0.000) 8.000 6.625 ( -1.255 -3.964 0.000) 4.158 6.897 ( -5.252 -12.775 0.000) 13.812 7.205 ( -1.743 4.399 0.000) 4.731 7.429 ( -3.762 0.930 0.000) 3.875 7.736 ( 8.822 3.295 0.000) 9.417 8.018 ( 2.064 7.287 0.000) 7.574 19.160 ( 1.233 2.160 0.000) 2.488 19.892 ( -0.623 -1.079 0.000) 1.246 20.334 ( -1.062 -1.863 0.000) 2.144 20.532 ( -0.070 -0.122 0.000) 0.140 20.570 ( 0.656 1.137 0.000) 1.312 22.393 ( 1.237 2.024 0.000) 2.372 22.994 ( -2.770 -4.606 0.000) 5.374 23.635 ( 1.456 2.957 0.000) 3.296 24.709 ( -3.510 -6.381 0.000) 7.282 25.145 ( 1.682 2.693 0.000) 3.175 25.254 ( -0.106 -0.183 0.000) 0.212 25.296 ( 0.960 1.661 0.000) 1.918 25.437 ( -0.702 -1.215 0.000) 1.403 26.237 ( 0.861 1.839 0.000) 2.031 26.886 ( -4.262 -7.414 0.000) 8.552 27.355 ( 1.313 -0.372 0.000) 1.364 27.471 ( -1.404 -0.212 0.000) 1.420 27.977 ( -1.847 -2.947 0.000) 3.478 28.098 ( -1.001 -1.735 0.000) 2.003 28.192 ( 0.991 1.719 0.000) 1.984 28.325 ( -0.164 -0.286 0.000) 0.329 28.527 ( 2.196 6.945 0.000) 7.284 28.683 ( 2.490 2.034 0.000) 3.215 28.767 ( 1.881 1.752 0.000) 2.570 29.649 ( 0.213 0.369 0.000) 0.426 29.850 ( -0.455 -0.788 0.000) 0.910 29.857 ( 0.529 -0.003 0.000) 0.529 29.886 ( 0.295 0.510 0.000) 0.589 30.053 ( -0.873 0.713 0.000) 1.127 30.618 ( -4.222 -7.697 0.000) 8.779 31.276 ( 6.754 11.143 0.000) 13.030 31.939 ( -1.954 -2.194 0.000) 2.938 32.136 ( -0.852 -2.866 0.000) 2.989 33.500 ( 3.415 6.728 0.000) 7.545 34.196 ( -4.441 -8.239 0.000) 9.359 34.690 ( 1.594 2.870 0.000) 3.282 ======================= Grid point 9 (6/64) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 21.769 24.800 0.000) 32.999 2.255 ( 23.566 27.455 0.000) 36.182 2.814 ( -22.553 -8.335 0.000) 24.044 2.932 ( -27.975 -8.051 0.000) 29.111 3.113 ( 8.838 -15.973 0.000) 18.255 3.372 ( 7.738 -21.604 0.000) 22.948 3.531 ( 22.647 28.605 0.000) 36.485 4.098 ( -2.102 2.459 0.000) 3.235 4.123 ( 3.001 2.597 0.000) 3.968 4.288 ( -25.140 -0.127 0.000) 25.141 4.662 ( -19.221 -8.350 0.000) 20.956 4.715 ( -0.946 5.331 0.000) 5.414 4.913 ( 6.417 -10.597 0.000) 12.388 4.960 ( 2.492 -2.913 0.000) 3.833 5.178 ( 1.067 3.454 0.000) 3.615 5.191 ( 6.653 -16.648 0.000) 17.928 5.589 ( 0.198 -0.001 0.000) 0.198 5.812 ( 0.101 4.737 0.000) 4.738 5.921 ( -0.540 -0.718 0.000) 0.898 6.016 ( 6.121 3.899 0.000) 7.258 6.255 ( -0.675 -0.884 0.000) 1.112 6.631 ( -0.354 -0.658 0.000) 0.748 6.752 ( -2.732 1.792 0.000) 3.268 7.196 ( 1.945 -2.835 0.000) 3.438 7.397 ( -2.024 4.007 0.000) 4.489 7.866 ( -1.369 4.632 0.000) 4.831 8.097 ( 3.888 -1.160 0.000) 4.058 19.201 ( -0.615 3.654 0.000) 3.705 19.874 ( -0.295 -0.509 0.000) 0.588 20.300 ( 0.311 -2.661 0.000) 2.680 20.530 ( -0.034 -0.062 0.000) 0.071 20.590 ( 0.311 0.538 0.000) 0.621 22.435 ( 0.702 1.674 0.000) 1.815 22.908 ( -1.817 -2.118 0.000) 2.791 23.680 ( 1.195 0.595 0.000) 1.335 24.603 ( -1.083 -4.279 0.000) 4.414 25.191 ( 0.781 1.220 0.000) 1.448 25.251 ( 0.071 -0.317 0.000) 0.325 25.332 ( 0.577 1.837 0.000) 1.925 25.409 ( -0.572 -1.381 0.000) 1.495 26.273 ( -0.408 3.525 0.000) 3.549 26.755 ( -0.482 -7.140 0.000) 7.157 27.351 ( -1.974 1.297 0.000) 2.362 27.453 ( 0.867 -1.471 0.000) 1.708 27.936 ( -0.665 -0.416 0.000) 0.784 28.069 ( -0.310 -1.046 0.000) 1.091 28.228 ( 0.357 2.008 0.000) 2.040 28.312 ( -0.137 -1.129 0.000) 1.137 28.617 ( 1.565 3.697 0.000) 4.015 28.750 ( 1.682 0.905 0.000) 1.910 28.804 ( -0.208 1.205 0.000) 1.223 29.657 ( 0.136 0.280 0.000) 0.311 29.835 ( -0.228 -0.506 0.000) 0.555 29.870 ( -0.038 1.232 0.000) 1.233 29.894 ( 0.120 0.280 0.000) 0.305 30.039 ( -2.347 3.227 0.000) 3.990 30.485 ( 1.931 -11.295 0.000) 11.459 31.501 ( 2.975 10.223 0.000) 10.647 31.869 ( -4.024 1.058 0.000) 4.161 32.093 ( 0.715 -4.607 0.000) 4.662 33.645 ( 3.455 6.391 0.000) 7.265 34.026 ( -3.919 -6.827 0.000) 7.872 34.734 ( 0.997 0.649 0.000) 1.190 ======================= Grid point 10 (7/64) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( -34.635 -9.837 0.000) 36.005 2.255 ( -35.553 -6.677 0.000) 36.175 2.688 ( 19.907 15.330 0.000) 25.126 2.933 ( 20.986 20.233 0.000) 29.151 3.168 ( 1.413 -11.705 0.000) 11.790 3.371 ( 14.751 -17.510 0.000) 22.896 3.585 ( -23.001 -8.426 0.000) 24.495 4.016 ( -5.702 6.920 0.000) 8.967 4.099 ( -0.944 2.995 0.000) 3.140 4.366 ( 8.288 18.408 0.000) 20.188 4.629 ( 17.753 6.371 0.000) 18.861 4.712 ( -4.356 3.498 0.000) 5.587 4.964 ( 1.568 -3.674 0.000) 3.995 4.969 ( 8.782 -4.704 0.000) 9.962 5.160 ( 10.173 -16.616 0.000) 19.483 5.177 ( -3.688 0.880 0.000) 3.792 5.589 ( -0.092 -0.175 0.000) 0.198 5.836 ( -2.091 2.032 0.000) 2.916 5.921 ( 0.892 0.109 0.000) 0.898 6.015 ( -7.069 -4.356 0.000) 8.303 6.229 ( -0.858 1.335 0.000) 1.587 6.614 ( -1.520 1.156 0.000) 1.910 6.729 ( -0.136 3.062 0.000) 3.065 7.257 ( 5.751 -5.965 0.000) 8.286 7.408 ( -1.537 4.858 0.000) 5.095 7.813 ( -7.225 4.101 0.000) 8.308 8.118 ( 0.183 -3.668 0.000) 3.673 19.201 ( -2.846 2.356 0.000) 3.695 19.874 ( 0.588 0.001 0.000) 0.588 20.300 ( 2.139 -1.597 0.000) 2.669 20.530 ( 0.071 -0.001 0.000) 0.071 20.590 ( -0.621 -0.000 0.000) 0.621 22.435 ( -1.858 0.254 0.000) 1.875 22.909 ( 2.840 0.474 0.000) 2.879 23.683 ( -0.926 -0.804 0.000) 1.226 24.601 ( 4.107 -1.151 0.000) 4.266 25.190 ( -1.539 -0.031 0.000) 1.539 25.251 ( 0.240 -0.221 0.000) 0.326 25.332 ( -1.880 0.420 0.000) 1.926 25.409 ( 1.482 -0.196 0.000) 1.495 26.276 ( -2.696 2.065 0.000) 3.396 26.754 ( 6.374 -3.142 0.000) 7.107 27.339 ( -0.991 2.369 0.000) 2.568 27.463 ( 1.544 -1.441 0.000) 2.112 27.938 ( 0.826 0.317 0.000) 0.884 28.069 ( 1.060 -0.255 0.000) 1.090 28.228 ( -1.917 0.694 0.000) 2.039 28.312 ( 1.046 -0.446 0.000) 1.137 28.641 ( -2.295 -0.129 0.000) 2.298 28.731 ( -3.055 -0.433 0.000) 3.086 28.795 ( -1.525 0.966 0.000) 1.805 29.657 ( -0.311 0.022 0.000) 0.311 29.835 ( 0.552 -0.055 0.000) 0.555 29.866 ( -1.346 0.738 0.000) 1.535 29.894 ( -0.303 0.036 0.000) 0.305 30.052 ( -0.798 3.471 0.000) 3.561 30.481 ( 8.695 -7.398 0.000) 11.417 31.496 ( -10.545 2.677 0.000) 10.879 31.879 ( 1.489 4.033 0.000) 4.299 32.083 ( 3.142 -2.971 0.000) 4.324 33.652 ( -6.949 0.016 0.000) 6.949 34.021 ( 7.679 0.124 0.000) 7.680 34.735 ( -1.025 -0.549 0.000) 1.163 ======================= Grid point 15 (8/64) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( -0.000 -0.000 0.000) 0.000 2.630 ( -0.000 -0.000 0.000) 0.000 2.705 ( -0.000 0.000 0.000) 0.000 2.835 ( -0.000 -0.000 0.000) 0.000 2.846 ( -0.000 -0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 4.030 ( -0.000 0.000 0.000) 0.000 4.125 ( -0.000 -0.000 0.000) 0.000 4.244 ( 0.000 0.000 0.000) 0.000 4.334 ( -0.000 -0.000 0.000) 0.000 4.423 ( -0.000 -0.000 0.000) 0.000 4.772 ( -0.000 -0.000 0.000) 0.000 4.808 ( -0.000 0.000 0.000) 0.000 4.898 ( 0.000 -0.000 0.000) 0.000 4.904 ( -0.000 -0.000 0.000) 0.000 5.218 ( -0.000 -0.000 0.000) 0.000 5.588 ( -0.000 -0.000 0.000) 0.000 5.860 ( -0.000 -0.000 0.000) 0.000 5.913 ( -0.000 -0.000 0.000) 0.000 6.122 ( -0.000 -0.000 0.000) 0.000 6.154 ( 0.000 0.000 0.000) 0.000 6.614 ( -0.000 -0.000 0.000) 0.000 6.937 ( -0.000 -0.000 0.000) 0.000 7.023 ( -0.000 0.000 0.000) 0.000 7.475 ( -0.000 -0.000 0.000) 0.000 7.951 ( 0.000 -0.000 0.000) 0.000 8.049 ( -0.000 0.000 0.000) 0.000 19.252 ( -0.000 -0.000 0.000) 0.000 19.868 ( -0.000 -0.000 0.000) 0.000 20.263 ( -0.000 -0.000 0.000) 0.000 20.529 ( -0.000 -0.000 0.000) 0.000 20.596 ( -0.000 -0.000 0.000) 0.000 22.457 ( -0.000 -0.000 0.000) 0.000 22.882 ( -0.000 -0.000 0.000) 0.000 23.685 ( -0.000 -0.000 0.000) 0.000 24.550 ( -0.000 -0.000 0.000) 0.000 25.206 ( -0.000 -0.000 0.000) 0.000 25.247 ( -0.000 -0.000 0.000) 0.000 25.372 ( 0.000 0.000 0.000) 0.000 25.375 ( -0.000 -0.000 0.000) 0.000 26.329 ( -0.000 -0.000 0.000) 0.000 26.657 ( -0.000 -0.000 0.000) 0.000 27.374 ( -0.000 -0.000 0.000) 0.000 27.426 ( -0.000 -0.000 0.000) 0.000 27.934 ( 0.000 -0.000 0.000) 0.000 28.057 ( -0.000 -0.000 0.000) 0.000 28.265 ( -0.000 -0.000 0.000) 0.000 28.286 ( 0.000 0.000 0.000) 0.000 28.662 ( -0.000 -0.000 0.000) 0.000 28.760 ( 0.000 -0.000 0.000) 0.000 28.819 ( -0.000 -0.000 0.000) 0.000 29.661 ( -0.000 -0.000 0.000) 0.000 29.829 ( -0.000 -0.000 0.000) 0.000 29.888 ( -0.000 -0.000 0.000) 0.000 29.898 ( -0.000 -0.000 0.000) 0.000 30.111 ( -0.000 -0.000 0.000) 0.000 30.312 ( -0.000 -0.000 0.000) 0.000 31.624 ( -0.000 -0.000 0.000) 0.000 31.928 ( 0.000 -0.000 0.000) 0.000 31.991 ( -0.000 0.000 0.000) 0.000 33.755 ( 0.000 0.000 0.000) 0.000 33.911 ( 0.000 -0.000 0.000) 0.000 34.741 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (9/64) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 -0.000 41.492) 41.492 0.824 ( 0.000 0.000 41.492) 41.492 1.352 ( -0.000 0.000 67.112) 67.112 3.659 ( 0.000 -0.000 12.019) 12.019 4.169 ( -0.000 0.000 0.244) 0.244 4.169 ( 0.000 0.000 0.244) 0.244 4.198 ( 0.000 0.000 3.351) 3.351 4.311 ( 0.000 -0.000 5.221) 5.221 4.311 ( 0.000 0.000 5.221) 5.221 4.548 ( 0.000 0.000 6.922) 6.922 4.693 ( 0.000 0.000 5.073) 5.073 4.693 ( 0.000 0.000 5.073) 5.073 4.896 ( 0.000 0.000 0.513) 0.513 4.975 ( 0.000 0.000 9.964) 9.964 4.975 ( 0.000 -0.000 9.964) 9.964 5.382 ( 0.000 0.000 2.319) 2.319 5.382 ( 0.000 -0.000 2.319) 2.319 5.815 ( 0.000 0.000 9.175) 9.175 5.891 ( 0.000 0.000 2.050) 2.050 5.891 ( 0.000 -0.000 2.050) 2.050 6.285 ( 0.000 0.000 4.003) 4.003 6.968 ( 0.000 0.000 -1.605) 1.605 7.137 ( 0.000 0.000 -1.815) 1.815 7.137 ( -0.000 0.000 -1.815) 1.815 7.502 ( 0.000 0.000 -2.776) 2.776 7.530 ( 0.000 0.000 -2.861) 2.861 7.530 ( 0.000 0.000 -2.861) 2.861 19.107 ( 0.000 0.000 -1.235) 1.235 19.107 ( 0.000 0.000 -1.235) 1.235 20.527 ( 0.000 0.000 -0.726) 0.726 20.527 ( 0.000 0.000 -0.726) 0.726 22.326 ( 0.000 0.000 -3.116) 3.116 22.670 ( 0.000 0.000 -13.818) 13.818 23.299 ( 0.000 0.000 10.191) 10.191 23.455 ( 0.000 -0.000 -6.893) 6.893 23.455 ( 0.000 0.000 -6.893) 6.893 24.828 ( 0.000 0.000 -16.344) 16.344 25.223 ( -0.000 0.000 -4.114) 4.114 25.223 ( -0.000 0.000 -4.114) 4.114 26.235 ( 0.000 -0.000 3.375) 3.375 26.235 ( 0.000 0.000 3.375) 3.375 26.700 ( -0.000 0.000 4.572) 4.572 27.096 ( 0.000 -0.000 -1.092) 1.092 27.371 ( -0.000 0.000 -10.344) 10.344 27.371 ( 0.000 -0.000 -10.344) 10.344 28.109 ( 0.000 0.000 -0.964) 0.964 28.242 ( 0.000 0.000 6.532) 6.532 28.242 ( 0.000 0.000 6.532) 6.532 28.468 ( 0.000 -0.000 -11.966) 11.966 28.468 ( 0.000 -0.000 -11.966) 11.966 29.484 ( 0.000 -0.000 4.784) 4.784 29.824 ( 0.000 0.000 -0.034) 0.034 29.824 ( 0.000 0.000 -0.034) 0.034 29.990 ( 0.000 0.000 -5.995) 5.995 30.049 ( 0.000 0.000 12.779) 12.779 30.049 ( -0.000 0.000 12.779) 12.779 31.094 ( 0.000 0.000 6.640) 6.640 31.094 ( 0.000 0.000 6.640) 6.640 32.061 ( 0.000 0.000 -8.741) 8.741 32.276 ( 0.000 0.000 2.441) 2.441 33.298 ( 0.000 0.000 -4.322) 4.322 33.298 ( 0.000 0.000 -4.322) 4.322 34.410 ( 0.000 -0.000 -10.717) 10.717 ======================= Grid point 44 (10/64) ======================= q-point: ( 0.17 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 24.764 14.741 25.344) 38.378 1.153 ( 23.347 12.846 28.701) 39.165 1.945 ( 38.303 22.226 47.340) 64.825 3.542 ( -10.972 -6.643 6.370) 14.321 3.733 ( -17.586 -7.545 9.140) 21.207 3.937 ( -13.593 -10.300 1.331) 17.107 4.086 ( -13.208 -10.346 8.221) 18.684 4.255 ( -4.595 -1.607 7.241) 8.725 4.358 ( -4.781 -1.624 2.099) 5.468 4.513 ( -9.212 -1.314 3.253) 9.857 4.652 ( 4.512 1.143 7.370) 8.717 4.794 ( 10.472 3.361 1.028) 11.046 5.015 ( 3.720 3.857 8.440) 9.997 5.079 ( 6.395 3.060 10.492) 12.662 5.214 ( 11.790 6.427 0.510) 13.438 5.375 ( -1.498 -0.626 2.279) 2.798 5.449 ( 2.425 0.913 -1.011) 2.782 5.774 ( -2.870 -2.704 10.341) 11.067 5.907 ( -0.340 5.114 1.149) 5.253 5.931 ( 5.806 -0.589 0.918) 5.908 6.175 ( -4.001 -2.197 9.255) 10.320 6.756 ( -9.530 -5.330 0.562) 10.934 7.068 ( -9.636 -3.811 -2.721) 10.713 7.175 ( -0.157 -1.420 -3.305) 3.600 7.362 ( 1.444 -1.936 -2.756) 3.665 7.603 ( 3.944 5.374 -3.159) 7.377 7.816 ( 11.411 5.628 -4.458) 13.482 19.117 ( 0.714 0.410 -1.276) 1.518 19.413 ( 16.468 9.507 -15.884) 24.776 20.487 ( -3.910 -2.244 0.103) 4.509 20.532 ( 0.384 0.209 -0.296) 0.528 21.334 ( -40.150 -23.176 36.532) 59.023 22.377 ( 1.141 0.673 1.771) 2.212 23.119 ( -5.429 -3.141 3.730) 7.298 23.497 ( 2.508 1.371 -7.762) 8.271 24.225 ( 12.078 7.018 -36.114) 38.722 24.868 ( 2.969 1.735 -16.032) 16.397 25.241 ( 1.391 0.767 -3.544) 3.884 25.276 ( 2.956 1.739 -2.979) 4.543 25.883 ( -10.778 -6.224 23.087) 26.228 26.238 ( 0.194 0.084 3.033) 3.041 26.923 ( -3.795 -2.156 -9.016) 10.017 27.174 ( 6.320 3.844 -9.844) 12.314 27.369 ( 0.520 -0.117 -8.972) 8.987 27.491 ( 6.781 4.132 -21.588) 23.003 28.052 ( -1.858 -1.250 -4.178) 4.740 28.235 ( -1.797 0.137 3.036) 3.531 28.288 ( 1.685 -0.286 4.832) 5.125 28.485 ( 1.626 1.470 -10.071) 10.307 28.563 ( 7.309 3.930 -4.978) 9.677 29.304 ( -11.091 -6.354 24.320) 27.474 29.669 ( -3.072 -1.776 1.627) 3.904 29.821 ( -0.346 -0.061 -0.397) 0.530 29.973 ( -1.305 -0.847 3.486) 3.817 30.003 ( -1.618 -0.818 11.053) 11.201 30.092 ( 1.448 0.604 7.622) 7.782 30.875 ( -6.618 -3.918 12.033) 14.281 31.159 ( 5.740 3.479 5.627) 8.759 32.010 ( -2.788 -1.798 0.263) 3.328 32.168 ( -3.286 -1.671 0.724) 3.756 33.355 ( 4.456 2.426 -4.493) 6.777 33.928 ( 15.463 9.037 -29.834) 34.797 34.426 ( 2.860 1.628 -13.001) 13.411 ======================= Grid point 45 (11/64) ======================= q-point: ( 0.33 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 28.635 14.891 16.247) 36.134 1.854 ( 31.551 18.420 11.962) 38.443 2.898 ( 27.840 17.180 26.887) 42.345 3.162 ( -13.720 -5.691 5.457) 15.824 3.292 ( -21.149 -8.559 10.922) 25.294 3.650 ( -3.658 -13.832 5.763) 15.425 3.774 ( -6.742 -3.064 10.100) 12.524 4.155 ( -1.799 -4.386 7.294) 8.699 4.196 ( -17.596 7.546 3.169) 19.406 4.326 ( -1.766 -8.776 6.066) 10.814 4.718 ( 0.249 0.459 6.991) 7.011 4.940 ( -5.713 -3.266 4.243) 7.830 4.996 ( -6.427 -6.562 2.636) 9.556 5.166 ( 1.103 2.057 9.788) 10.063 5.232 ( 3.830 0.793 11.188) 11.852 5.385 ( 0.685 0.077 3.290) 3.362 5.591 ( 6.194 3.947 -0.645) 7.372 5.765 ( 3.385 0.212 8.401) 9.060 5.944 ( -0.106 0.702 1.022) 1.245 6.058 ( 5.082 3.439 0.047) 6.137 6.139 ( 0.051 1.106 5.491) 5.602 6.623 ( -2.227 0.646 0.027) 2.319 6.822 ( -10.269 -2.950 -1.796) 10.834 7.178 ( 3.211 -4.393 -3.576) 6.511 7.359 ( 0.289 -2.103 -3.378) 3.990 7.713 ( 0.501 5.859 -3.601) 6.895 8.031 ( 7.110 2.445 -4.915) 8.983 19.136 ( 0.765 0.437 -1.381) 1.638 19.744 ( 10.762 6.192 -11.949) 17.232 20.310 ( -9.629 -5.501 1.726) 11.223 20.543 ( 0.421 0.200 0.737) 0.871 20.829 ( -7.555 -4.347 16.567) 18.720 22.420 ( 1.934 1.175 1.635) 2.792 22.987 ( -4.757 -2.829 2.299) 5.993 23.546 ( 1.383 0.606 -10.708) 10.814 24.314 ( -0.294 -0.067 -28.257) 28.259 24.942 ( 2.549 1.584 -15.150) 15.444 25.281 ( 1.803 0.811 -3.063) 3.646 25.328 ( 0.967 0.798 -0.349) 1.302 25.726 ( -3.402 -2.016 22.037) 22.389 26.241 ( 0.092 -0.050 1.785) 1.788 26.785 ( -5.452 -2.991 -8.097) 10.210 27.224 ( -0.672 0.216 -8.877) 8.905 27.394 ( 1.573 -0.061 -5.893) 6.100 27.596 ( 1.867 1.426 -23.041) 23.160 28.042 ( 1.033 -0.315 -5.845) 5.944 28.175 ( -3.655 -0.275 -4.538) 5.834 28.307 ( 1.222 -0.740 4.582) 4.799 28.553 ( 2.732 2.337 -10.985) 11.558 28.739 ( 6.129 3.120 3.843) 7.879 29.124 ( -4.231 -2.077 25.926) 26.351 29.647 ( 0.097 0.067 -0.364) 0.383 29.812 ( -0.529 0.170 -1.425) 1.529 29.924 ( -1.830 -1.652 2.383) 3.429 29.995 ( 0.251 0.330 10.087) 10.096 30.101 ( -0.116 -0.516 9.035) 9.051 30.757 ( -3.627 -2.211 10.283) 11.126 31.359 ( 9.103 5.760 4.459) 11.659 31.920 ( -4.266 -3.301 2.728) 6.044 32.108 ( -2.096 -0.381 -2.927) 3.620 33.488 ( 6.095 2.969 -5.351) 8.637 33.997 ( -3.867 -1.798 -13.762) 14.408 34.531 ( 3.875 2.158 -16.489) 17.075 ======================= Grid point 46 (12/64) ======================= q-point: (-0.50 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 0.000 0.000 6.377) 6.377 2.507 ( 0.000 0.000 7.706) 7.706 2.631 ( 0.000 0.000 13.325) 13.325 2.684 ( -0.000 -0.000 11.282) 11.282 3.474 ( 0.000 0.000 9.059) 9.059 3.667 ( 0.000 -0.000 6.920) 6.920 3.873 ( -0.000 -0.000 13.077) 13.077 3.993 ( 0.000 0.000 10.643) 10.643 4.101 ( 0.000 0.000 6.909) 6.909 4.200 ( 0.000 0.000 12.007) 12.007 4.512 ( 0.000 0.000 3.699) 3.699 4.780 ( 0.000 0.000 10.843) 10.843 5.015 ( 0.000 -0.000 -0.496) 0.496 5.197 ( 0.000 -0.000 9.936) 9.936 5.282 ( 0.000 0.000 10.714) 10.714 5.392 ( 0.000 0.000 4.153) 4.153 5.660 ( 0.000 0.000 4.555) 4.555 5.821 ( 0.000 0.000 3.347) 3.347 5.935 ( 0.000 0.000 0.997) 0.997 6.128 ( -0.000 0.000 3.054) 3.054 6.161 ( 0.000 -0.000 0.385) 0.385 6.636 ( 0.000 0.000 -3.392) 3.392 6.686 ( 0.000 0.000 1.534) 1.534 7.189 ( 0.000 0.000 -3.560) 3.560 7.345 ( 0.000 0.000 -4.033) 4.033 7.745 ( 0.000 0.000 -3.593) 3.593 8.111 ( 0.000 0.000 -5.085) 5.085 19.147 ( 0.000 0.000 -1.448) 1.448 19.913 ( 0.000 0.000 -2.532) 2.532 20.143 ( 0.000 0.000 -5.486) 5.486 20.548 ( 0.000 0.000 1.362) 1.362 20.758 ( 0.000 0.000 10.103) 10.103 22.450 ( 0.000 0.000 1.812) 1.812 22.921 ( 0.000 0.000 1.815) 1.815 23.561 ( 0.000 0.000 -12.352) 12.352 24.304 ( 0.000 0.000 -25.502) 25.502 24.976 ( 0.000 0.000 -14.462) 14.462 25.310 ( 0.000 0.000 -5.707) 5.707 25.334 ( 0.000 0.000 3.660) 3.660 25.688 ( 0.000 0.000 21.198) 21.198 26.241 ( 0.000 0.000 0.688) 0.688 26.713 ( 0.000 0.000 -8.359) 8.359 27.213 ( 0.000 0.000 -8.138) 8.138 27.409 ( 0.000 0.000 -4.938) 4.938 27.617 ( 0.000 0.000 -21.303) 21.303 28.057 ( 0.000 0.000 -2.747) 2.747 28.132 ( 0.000 0.000 -10.484) 10.484 28.315 ( 0.000 0.000 4.689) 4.689 28.597 ( 0.000 0.000 -12.540) 12.540 28.816 ( 0.000 0.000 7.077) 7.077 29.078 ( 0.000 0.000 24.109) 24.109 29.651 ( 0.000 0.000 -0.392) 0.392 29.809 ( 0.000 0.000 -2.568) 2.568 29.893 ( 0.000 0.000 2.494) 2.494 30.002 ( 0.000 0.000 9.405) 9.405 30.094 ( 0.000 0.000 10.075) 10.075 30.708 ( 0.000 0.000 10.269) 10.269 31.510 ( 0.000 0.000 4.661) 4.661 31.833 ( 0.000 0.000 2.456) 2.456 32.087 ( 0.000 0.000 -3.648) 3.648 33.581 ( 0.000 0.000 -6.457) 6.457 33.923 ( 0.000 0.000 -9.536) 9.536 34.579 ( 0.000 0.000 -15.884) 15.884 ======================= Grid point 51 (13/64) ======================= q-point: ( 0.17 0.17 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 14.903 27.425 18.909) 36.493 1.653 ( 18.013 31.295 14.398) 38.874 2.667 ( 23.497 39.768 33.150) 56.856 3.279 ( -7.520 -16.533 2.841) 18.384 3.486 ( -2.128 -15.033 11.409) 18.992 3.673 ( -18.348 -12.766 5.912) 23.121 3.797 ( -14.644 -19.202 9.580) 25.980 4.071 ( 2.317 -5.028 2.252) 5.977 4.248 ( 0.144 -4.181 9.982) 10.823 4.590 ( 0.452 -5.196 -0.400) 5.231 4.710 ( -0.131 3.593 3.848) 5.266 4.825 ( -1.022 4.272 6.354) 7.724 5.059 ( 1.662 0.123 10.356) 10.490 5.167 ( 1.919 3.293 7.514) 8.425 5.261 ( -4.234 -3.122 5.610) 7.690 5.309 ( -4.890 -8.527 4.259) 10.713 5.567 ( 4.996 8.061 -1.468) 9.597 5.797 ( -1.979 4.894 6.309) 8.226 5.862 ( 4.936 -0.392 5.505) 7.404 6.004 ( 0.826 1.452 3.045) 3.473 6.200 ( 2.678 3.623 2.786) 5.297 6.627 ( -1.269 -4.801 0.711) 5.017 6.865 ( -4.879 -12.660 -2.747) 13.843 7.173 ( -2.003 3.893 -3.120) 5.376 7.392 ( -3.425 0.698 -3.695) 5.086 7.702 ( 8.314 3.387 -3.330) 9.575 7.969 ( 2.112 7.259 -4.773) 8.941 19.144 ( 1.125 1.956 -1.506) 2.713 19.661 ( 6.686 11.605 -14.458) 19.708 20.371 ( -5.170 -9.038 2.036) 10.610 20.542 ( 0.326 0.631 0.643) 0.958 20.890 ( -7.520 -13.046 21.484) 26.236 22.408 ( 1.274 2.121 1.584) 2.937 23.022 ( -3.125 -5.301 2.413) 6.610 23.532 ( 0.688 1.514 -9.738) 9.879 24.306 ( 0.173 0.126 -29.840) 29.841 24.932 ( 2.233 3.697 -15.162) 15.765 25.264 ( 0.641 1.372 -3.014) 3.373 25.320 ( 1.037 1.535 -1.343) 2.288 25.751 ( -2.811 -4.806 22.497) 23.175 26.253 ( 0.611 1.223 2.256) 2.638 26.795 ( -4.611 -8.229 -8.147) 12.464 27.251 ( 1.565 1.281 -8.803) 9.032 27.377 ( -0.408 1.389 -6.880) 7.031 27.577 ( 1.943 2.728 -23.736) 23.971 28.038 ( -0.391 0.514 -5.777) 5.813 28.225 ( 2.709 -3.568 -0.194) 4.484 28.262 ( -4.184 0.635 -0.270) 4.240 28.550 ( 3.189 4.151 -7.606) 9.233 28.695 ( 3.681 7.171 1.335) 8.171 29.151 ( -3.275 -6.171 26.635) 27.536 29.647 ( -0.077 -0.150 -0.218) 0.276 29.818 ( 0.293 -0.216 -1.039) 1.101 29.943 ( -1.463 -1.713 2.961) 3.721 29.993 ( 0.229 0.048 10.201) 10.204 30.113 ( 0.096 1.019 7.820) 7.887 30.736 ( -4.495 -7.645 11.182) 14.272 31.329 ( 6.855 11.169 4.496) 13.855 31.963 ( -2.286 -2.476 2.173) 4.010 32.110 ( -1.239 -3.698 -2.079) 4.420 33.449 ( 3.103 6.188 -5.112) 8.605 34.017 ( -0.830 -2.079 -16.633) 16.783 34.500 ( 2.485 4.447 -16.346) 17.122 ======================= Grid point 52 (14/64) ======================= q-point: ( 0.33 0.17 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 19.365 22.362 12.128) 31.971 2.347 ( 22.267 26.098 8.865) 35.433 2.891 ( -19.435 -8.284 7.629) 22.462 3.016 ( -25.918 -10.832 8.323) 29.297 3.252 ( 2.236 -15.628 12.284) 20.003 3.485 ( 7.166 -19.816 10.636) 23.604 3.677 ( 22.214 25.859 14.777) 37.155 4.110 ( -0.366 2.468 3.061) 3.949 4.235 ( -0.825 3.173 8.951) 9.533 4.349 ( -15.633 1.199 6.022) 16.796 4.704 ( -16.668 -4.777 5.904) 18.316 4.837 ( -2.687 0.386 9.929) 10.294 4.899 ( 1.314 -3.968 1.571) 4.465 5.107 ( 4.383 -5.774 11.606) 13.683 5.229 ( 5.782 -13.047 5.349) 15.241 5.293 ( 1.481 1.075 9.902) 10.069 5.658 ( 0.982 1.399 5.034) 5.316 5.822 ( 0.087 3.727 1.875) 4.173 5.924 ( 0.772 -1.063 0.890) 1.587 6.086 ( 3.626 2.890 6.294) 7.817 6.245 ( -1.375 1.540 -0.199) 2.074 6.619 ( 1.050 -3.887 -0.971) 4.142 6.720 ( -3.595 2.583 -2.550) 5.109 7.158 ( 1.912 -3.018 -3.710) 5.151 7.360 ( -2.055 3.770 -3.634) 5.625 7.826 ( -1.328 4.549 -3.971) 6.183 8.049 ( 3.767 -0.925 -4.710) 6.102 19.181 ( -0.543 3.223 -1.895) 3.778 19.871 ( 5.914 5.534 -5.316) 9.688 20.163 ( -5.546 -7.618 -3.142) 9.934 20.553 ( 0.029 0.686 1.972) 2.088 20.753 ( -1.135 -2.582 10.317) 10.695 22.454 ( 0.771 1.780 1.782) 2.633 22.925 ( -1.866 -2.626 1.572) 3.585 23.550 ( 0.574 -0.089 -11.995) 12.009 24.286 ( 0.014 -2.128 -25.453) 25.542 24.998 ( 0.367 3.123 -13.497) 13.859 25.293 ( 1.354 0.432 -3.795) 4.053 25.332 ( -0.168 -0.738 0.893) 1.171 25.689 ( -0.765 -1.083 21.427) 21.468 26.278 ( -0.848 3.471 1.006) 3.712 26.648 ( -0.310 -8.467 -9.029) 12.382 27.258 ( -1.732 1.944 -8.259) 8.659 27.390 ( 1.008 -0.314 -4.393) 4.518 27.614 ( 0.551 0.397 -21.812) 21.822 28.051 ( 0.547 1.363 -3.564) 3.855 28.179 ( -3.557 -0.031 -7.404) 8.214 28.256 ( 2.943 -2.893 -0.661) 4.180 28.640 ( 0.276 4.806 -8.604) 9.859 28.808 ( 2.100 2.927 5.907) 6.919 29.068 ( -0.848 -3.069 24.033) 24.243 29.652 ( 0.153 0.359 -0.304) 0.495 29.829 ( -0.096 1.411 -1.750) 2.250 29.897 ( -1.318 -0.888 2.429) 2.903 30.001 ( 0.245 0.089 9.300) 9.304 30.118 ( -1.038 2.132 8.511) 8.835 30.606 ( 1.339 -9.667 11.765) 15.286 31.570 ( 3.716 11.862 5.048) 13.417 31.872 ( -4.668 -1.003 1.493) 5.002 32.057 ( 0.464 -4.471 -3.120) 5.471 33.577 ( 3.018 5.275 -6.745) 9.079 33.925 ( -2.724 -4.877 -9.589) 11.097 34.569 ( 1.336 1.268 -15.822) 15.929 ======================= Grid point 53 (15/64) ======================= q-point: (-0.50 0.17 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( -30.781 -8.130 10.784) 33.613 2.342 ( -33.691 -5.911 8.769) 35.312 2.786 ( 19.322 13.067 9.305) 25.113 3.043 ( 19.767 20.109 10.458) 30.074 3.295 ( 11.388 -12.204 10.880) 19.925 3.488 ( 13.139 -15.619 11.268) 23.314 3.701 ( -26.274 -7.270 12.359) 29.932 4.060 ( -6.099 4.892 4.519) 9.031 4.195 ( -1.460 4.023 8.961) 9.931 4.415 ( 3.988 11.929 4.669) 13.416 4.663 ( 13.016 7.594 5.268) 15.963 4.837 ( -0.020 3.608 10.872) 11.455 4.956 ( 6.265 -0.138 1.442) 6.430 5.117 ( 2.427 -4.355 12.114) 13.100 5.204 ( 9.545 -15.609 5.243) 19.032 5.289 ( -2.623 0.023 10.099) 10.435 5.656 ( -1.838 -0.082 4.709) 5.056 5.846 ( -1.216 1.733 2.003) 2.914 5.917 ( -0.267 -1.774 0.298) 1.819 6.081 ( -5.056 -1.678 5.611) 7.737 6.237 ( -1.083 2.316 1.780) 3.115 6.593 ( -0.032 -1.188 -2.210) 2.509 6.701 ( -0.364 3.899 -1.845) 4.329 7.216 ( 5.767 -5.814 -4.086) 9.152 7.369 ( -1.463 4.651 -3.777) 6.168 7.778 ( -6.865 3.981 -3.508) 8.676 8.069 ( 0.008 -3.478 -4.844) 5.963 19.181 ( -2.516 2.080 -1.903) 3.779 19.872 ( -7.748 -2.374 -5.285) 9.675 20.162 ( 9.345 1.022 -3.179) 9.924 20.554 ( -0.579 0.307 1.983) 2.088 20.752 ( 2.793 -0.304 10.318) 10.693 22.453 ( -1.969 0.241 1.803) 2.680 22.926 ( 3.270 0.276 1.532) 3.622 23.552 ( -0.080 -0.586 -12.060) 12.074 24.285 ( 1.766 -1.053 -25.390) 25.473 24.997 ( -2.969 1.271 -13.473) 13.855 25.296 ( -1.012 -1.164 -4.112) 4.392 25.327 ( 0.674 -0.005 1.166) 1.347 25.690 ( 1.363 0.100 21.537) 21.580 26.279 ( -2.515 2.457 0.861) 3.620 26.646 ( 7.381 -3.935 -9.017) 12.300 27.252 ( -1.259 2.475 -7.722) 8.206 27.398 ( 0.447 -1.110 -4.452) 4.610 27.611 ( -0.844 -0.207 -22.241) 22.258 28.062 ( -0.877 -0.231 -3.034) 3.167 28.157 ( 0.388 2.780 -7.686) 8.183 28.270 ( 2.147 -3.381 -0.732) 4.071 28.635 ( -4.715 2.282 -9.054) 10.460 28.812 ( -3.321 -0.429 5.799) 6.697 29.063 ( 2.827 -0.678 24.558) 24.729 29.652 ( -0.394 0.050 -0.330) 0.517 29.822 ( -1.391 0.918 -1.816) 2.465 29.905 ( 1.742 0.505 2.778) 3.317 30.000 ( -0.322 -0.128 9.184) 9.191 30.122 ( -1.028 1.909 8.043) 8.330 30.605 ( 7.745 -6.045 11.988) 15.500 31.564 ( -12.281 2.906 4.863) 13.525 31.886 ( 3.622 3.603 1.947) 5.467 32.046 ( 3.065 -2.776 -3.387) 5.345 33.584 ( -5.745 -0.162 -6.763) 8.875 33.920 ( 5.336 0.074 -9.613) 10.995 34.570 ( -1.715 -0.538 -15.804) 15.906 ======================= Grid point 58 (16/64) ======================= q-point: ( 0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( -0.000 -0.000 5.829) 5.829 2.695 ( -0.000 -0.000 6.945) 6.945 2.733 ( 0.000 0.000 5.023) 5.023 2.973 ( -0.000 0.000 11.567) 11.567 2.994 ( 0.000 -0.000 14.627) 14.627 3.020 ( 0.000 0.000 13.781) 13.781 4.023 ( -0.000 0.000 3.429) 3.429 4.254 ( 0.000 0.000 1.153) 1.153 4.258 ( -0.000 -0.000 8.607) 8.607 4.431 ( -0.000 -0.000 9.514) 9.514 4.574 ( -0.000 -0.000 15.752) 15.752 4.826 ( -0.000 -0.000 6.104) 6.104 4.856 ( -0.000 -0.000 3.392) 3.392 4.954 ( -0.000 -0.000 6.531) 6.531 5.051 ( 0.000 -0.000 14.151) 14.151 5.320 ( -0.000 -0.000 9.410) 9.410 5.670 ( -0.000 -0.000 6.864) 6.864 5.868 ( -0.000 -0.000 1.255) 1.255 5.911 ( -0.000 -0.000 -0.802) 0.802 6.169 ( -0.000 -0.000 2.339) 2.339 6.179 ( 0.000 0.000 6.163) 6.163 6.573 ( -0.000 -0.000 -3.726) 3.726 6.904 ( -0.000 -0.000 -3.111) 3.111 6.987 ( -0.000 0.000 -3.582) 3.582 7.433 ( -0.000 -0.000 -4.060) 4.060 7.906 ( -0.000 -0.000 -4.508) 4.508 8.009 ( -0.000 0.000 -4.007) 4.007 19.226 ( -0.000 -0.000 -2.447) 2.447 19.961 ( -0.000 0.000 8.549) 8.549 20.043 ( -0.000 -0.000 -16.758) 16.758 20.563 ( -0.000 -0.000 3.142) 3.142 20.725 ( 0.000 -0.000 8.044) 8.044 22.477 ( -0.000 -0.000 1.916) 1.916 22.893 ( -0.000 -0.000 1.056) 1.056 23.548 ( -0.000 -0.000 -12.578) 12.578 24.258 ( -0.000 -0.000 -24.073) 24.073 25.039 ( -0.000 -0.000 -11.880) 11.880 25.299 ( 0.000 -0.000 -8.147) 8.147 25.315 ( -0.000 -0.000 4.725) 4.725 25.680 ( -0.000 -0.000 21.468) 21.468 26.344 ( -0.000 -0.000 2.191) 2.191 26.522 ( 0.000 -0.000 -11.508) 11.508 27.282 ( -0.000 -0.000 -8.156) 8.156 27.382 ( -0.000 -0.000 -2.792) 2.792 27.619 ( -0.000 -0.000 -22.036) 22.036 28.074 ( -0.000 -0.000 0.262) 0.262 28.175 ( 0.000 -0.000 -8.507) 8.507 28.220 ( -0.000 -0.000 -5.712) 5.712 28.704 ( -0.000 -0.000 -8.772) 8.772 28.841 ( -0.000 -0.000 6.542) 6.542 29.026 ( 0.000 -0.000 24.098) 24.098 29.657 ( -0.000 -0.000 -0.151) 0.151 29.861 ( 0.000 -0.000 -2.273) 2.273 29.877 ( -0.000 0.000 3.250) 3.250 30.000 ( -0.000 -0.000 8.828) 8.828 30.158 ( -0.000 -0.000 5.866) 5.866 30.473 ( 0.000 -0.000 14.882) 14.882 31.740 ( -0.000 -0.000 10.847) 10.847 31.866 ( 0.000 -0.000 -5.772) 5.772 31.972 ( -0.000 0.000 -1.944) 1.944 33.660 ( 0.000 0.000 -9.153) 9.153 33.845 ( 0.000 -0.000 -6.464) 6.464 34.583 ( 0.000 -0.000 -15.405) 15.405 ======================= Grid point 86 (17/64) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 0.000 0.000 40.409) 40.409 1.635 ( 0.000 0.000 40.409) 40.409 2.622 ( 0.000 0.000 60.325) 60.325 3.935 ( -0.000 0.000 13.840) 13.840 4.207 ( -0.000 0.000 3.408) 3.408 4.207 ( 0.000 0.000 3.408) 3.408 4.347 ( 0.000 0.000 13.232) 13.232 4.394 ( 0.000 -0.000 3.360) 3.360 4.394 ( 0.000 0.000 3.360) 3.360 4.722 ( 0.000 0.000 9.822) 9.822 4.848 ( 0.000 0.000 8.802) 8.802 4.848 ( 0.000 -0.000 8.802) 8.802 4.915 ( 0.000 0.000 1.690) 1.690 5.176 ( 0.000 0.000 8.774) 8.774 5.176 ( 0.000 0.000 8.774) 8.774 5.484 ( 0.000 0.000 8.650) 8.650 5.484 ( 0.000 0.000 8.650) 8.650 5.976 ( 0.000 0.000 7.283) 7.283 5.976 ( 0.000 0.000 7.283) 7.283 6.053 ( 0.000 0.000 13.788) 13.788 6.394 ( 0.000 -0.000 6.424) 6.424 6.938 ( 0.000 0.000 -0.671) 0.671 7.080 ( 0.000 0.000 -4.071) 4.071 7.080 ( 0.000 0.000 -4.071) 4.071 7.428 ( 0.000 0.000 -4.323) 4.323 7.464 ( -0.000 0.000 -3.120) 3.120 7.464 ( 0.000 0.000 -3.120) 3.120 19.075 ( 0.000 0.000 -1.914) 1.914 19.075 ( -0.000 0.000 -1.914) 1.914 20.514 ( 0.000 0.000 -0.377) 0.377 20.514 ( 0.000 0.000 -0.377) 0.377 22.117 ( 0.000 0.000 -18.087) 18.087 22.509 ( 0.000 0.000 -1.863) 1.863 23.276 ( 0.000 -0.000 -10.765) 10.765 23.276 ( 0.000 0.000 -10.765) 10.765 23.459 ( 0.000 0.000 4.532) 4.532 24.443 ( 0.000 0.000 -19.690) 19.690 25.080 ( 0.000 0.000 -10.014) 10.014 25.080 ( 0.000 0.000 -10.014) 10.014 26.346 ( 0.000 -0.000 7.244) 7.244 26.346 ( 0.000 -0.000 7.244) 7.244 26.766 ( 0.000 0.000 0.927) 0.927 27.069 ( 0.000 0.000 -1.389) 1.389 27.160 ( 0.000 -0.000 -10.113) 10.113 27.160 ( 0.000 0.000 -10.113) 10.113 28.101 ( 0.000 0.000 0.512) 0.512 28.166 ( 0.000 0.000 -15.037) 15.037 28.166 ( 0.000 -0.000 -15.037) 15.037 28.372 ( 0.000 0.000 3.899) 3.899 28.372 ( 0.000 0.000 3.899) 3.899 29.607 ( 0.000 0.000 7.198) 7.198 29.819 ( 0.000 0.000 -11.051) 11.051 29.829 ( 0.000 -0.000 -0.029) 0.029 29.829 ( 0.000 0.000 -0.029) 0.029 30.345 ( 0.000 0.000 16.319) 16.319 30.345 ( 0.000 0.000 16.319) 16.319 31.264 ( -0.000 0.000 9.796) 9.796 31.264 ( -0.000 0.000 9.796) 9.796 31.854 ( -0.000 0.000 -12.082) 12.082 32.303 ( 0.000 0.000 0.366) 0.366 33.175 ( 0.000 0.000 -7.935) 7.935 33.175 ( -0.000 0.000 -7.935) 7.935 34.120 ( 0.000 0.000 -17.820) 17.820 ======================= Grid point 87 (18/64) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 11.163 6.691 34.808) 37.161 1.806 ( 13.401 7.463 35.446) 38.622 2.961 ( 24.324 14.047 51.663) 58.805 3.680 ( -15.854 -9.634 8.595) 20.446 3.951 ( -19.282 -2.375 8.467) 21.193 4.054 ( -2.535 -12.817 11.684) 17.528 4.273 ( -7.566 -8.141 11.172) 15.758 4.391 ( -6.171 6.749 5.921) 10.895 4.440 ( -7.191 -3.976 6.326) 10.370 4.642 ( -3.291 -4.626 8.621) 10.322 4.766 ( 2.825 0.946 4.461) 5.364 4.907 ( 6.457 2.482 8.727) 11.136 5.126 ( 8.894 6.124 1.234) 10.869 5.275 ( 4.958 4.974 7.451) 10.239 5.307 ( 9.239 3.275 8.276) 12.829 5.484 ( -0.403 -0.596 9.694) 9.720 5.519 ( 2.118 1.350 8.068) 8.450 5.933 ( -2.689 -1.324 6.131) 6.825 5.987 ( 1.148 0.950 7.430) 7.578 6.074 ( 0.800 0.153 13.295) 13.320 6.349 ( -2.233 -1.289 8.242) 8.636 6.797 ( -7.958 -4.681 3.757) 9.967 7.002 ( -8.534 -2.587 -3.271) 9.499 7.084 ( 0.433 -1.652 -5.706) 5.956 7.300 ( -0.823 -2.216 -3.276) 4.040 7.524 ( 3.285 4.077 -4.303) 6.777 7.702 ( 10.074 5.053 -6.639) 13.080 19.083 ( 0.622 0.362 -1.985) 2.112 19.218 ( 10.355 5.974 -6.481) 13.598 20.490 ( -2.263 -1.292 0.448) 2.643 20.530 ( 1.189 0.673 0.169) 1.377 21.654 ( -29.562 -17.064 0.622) 34.139 22.430 ( -0.361 -0.206 3.133) 3.161 23.162 ( -5.873 -3.388 -1.694) 6.989 23.292 ( 0.155 0.067 -12.735) 12.736 23.669 ( 7.459 4.311 -19.461) 21.283 24.502 ( 4.281 2.485 -18.725) 19.368 25.092 ( 0.859 0.473 -10.710) 10.754 25.157 ( 4.968 2.892 -9.193) 10.842 26.246 ( -5.635 -3.343 14.097) 15.545 26.343 ( -0.387 -0.136 7.045) 7.057 26.768 ( -3.915 -2.191 -5.575) 7.156 27.025 ( 0.457 0.023 -6.693) 6.709 27.168 ( 0.823 0.652 -11.805) 11.852 27.240 ( 3.929 2.263 -5.370) 7.028 27.953 ( -4.477 -2.583 -6.830) 8.565 28.119 ( -3.400 -1.837 -13.175) 13.730 28.247 ( 0.939 0.154 -7.108) 7.172 28.394 ( 1.234 1.122 2.195) 2.757 28.548 ( 11.724 6.617 1.543) 13.551 29.588 ( -2.840 -1.662 7.276) 7.986 29.674 ( -3.975 -2.281 -1.648) 4.871 29.827 ( -0.281 -0.072 1.235) 1.269 29.919 ( 1.307 0.682 -5.159) 5.365 30.290 ( -3.197 -1.836 15.895) 16.317 30.354 ( 0.598 0.328 15.959) 15.974 31.124 ( -6.361 -3.850 11.948) 14.073 31.299 ( 3.358 2.146 7.978) 8.918 31.934 ( 2.885 1.606 -6.924) 7.671 32.216 ( -5.299 -3.001 2.972) 6.776 33.228 ( 3.983 2.145 -8.217) 9.380 33.438 ( 14.336 8.413 -20.072) 26.061 34.114 ( -0.089 -0.062 -18.402) 18.402 ======================= Grid point 88 (19/64) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 21.201 13.453 22.020) 33.397 2.233 ( 22.028 11.071 25.316) 35.337 3.279 ( -17.915 -8.739 11.512) 23.018 3.484 ( -15.260 -8.962 17.016) 24.551 3.633 ( 14.309 10.514 26.222) 31.668 3.839 ( -2.267 -9.889 15.799) 18.776 4.016 ( -4.897 -1.428 13.603) 14.528 4.301 ( -7.662 2.625 7.601) 11.107 4.320 ( -4.580 -0.946 9.485) 10.576 4.513 ( -1.490 -4.138 11.768) 12.563 4.861 ( -0.127 2.064 6.230) 6.564 4.989 ( 3.346 -3.206 3.233) 5.651 5.194 ( -8.454 -4.146 14.505) 17.293 5.389 ( 3.035 3.174 10.126) 11.037 5.467 ( 4.335 0.774 6.621) 7.951 5.507 ( 4.565 0.879 12.186) 13.042 5.590 ( 4.379 3.656 3.638) 6.766 5.910 ( -0.368 2.389 2.621) 3.566 6.037 ( 3.002 -2.477 8.847) 9.666 6.062 ( -1.228 2.206 4.687) 5.324 6.329 ( 0.350 -0.007 11.528) 11.533 6.622 ( -6.295 -2.306 0.324) 6.712 6.836 ( -6.108 0.171 4.776) 7.755 7.081 ( 2.758 -4.052 -5.920) 7.686 7.266 ( -1.097 -2.213 -5.841) 6.341 7.615 ( 0.865 4.497 -5.994) 7.543 7.896 ( 6.364 2.378 -8.361) 10.773 19.100 ( 0.638 0.378 -2.160) 2.283 19.497 ( 11.137 6.402 -12.056) 17.617 20.383 ( -6.743 -3.827 4.537) 8.983 20.565 ( 1.483 0.807 1.490) 2.252 21.080 ( -15.031 -8.667 7.871) 19.052 22.462 ( 2.058 1.203 2.318) 3.325 23.022 ( -5.077 -2.969 0.234) 5.886 23.278 ( -0.862 -0.537 -15.261) 15.295 23.759 ( 1.186 0.681 -26.020) 26.056 24.614 ( 4.074 2.428 -16.666) 17.328 25.110 ( 0.506 0.202 -12.185) 12.197 25.269 ( 3.641 2.221 -7.254) 8.415 26.131 ( -3.305 -2.344 16.860) 17.340 26.321 ( -1.752 -0.567 5.986) 6.263 26.627 ( -5.226 -2.954 -5.891) 8.411 27.041 ( 0.352 -0.329 -8.709) 8.723 27.205 ( 1.542 1.074 -14.968) 15.085 27.325 ( 2.709 1.814 -2.695) 4.230 27.903 ( -0.075 -0.085 -8.377) 8.378 28.026 ( -4.034 -2.141 -10.791) 11.717 28.253 ( 0.440 -0.457 -8.852) 8.875 28.427 ( 0.835 1.215 0.156) 1.483 28.804 ( 8.279 4.574 1.480) 9.574 29.481 ( -3.913 -2.349 6.885) 8.260 29.644 ( -0.255 0.012 -0.064) 0.264 29.818 ( -0.523 0.087 4.952) 4.981 29.913 ( -0.671 -0.818 -2.857) 3.046 30.235 ( -1.306 -0.731 13.114) 13.199 30.364 ( 0.179 0.060 15.871) 15.873 31.010 ( -3.081 -2.175 13.806) 14.312 31.437 ( 6.701 4.517 3.109) 8.659 31.951 ( -0.723 -1.177 -2.710) 3.042 32.095 ( -4.438 -1.926 4.594) 6.672 33.338 ( 4.657 2.134 -9.655) 10.930 33.659 ( 3.125 2.339 -19.021) 19.418 34.136 ( 1.859 0.969 -22.218) 22.317 ======================= Grid point 89 (20/64) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 0.000 0.000 13.386) 13.386 2.738 ( 0.000 0.000 15.334) 15.334 2.920 ( 0.000 0.000 16.247) 16.247 3.012 ( -0.000 -0.000 20.249) 20.249 3.658 ( 0.000 0.000 9.624) 9.624 3.863 ( 0.000 0.000 11.022) 11.022 4.150 ( 0.000 0.000 13.096) 13.096 4.276 ( 0.000 0.000 12.284) 12.284 4.342 ( 0.000 -0.000 20.777) 20.777 4.489 ( 0.000 0.000 15.453) 15.453 4.691 ( 0.000 0.000 15.713) 15.713 5.005 ( 0.000 -0.000 -0.263) 0.263 5.063 ( 0.000 0.000 17.275) 17.275 5.438 ( 0.000 0.000 12.845) 12.845 5.498 ( 0.000 0.000 8.085) 8.085 5.555 ( 0.000 -0.000 13.066) 13.066 5.689 ( 0.000 0.000 -0.369) 0.369 5.925 ( 0.000 0.000 1.215) 1.215 6.005 ( 0.000 0.000 8.786) 8.786 6.111 ( 0.000 -0.000 1.675) 1.675 6.332 ( 0.000 0.000 11.878) 11.878 6.546 ( 0.000 0.000 -2.821) 2.821 6.788 ( 0.000 0.000 8.487) 8.487 7.092 ( 0.000 0.000 -5.962) 5.962 7.234 ( 0.000 0.000 -6.903) 6.903 7.645 ( 0.000 0.000 -6.289) 6.289 7.969 ( 0.000 0.000 -8.967) 8.967 19.109 ( 0.000 0.000 -2.263) 2.263 19.666 ( 0.000 0.000 -15.803) 15.803 20.257 ( 0.000 0.000 9.809) 9.809 20.586 ( 0.000 0.000 2.410) 2.410 20.912 ( 0.000 0.000 5.350) 5.350 22.495 ( 0.000 0.000 2.429) 2.429 22.951 ( 0.000 0.000 0.517) 0.517 23.265 ( 0.000 0.000 -16.114) 16.114 23.768 ( 0.000 0.000 -26.892) 26.892 24.669 ( 0.000 0.000 -15.545) 15.545 25.115 ( 0.000 -0.000 -13.017) 13.017 25.318 ( 0.000 0.000 -6.242) 6.242 26.085 ( 0.000 0.000 16.081) 16.081 26.292 ( 0.000 0.000 4.927) 4.927 26.564 ( 0.000 0.000 -4.368) 4.368 27.040 ( 0.000 0.000 -8.634) 8.634 27.226 ( 0.000 0.000 -15.198) 15.198 27.362 ( 0.000 0.000 -2.036) 2.036 27.924 ( 0.000 0.000 -10.587) 10.587 27.954 ( -0.000 0.000 -8.269) 8.269 28.256 ( 0.000 0.000 -10.167) 10.167 28.442 ( 0.000 0.000 -0.854) 0.854 28.909 ( 0.000 0.000 1.695) 1.695 29.430 ( 0.000 0.000 7.308) 7.308 29.642 ( 0.000 0.000 -1.630) 1.630 29.814 ( 0.000 0.000 7.325) 7.325 29.900 ( 0.000 0.000 -1.872) 1.872 30.220 ( 0.000 0.000 11.700) 11.700 30.365 ( 0.000 0.000 16.047) 16.047 30.968 ( 0.000 0.000 14.591) 14.591 31.549 ( 0.000 0.000 -0.550) 0.550 31.919 ( 0.000 0.000 0.907) 0.907 32.042 ( 0.000 0.000 3.977) 3.977 33.402 ( 0.000 0.000 -11.333) 11.333 33.678 ( 0.000 0.000 -14.438) 14.438 34.166 ( 0.000 0.000 -24.465) 24.465 ======================= Grid point 94 (21/64) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 12.844 20.300 25.309) 34.894 2.096 ( 9.882 19.514 28.295) 35.763 3.390 ( -6.286 -12.315 12.013) 18.316 3.446 ( 13.034 23.741 37.836) 46.531 3.706 ( -0.468 -16.020 10.886) 19.374 3.874 ( -20.505 -7.797 13.190) 25.598 4.020 ( -10.101 -19.987 11.605) 25.223 4.186 ( 3.311 -3.104 10.101) 11.074 4.460 ( 3.828 -4.984 10.117) 11.910 4.622 ( -5.080 -2.260 4.214) 6.977 4.779 ( 1.176 2.839 3.950) 5.004 4.999 ( 0.108 6.383 9.151) 11.158 5.262 ( 3.872 0.764 8.359) 9.244 5.340 ( 0.353 1.762 9.227) 9.401 5.418 ( 1.110 4.577 7.546) 8.895 5.478 ( -2.240 -1.656 12.839) 13.138 5.563 ( 3.569 5.243 3.620) 7.303 5.918 ( 1.453 -1.520 8.366) 8.626 6.017 ( 0.134 2.855 0.556) 2.912 6.076 ( 0.982 1.004 12.063) 12.144 6.333 ( 0.038 0.402 9.510) 9.519 6.670 ( -2.891 -6.570 2.954) 7.762 6.831 ( -3.153 -10.380 1.595) 10.965 7.089 ( -2.135 2.787 -5.065) 6.162 7.290 ( -2.710 -0.541 -6.318) 6.896 7.613 ( 6.347 3.372 -5.354) 8.962 7.840 ( 2.171 6.616 -7.887) 10.521 19.105 ( 0.879 1.507 -2.306) 2.891 19.415 ( 6.467 11.239 -10.631) 16.767 20.417 ( -3.467 -6.093 2.702) 7.513 20.561 ( 1.178 2.108 1.281) 2.734 21.193 ( -11.727 -20.329 8.152) 24.844 22.450 ( 1.198 2.055 2.357) 3.348 23.056 ( -3.343 -5.743 -0.097) 6.646 23.284 ( -0.566 -0.909 -14.584) 14.623 23.742 ( 0.951 1.647 -25.189) 25.260 24.595 ( 3.334 5.663 -17.246) 18.455 25.098 ( -0.113 -0.067 -12.008) 12.009 25.245 ( 2.592 4.331 -7.544) 9.076 26.156 ( -2.602 -3.903 17.094) 17.726 26.338 ( -0.101 -0.791 5.551) 5.608 26.642 ( -4.577 -8.062 -5.279) 10.668 27.061 ( 0.560 2.080 -9.323) 9.568 27.184 ( 1.102 1.302 -13.967) 14.071 27.304 ( 1.901 2.966 -3.372) 4.876 27.908 ( -0.500 -0.835 -7.994) 8.053 28.073 ( -1.282 -2.752 -13.263) 13.606 28.200 ( -2.328 -2.899 -4.723) 6.011 28.457 ( 2.470 3.293 -1.227) 4.295 28.740 ( 5.418 9.785 1.515) 11.287 29.505 ( -3.051 -5.140 6.755) 9.020 29.646 ( -0.029 -0.262 0.424) 0.499 29.823 ( 0.255 -0.119 3.494) 3.506 29.925 ( -0.449 -0.199 -3.398) 3.433 30.241 ( -1.202 -2.113 13.773) 13.986 30.364 ( 0.208 0.433 15.720) 15.728 31.003 ( -3.865 -6.111 14.194) 15.929 31.418 ( 5.352 8.368 4.077) 10.737 31.958 ( -0.369 0.247 -4.086) 4.110 32.126 ( -2.422 -4.963 4.836) 7.340 33.305 ( 2.267 4.755 -9.277) 10.668 33.629 ( 3.997 6.146 -20.686) 21.947 34.124 ( 0.708 1.371 -20.889) 20.946 ======================= Grid point 95 (22/64) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 13.143 17.056 19.931) 29.341 2.586 ( 18.438 20.852 15.069) 31.652 3.099 ( -12.866 -7.426 12.939) 19.701 3.251 ( -23.007 -10.418 15.007) 29.378 3.526 ( -3.835 -12.932 14.665) 19.925 3.743 ( 6.207 -17.715 14.099) 23.476 4.042 ( 12.369 8.748 16.690) 22.541 4.243 ( 1.185 4.715 12.563) 13.470 4.444 ( -7.511 4.511 11.001) 14.064 4.529 ( 4.730 5.257 13.524) 15.262 4.851 ( 2.453 -3.551 5.772) 7.207 4.970 ( -13.080 1.836 8.983) 15.973 5.129 ( -6.530 0.097 17.459) 18.640 5.339 ( 6.635 -9.571 11.657) 16.478 5.451 ( 1.558 -2.424 14.782) 15.060 5.506 ( 2.364 0.545 10.895) 11.162 5.697 ( 2.914 4.651 -0.867) 5.556 5.928 ( 0.721 -1.705 9.018) 9.206 5.961 ( -1.976 -3.010 1.514) 3.906 6.195 ( 1.532 8.412 3.400) 9.202 6.342 ( -0.732 1.104 11.656) 11.731 6.581 ( -1.790 -3.983 -2.892) 5.237 6.728 ( -0.376 -2.386 5.740) 6.227 7.061 ( 1.480 -3.657 -5.543) 6.803 7.260 ( -1.971 3.416 -6.184) 7.334 7.714 ( -1.145 4.135 -7.246) 8.421 7.920 ( 3.229 -0.273 -8.015) 8.645 19.133 ( -0.370 2.309 -2.795) 3.644 19.632 ( 5.495 5.570 -14.698) 16.650 20.255 ( -3.965 -7.134 8.056) 11.468 20.604 ( 0.290 2.519 2.934) 3.878 20.915 ( -3.643 -5.924 5.796) 9.053 22.498 ( 0.917 1.974 2.369) 3.217 22.952 ( -1.902 -3.111 0.509) 3.681 23.263 ( -0.321 -0.825 -15.780) 15.805 23.753 ( 0.476 -0.966 -26.677) 26.699 24.701 ( 0.757 5.115 -15.396) 16.241 25.088 ( 0.635 -2.153 -13.886) 14.067 25.315 ( 1.191 1.710 -5.607) 5.982 26.096 ( -1.144 -0.346 17.452) 17.493 26.311 ( -1.687 -0.797 0.815) 2.036 26.514 ( -0.026 -6.043 -1.036) 6.131 27.074 ( -1.131 2.368 -9.330) 9.692 27.220 ( 0.970 0.661 -15.182) 15.227 27.351 ( 1.024 0.375 -1.780) 2.088 27.923 ( 1.107 2.139 -9.208) 9.518 28.003 ( -4.273 -0.180 -11.329) 12.109 28.157 ( 2.996 -6.319 -6.636) 9.641 28.514 ( -1.057 4.601 -3.289) 5.754 28.897 ( 2.921 3.661 1.855) 5.038 29.416 ( -1.023 -3.246 7.476) 8.215 29.649 ( -0.074 0.441 -1.027) 1.121 29.835 ( -0.248 1.543 5.696) 5.907 29.905 ( -0.838 -0.288 -1.361) 1.625 30.212 ( -0.091 -1.236 11.299) 11.367 30.369 ( -0.094 0.375 15.643) 15.648 30.900 ( 0.496 -6.296 16.244) 17.428 31.605 ( 2.403 9.312 -1.406) 9.719 31.926 ( -1.696 -0.774 -1.577) 2.442 32.045 ( -1.416 -2.952 6.969) 7.700 33.390 ( 2.026 2.626 -11.756) 12.215 33.680 ( -0.174 -0.538 -14.427) 14.438 34.160 ( 0.983 1.125 -24.180) 24.226 ======================= Grid point 96 (23/64) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -22.950 -3.193 17.023) 28.752 2.598 ( -26.671 -6.081 17.064) 32.241 3.034 ( 15.526 8.611 15.375) 23.486 3.307 ( 17.041 18.991 15.271) 29.736 3.525 ( 16.658 -10.287 12.219) 23.079 3.764 ( 13.210 -13.267 14.969) 23.970 4.034 ( -14.192 -4.340 16.224) 21.988 4.208 ( -6.575 2.117 11.817) 13.688 4.416 ( -5.215 4.796 12.821) 14.649 4.571 ( -3.681 1.798 12.812) 13.451 4.809 ( 2.809 -0.156 6.942) 7.491 5.026 ( 6.573 8.859 7.386) 13.275 5.126 ( 2.432 4.042 16.832) 17.481 5.353 ( 5.462 -9.193 11.472) 15.683 5.442 ( 2.072 -3.847 17.236) 17.782 5.509 ( -1.660 -1.821 10.724) 11.004 5.686 ( -5.872 0.249 -1.242) 6.007 5.920 ( -1.858 0.037 4.567) 4.931 5.966 ( 5.811 -1.175 3.835) 7.061 6.198 ( -8.218 2.777 6.131) 10.623 6.350 ( -0.747 1.518 9.008) 9.165 6.544 ( 3.188 -0.178 -0.574) 3.244 6.720 ( 1.195 -0.297 5.265) 5.407 7.105 ( 5.808 -5.141 -6.605) 10.188 7.266 ( -1.571 4.033 -6.381) 7.711 7.680 ( -5.556 3.507 -6.213) 9.043 7.935 ( -0.494 -2.814 -8.423) 8.894 19.133 ( -1.822 1.477 -2.800) 3.653 19.632 ( -7.553 -1.986 -14.709) 16.653 20.254 ( 8.118 -0.109 8.074) 11.450 20.604 ( -2.294 0.993 2.931) 3.852 20.915 ( 6.945 0.197 5.792) 9.046 22.498 ( -2.178 0.198 2.390) 3.240 22.953 ( 3.675 0.078 0.525) 3.713 23.263 ( 0.900 -0.142 -15.870) 15.896 23.753 ( 0.601 -0.897 -26.636) 26.658 24.700 ( -4.862 1.920 -15.392) 16.256 25.089 ( 1.607 -1.651 -13.927) 14.116 25.314 ( -2.163 -0.135 -5.545) 5.953 26.101 ( 1.172 0.685 17.935) 17.987 26.304 ( 1.231 1.163 0.119) 1.698 26.515 ( 5.225 -2.963 -0.811) 6.061 27.078 ( -1.134 2.091 -8.930) 9.241 27.219 ( -1.180 -0.524 -16.099) 16.150 27.349 ( -1.021 -0.628 -1.301) 1.769 27.924 ( -2.473 0.020 -10.008) 10.309 27.999 ( 2.258 3.591 -10.002) 10.864 28.161 ( 4.308 -5.760 -7.280) 10.234 28.511 ( -3.799 3.357 -3.103) 5.944 28.899 ( -4.493 -0.738 1.782) 4.889 29.417 ( 3.378 -0.759 7.569) 8.323 29.648 ( -0.457 0.340 -1.061) 1.205 29.829 ( -1.404 1.065 5.670) 5.937 29.911 ( 0.900 0.476 -1.459) 1.780 30.212 ( 1.100 -0.532 11.393) 11.458 30.369 ( -0.249 0.260 15.603) 15.607 30.902 ( 5.424 -3.672 16.300) 17.566 31.598 ( -9.588 2.780 -1.279) 10.065 31.942 ( 1.955 0.847 -3.517) 4.112 32.033 ( 2.839 -0.094 8.786) 9.234 33.396 ( -2.907 -0.615 -11.819) 12.187 33.674 ( 0.180 0.053 -14.421) 14.422 34.161 ( -1.386 -0.318 -24.152) 24.194 ======================= Grid point 101 (24/64) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( -0.000 -0.000 12.418) 12.418 2.903 ( -0.000 -0.000 13.643) 13.643 2.911 ( 0.000 0.000 12.160) 12.160 3.254 ( -0.000 0.000 16.099) 16.099 3.322 ( -0.000 -0.000 16.233) 16.233 3.349 ( 0.000 0.000 19.914) 19.914 4.171 ( -0.000 0.000 9.791) 9.791 4.291 ( -0.000 -0.000 2.430) 2.430 4.464 ( -0.000 -0.000 13.686) 13.686 4.653 ( -0.000 -0.000 9.972) 9.972 4.959 ( -0.000 -0.000 9.331) 9.331 4.991 ( -0.000 0.000 23.746) 23.746 5.020 ( 0.000 -0.000 13.133) 13.133 5.168 ( -0.000 -0.000 14.425) 14.425 5.406 ( 0.000 -0.000 20.563) 20.563 5.520 ( -0.000 -0.000 9.254) 9.254 5.763 ( -0.000 -0.000 0.749) 0.749 5.872 ( -0.000 0.000 -2.906) 2.906 5.948 ( -0.000 -0.000 7.676) 7.676 6.294 ( 0.000 -0.000 9.782) 9.782 6.358 ( 0.000 -0.000 11.078) 11.078 6.500 ( -0.000 -0.000 -2.236) 2.236 6.844 ( -0.000 -0.000 -1.185) 1.185 6.893 ( 0.000 0.000 -5.318) 5.318 7.323 ( -0.000 -0.000 -6.762) 6.762 7.777 ( -0.000 -0.000 -8.382) 8.382 7.899 ( -0.000 0.000 -6.763) 6.763 19.165 ( -0.000 -0.000 -3.475) 3.475 19.699 ( -0.000 -0.000 -16.993) 16.993 20.161 ( 0.000 -0.000 10.646) 10.646 20.639 ( -0.000 -0.000 4.199) 4.199 20.848 ( 0.000 -0.000 4.376) 4.376 22.524 ( -0.000 -0.000 2.475) 2.475 22.914 ( -0.000 -0.000 0.623) 0.623 23.252 ( -0.000 -0.000 -15.937) 15.937 23.739 ( -0.000 -0.000 -26.682) 26.682 24.772 ( -0.000 -0.000 -14.051) 14.051 25.052 ( 0.000 -0.000 -15.815) 15.815 25.334 ( -0.000 -0.000 -4.335) 4.335 26.101 ( -0.000 -0.000 20.129) 20.129 26.293 ( -0.000 -0.000 -10.660) 10.660 26.442 ( -0.000 -0.000 7.684) 7.684 27.102 ( -0.000 -0.000 -9.087) 9.087 27.231 ( -0.000 -0.000 -16.653) 16.653 27.351 ( -0.000 -0.000 -0.224) 0.224 27.969 ( 0.000 0.000 -11.800) 11.800 28.014 ( -0.000 -0.000 -13.948) 13.948 28.053 ( 0.000 0.000 -1.907) 1.907 28.569 ( -0.000 -0.000 -4.512) 4.512 28.938 ( -0.000 -0.000 1.990) 1.990 29.376 ( -0.000 -0.000 8.010) 8.010 29.656 ( -0.000 -0.000 -1.187) 1.187 29.873 ( 0.000 -0.000 7.399) 7.399 29.886 ( -0.000 -0.000 -2.768) 2.768 30.196 ( -0.000 -0.000 10.226) 10.226 30.375 ( -0.000 -0.000 15.051) 15.051 30.821 ( 0.000 -0.000 18.461) 18.461 31.732 ( -0.000 -0.000 -6.844) 6.844 31.915 ( -0.000 -0.000 -3.722) 3.722 32.000 ( 0.000 -0.000 14.048) 14.048 33.423 ( -0.000 -0.000 -14.025) 14.025 33.666 ( -0.000 -0.000 -11.271) 11.271 34.173 ( -0.000 -0.000 -24.760) 24.760 ======================= Grid point 129 (25/64) ======================= q-point: ( 0.00 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 0.000 0.000 38.252) 38.252 2.414 ( 0.000 0.000 38.252) 38.252 3.642 ( 0.000 0.000 37.751) 37.751 4.237 ( 0.000 0.000 21.837) 21.837 4.295 ( 0.000 0.000 5.235) 5.235 4.295 ( 0.000 -0.000 5.235) 5.235 4.458 ( 0.000 0.000 3.359) 3.359 4.458 ( 0.000 0.000 3.359) 3.359 4.710 ( 0.000 0.000 21.349) 21.349 4.887 ( 0.000 0.000 5.513) 5.513 4.976 ( 0.000 0.000 3.775) 3.775 4.976 ( 0.000 -0.000 3.775) 3.775 4.993 ( -0.000 0.000 7.264) 7.264 5.300 ( 0.000 0.000 3.807) 3.807 5.300 ( 0.000 -0.000 3.807) 3.807 5.702 ( 0.000 0.000 11.876) 11.876 5.702 ( 0.000 0.000 11.876) 11.876 6.181 ( 0.000 0.000 12.266) 12.266 6.181 ( 0.000 -0.000 12.266) 12.266 6.321 ( 0.000 0.000 12.845) 12.845 6.495 ( 0.000 0.000 2.687) 2.687 6.967 ( 0.000 0.000 2.897) 2.897 6.978 ( 0.000 0.000 -5.671) 5.671 6.978 ( 0.000 0.000 -5.671) 5.671 7.368 ( -0.000 0.000 0.219) 0.219 7.440 ( 0.000 0.000 1.526) 1.526 7.440 ( 0.000 0.000 1.526) 1.526 19.037 ( 0.000 0.000 -1.803) 1.803 19.037 ( 0.000 0.000 -1.803) 1.803 20.520 ( -0.000 0.000 1.029) 1.029 20.520 ( 0.000 0.000 1.029) 1.029 21.712 ( 0.000 0.000 -21.281) 21.281 22.508 ( 0.000 0.000 0.330) 0.330 23.048 ( 0.000 -0.000 -11.894) 11.894 23.048 ( 0.000 0.000 -11.894) 11.894 23.382 ( 0.000 0.000 -13.891) 13.891 24.201 ( 0.000 0.000 -1.982) 1.982 24.862 ( -0.000 -0.000 -11.142) 11.142 24.862 ( 0.000 -0.000 -11.142) 11.142 26.462 ( 0.000 0.000 2.160) 2.160 26.462 ( 0.000 0.000 2.160) 2.160 26.713 ( 0.000 0.000 -6.199) 6.199 27.003 ( 0.000 0.000 -4.408) 4.408 27.003 ( 0.000 0.000 -4.408) 4.408 27.048 ( -0.000 0.000 -0.730) 0.730 27.883 ( 0.000 0.000 -12.690) 12.690 27.883 ( 0.000 0.000 -12.690) 12.690 28.131 ( -0.000 0.000 2.179) 2.179 28.427 ( 0.000 0.000 1.678) 1.678 28.427 ( 0.000 0.000 1.678) 1.678 29.560 ( 0.000 0.000 -13.773) 13.773 29.764 ( -0.000 0.000 7.670) 7.670 29.814 ( 0.000 0.000 -1.477) 1.477 29.814 ( 0.000 0.000 -1.477) 1.477 30.666 ( -0.000 0.000 15.639) 15.639 30.666 ( -0.000 0.000 15.639) 15.639 31.453 ( -0.000 0.000 8.759) 8.759 31.453 ( -0.000 0.000 8.759) 8.759 31.589 ( -0.000 0.000 -14.526) 14.526 32.296 ( 0.000 0.000 -0.946) 0.946 32.995 ( -0.000 0.000 -10.020) 10.020 32.995 ( 0.000 -0.000 -10.020) 10.020 33.739 ( 0.000 0.000 -19.851) 19.851 ======================= Grid point 130 (26/64) ======================= q-point: ( 0.17 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 3.964 2.427 34.888) 35.196 2.513 ( 7.908 4.431 35.492) 36.631 3.737 ( 0.526 0.281 18.485) 18.494 4.015 ( -3.198 -3.488 26.203) 26.627 4.110 ( -12.737 -2.565 9.633) 16.174 4.293 ( 0.776 -7.245 15.928) 17.516 4.485 ( -6.408 -0.141 6.342) 9.017 4.535 ( -0.592 2.686 8.961) 9.373 4.605 ( -10.083 -4.763 11.576) 16.073 4.818 ( 0.887 -4.587 8.299) 9.523 4.868 ( -2.190 0.414 7.463) 7.789 5.062 ( 7.428 3.978 6.046) 10.370 5.128 ( 7.316 4.549 0.470) 8.628 5.366 ( 4.679 2.259 2.287) 5.676 5.419 ( 7.109 5.112 2.964) 9.244 5.729 ( 1.886 0.280 12.990) 13.129 5.741 ( 2.329 1.827 12.652) 12.993 6.092 ( -5.020 -3.496 9.583) 11.369 6.200 ( -0.139 1.404 12.092) 12.174 6.350 ( -0.635 -1.610 13.673) 13.782 6.486 ( 0.840 1.047 5.701) 5.857 6.830 ( -6.508 -3.785 -2.451) 7.917 6.963 ( -0.950 -0.783 -4.808) 4.963 7.038 ( 1.577 1.116 6.719) 6.991 7.252 ( -5.287 -3.339 -0.119) 6.254 7.462 ( 1.307 1.189 -1.028) 2.044 7.584 ( 7.032 3.854 -3.856) 8.898 19.043 ( 0.484 0.285 -1.909) 1.990 19.115 ( 5.918 3.410 -4.293) 8.067 20.511 ( -0.874 -0.493 1.669) 1.947 20.544 ( 1.901 1.086 1.365) 2.580 21.515 ( -14.579 -8.413 -12.086) 20.722 22.477 ( -1.105 -0.640 0.891) 1.557 23.019 ( -1.762 -1.541 -12.320) 12.541 23.029 ( -1.666 -0.425 -11.074) 11.207 23.366 ( -1.694 -0.999 -15.813) 15.935 24.243 ( 3.489 2.024 -5.130) 6.525 24.863 ( 0.019 0.016 -11.483) 11.483 24.942 ( 5.310 3.061 -11.479) 13.012 26.396 ( -5.287 -3.113 -0.804) 6.188 26.467 ( 0.299 0.271 3.071) 3.097 26.693 ( -2.131 -1.321 -2.665) 3.659 26.916 ( -1.761 -1.136 -2.929) 3.601 26.976 ( -1.812 -0.838 -5.907) 6.235 27.180 ( 5.969 3.413 -1.385) 7.014 27.781 ( -4.517 -2.559 -9.451) 10.783 27.855 ( -2.174 -1.311 -12.091) 12.354 28.169 ( 0.138 0.040 -1.072) 1.082 28.427 ( -0.050 0.089 0.867) 0.873 28.558 ( 9.387 5.343 -0.798) 10.831 29.515 ( -3.054 -1.758 -10.604) 11.174 29.689 ( -3.549 -2.063 0.561) 4.143 29.826 ( 0.495 0.298 -3.614) 3.660 29.905 ( 4.736 2.737 6.114) 8.203 30.597 ( -4.702 -2.715 14.516) 15.498 30.672 ( 0.432 0.247 15.567) 15.575 31.308 ( -4.388 -2.651 5.400) 7.446 31.458 ( 0.632 0.512 7.843) 7.885 31.783 ( 6.845 3.925 -7.117) 10.626 32.259 ( -2.101 -1.209 1.183) 2.697 33.041 ( 3.344 1.724 -10.338) 11.001 33.094 ( 7.121 4.315 -15.366) 17.477 33.726 ( -1.080 -0.630 -20.124) 20.162 ======================= Grid point 131 (27/64) ======================= q-point: ( 0.33 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( 12.100 7.939 25.055) 28.934 2.774 ( 13.587 6.905 28.469) 32.292 3.541 ( -11.541 -6.730 15.001) 20.088 3.776 ( -17.518 -8.675 14.483) 24.329 3.955 ( -5.457 -5.952 11.432) 13.996 4.165 ( -7.027 -7.560 9.776) 14.216 4.434 ( -7.397 6.683 13.466) 16.754 4.481 ( 7.358 -0.586 15.844) 17.479 4.558 ( 2.928 6.581 18.892) 20.219 4.769 ( 2.044 -4.904 14.197) 15.158 4.943 ( 3.279 3.482 4.225) 6.382 5.120 ( 1.438 -2.278 8.937) 9.334 5.392 ( 8.317 5.406 0.992) 9.969 5.483 ( 3.892 2.616 1.926) 5.069 5.558 ( 3.058 1.872 5.904) 6.908 5.760 ( 0.863 -0.023 12.113) 12.144 5.820 ( 3.521 3.072 14.675) 15.401 5.970 ( -3.135 -4.491 7.258) 9.093 6.136 ( -6.956 -0.086 2.323) 7.334 6.300 ( -0.477 -0.532 13.401) 13.420 6.505 ( -0.897 -1.040 6.557) 6.700 6.735 ( -0.578 -1.504 11.884) 11.993 6.941 ( -1.556 1.762 -3.035) 3.839 7.053 ( 0.416 -2.334 11.770) 12.007 7.139 ( -2.994 -1.882 -6.354) 7.272 7.496 ( 0.540 1.389 -5.308) 5.513 7.727 ( 4.500 2.210 -7.596) 9.101 19.056 ( 0.473 0.289 -2.141) 2.212 19.283 ( 6.737 3.865 -9.533) 12.297 20.471 ( -2.356 -1.313 4.286) 5.064 20.602 ( 2.555 1.422 2.242) 3.684 21.145 ( -12.947 -7.441 -0.645) 14.947 22.487 ( 1.589 0.913 -0.883) 2.034 22.957 ( -2.513 -2.315 -7.598) 8.331 22.994 ( -1.555 0.014 -11.491) 11.595 23.311 ( -2.144 -1.334 -19.762) 19.923 24.348 ( 4.258 2.509 -8.773) 10.069 24.859 ( -0.336 -0.182 -11.948) 11.954 25.062 ( 3.930 2.264 -12.322) 13.130 26.235 ( -6.536 -3.919 -5.542) 9.423 26.475 ( 0.120 0.520 4.758) 4.787 26.621 ( -2.608 -2.088 5.267) 6.238 26.904 ( -0.211 -0.802 -4.714) 4.786 26.959 ( 0.372 1.265 -8.667) 8.766 27.306 ( 4.151 2.308 0.174) 4.753 27.722 ( -0.841 -0.173 -9.171) 9.212 27.789 ( -2.690 -1.907 -11.318) 11.789 28.140 ( -1.632 -1.077 -2.717) 3.347 28.428 ( -0.068 0.242 -0.563) 0.616 28.779 ( 7.415 4.132 -3.913) 9.346 29.441 ( -2.630 -1.497 -7.329) 7.929 29.615 ( -2.313 -1.388 -2.323) 3.560 29.828 ( -0.306 -0.087 -5.142) 5.152 30.014 ( 3.810 2.190 11.259) 12.087 30.489 ( -3.546 -2.073 12.152) 12.827 30.682 ( 0.314 0.178 15.621) 15.625 31.248 ( -1.160 -1.059 8.952) 9.089 31.499 ( 2.290 1.854 3.846) 4.845 31.852 ( -0.035 -0.146 -5.643) 5.645 32.224 ( -0.815 -0.436 6.317) 6.384 33.119 ( 2.795 1.065 -12.146) 12.509 33.280 ( 6.540 4.362 -18.723) 20.307 33.691 ( -1.567 -0.998 -22.025) 22.103 ======================= Grid point 132 (28/64) ======================= q-point: (-0.50 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( 0.000 0.000 16.946) 16.946 3.090 ( 0.000 0.000 19.593) 19.593 3.273 ( 0.000 -0.000 18.904) 18.904 3.442 ( -0.000 -0.000 22.678) 22.678 3.876 ( 0.000 -0.000 12.643) 12.643 4.066 ( -0.000 0.000 9.752) 9.752 4.354 ( 0.000 0.000 7.906) 7.906 4.499 ( 0.000 0.000 9.568) 9.568 4.746 ( 0.000 0.000 16.780) 16.780 4.788 ( 0.000 0.000 14.277) 14.277 5.009 ( 0.000 -0.000 4.388) 4.388 5.102 ( 0.000 0.000 20.577) 20.577 5.432 ( 0.000 0.000 17.139) 17.139 5.543 ( 0.000 0.000 -1.719) 1.719 5.641 ( 0.000 0.000 3.473) 3.473 5.750 ( 0.000 -0.000 11.664) 11.664 5.862 ( 0.000 -0.000 14.209) 14.209 5.899 ( -0.000 0.000 0.293) 0.293 6.084 ( 0.000 0.000 -0.213) 0.213 6.316 ( 0.000 0.000 12.539) 12.539 6.460 ( 0.000 -0.000 6.463) 6.463 6.728 ( 0.000 0.000 17.800) 17.800 6.944 ( 0.000 -0.000 -2.769) 2.769 7.025 ( 0.000 0.000 4.377) 4.377 7.113 ( 0.000 0.000 0.363) 0.363 7.508 ( 0.000 0.000 -7.213) 7.213 7.781 ( 0.000 0.000 -8.917) 8.917 19.063 ( 0.000 0.000 -2.267) 2.267 19.378 ( 0.000 0.000 -12.829) 12.829 20.430 ( 0.000 0.000 7.251) 7.251 20.641 ( 0.000 0.000 3.087) 3.087 20.976 ( -0.000 -0.000 1.452) 1.452 22.516 ( 0.000 0.000 -1.650) 1.650 22.912 ( 0.000 0.000 -5.008) 5.008 22.979 ( 0.000 0.000 -11.304) 11.304 23.282 ( 0.000 -0.000 -21.758) 21.758 24.408 ( 0.000 0.000 -9.865) 9.865 24.853 ( 0.000 -0.000 -12.050) 12.050 25.114 ( 0.000 0.000 -12.976) 12.976 26.143 ( 0.000 -0.000 -6.750) 6.750 26.480 ( 0.000 0.000 5.991) 5.991 26.582 ( 0.000 0.000 6.686) 6.686 26.894 ( 0.000 0.000 -5.717) 5.717 26.978 ( 0.000 0.000 -8.722) 8.722 27.361 ( 0.000 0.000 1.287) 1.287 27.721 ( 0.000 0.000 -9.699) 9.699 27.744 ( -0.000 -0.000 -10.878) 10.878 28.116 ( 0.000 0.000 -3.708) 3.708 28.429 ( 0.000 0.000 -1.210) 1.210 28.874 ( 0.000 0.000 -5.128) 5.128 29.406 ( 0.000 0.000 -6.248) 6.248 29.585 ( 0.000 0.000 -3.071) 3.071 29.823 ( 0.000 0.000 -5.398) 5.398 30.066 ( 0.000 0.000 13.919) 13.919 30.442 ( 0.000 0.000 10.449) 10.449 30.686 ( 0.000 0.000 15.734) 15.734 31.230 ( 0.000 0.000 10.671) 10.671 31.541 ( 0.000 0.000 0.844) 0.844 31.840 ( 0.000 0.000 -5.365) 5.365 32.214 ( 0.000 0.000 8.969) 8.969 33.151 ( 0.000 0.000 -13.548) 13.548 33.372 ( 0.000 0.000 -16.297) 16.297 33.665 ( 0.000 0.000 -24.871) 24.871 ======================= Grid point 137 (29/64) ======================= q-point: ( 0.17 0.17 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 6.977 10.848 28.060) 30.882 2.689 ( 6.192 11.931 30.735) 33.546 3.617 ( -5.881 -9.955 13.293) 17.617 3.908 ( -3.122 -11.389 12.048) 16.871 4.052 ( -8.320 -2.125 12.136) 14.867 4.199 ( -7.264 -9.397 16.075) 19.987 4.255 ( -3.057 -9.496 15.124) 18.118 4.494 ( 5.263 -0.858 20.579) 21.259 4.620 ( 6.737 0.435 9.632) 11.762 4.770 ( -8.303 4.664 8.769) 12.946 4.900 ( 2.893 0.089 9.788) 10.207 5.150 ( 0.365 5.837 6.285) 8.585 5.331 ( 7.661 11.002 -1.297) 13.469 5.428 ( 1.530 2.725 1.480) 3.458 5.564 ( 4.649 6.027 5.782) 9.559 5.750 ( -0.229 1.039 13.328) 13.370 5.774 ( 1.048 1.588 14.486) 14.610 6.025 ( -2.454 -0.300 4.436) 5.079 6.185 ( 2.775 -6.691 12.399) 14.360 6.271 ( -5.597 -3.187 8.475) 10.644 6.540 ( 2.127 2.776 10.240) 10.821 6.705 ( -3.668 -4.732 2.530) 6.499 6.970 ( -0.020 -2.861 2.121) 3.562 7.037 ( -0.844 1.081 8.738) 8.845 7.161 ( -2.638 -3.540 -5.323) 6.915 7.507 ( 2.292 2.126 -4.794) 5.723 7.686 ( 2.362 4.904 -6.344) 8.360 19.059 ( 0.603 1.016 -2.251) 2.542 19.232 ( 3.978 6.928 -7.928) 11.255 20.477 ( -1.580 -2.798 3.327) 4.625 20.593 ( 1.850 3.270 1.950) 4.232 21.235 ( -8.729 -15.163 -2.703) 17.703 22.479 ( 0.713 1.246 -0.470) 1.511 22.975 ( -2.275 -2.321 -9.018) 9.586 23.003 ( -0.100 -1.876 -11.323) 11.478 23.322 ( -1.710 -2.810 -18.604) 18.893 24.328 ( 3.265 5.578 -8.148) 10.400 24.849 ( -0.762 -1.337 -11.939) 12.038 25.040 ( 2.889 5.017 -11.989) 13.313 26.278 ( -4.336 -7.277 -5.581) 10.145 26.471 ( 0.274 -0.144 5.938) 5.946 26.641 ( -2.186 -2.984 3.332) 4.979 26.915 ( -0.066 1.528 -4.981) 5.211 26.952 ( 0.512 -1.331 -7.696) 7.827 27.276 ( 2.648 4.731 -0.240) 5.427 27.729 ( -0.680 -1.552 -9.157) 9.312 27.810 ( -1.701 -2.509 -11.811) 12.193 28.136 ( -1.864 -3.035 -1.560) 3.888 28.444 ( 0.942 1.172 -0.732) 1.672 28.724 ( 4.883 8.725 -3.166) 10.488 29.458 ( -1.826 -3.198 -7.884) 8.701 29.634 ( -1.514 -2.532 -1.697) 3.403 29.823 ( -0.333 -0.705 -5.034) 5.094 29.994 ( 2.859 4.958 9.771) 11.324 30.510 ( -2.673 -4.598 12.866) 13.922 30.681 ( 0.267 0.469 15.604) 15.613 31.242 ( -2.008 -2.934 8.789) 9.480 31.497 ( 2.269 3.189 4.374) 5.869 31.850 ( 0.547 1.116 -5.700) 5.834 32.236 ( -0.246 -0.474 4.988) 5.016 33.093 ( 1.111 2.767 -11.854) 12.223 33.237 ( 4.956 7.719 -18.543) 20.688 33.701 ( -0.983 -1.596 -21.218) 21.300 ======================= Grid point 138 (30/64) ======================= q-point: ( 0.33 0.17 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( 7.175 13.708 18.245) 23.922 2.969 ( 12.631 11.342 23.137) 28.697 3.385 ( -10.106 -7.815 15.503) 20.088 3.589 ( -16.147 -5.931 18.698) 25.407 3.827 ( -3.719 -8.825 15.849) 18.517 4.004 ( 4.438 -11.986 11.958) 17.503 4.243 ( 2.096 -4.341 7.380) 8.815 4.503 ( -2.891 -3.742 8.863) 10.045 4.712 ( 0.593 2.302 13.889) 14.091 4.844 ( 5.206 3.691 14.021) 15.406 4.993 ( 5.669 9.493 12.852) 16.954 5.184 ( -4.835 6.014 12.033) 14.294 5.450 ( -1.780 -2.165 7.146) 7.676 5.519 ( 3.575 2.233 6.618) 7.846 5.614 ( 1.121 3.307 4.519) 5.710 5.756 ( 0.557 0.216 12.170) 12.185 5.811 ( 0.422 -2.371 14.379) 14.579 5.970 ( -2.717 -2.302 4.356) 5.626 6.122 ( -3.212 0.730 3.666) 4.928 6.278 ( 5.843 1.217 8.091) 10.054 6.500 ( -5.724 0.719 2.361) 6.233 6.689 ( 2.922 -2.575 15.284) 15.772 6.887 ( -0.639 -6.356 2.849) 6.995 7.025 ( -0.119 -1.337 8.362) 8.469 7.138 ( -0.613 2.751 -4.502) 5.311 7.551 ( -0.896 2.873 -8.645) 9.153 7.758 ( 1.985 0.654 -7.374) 7.664 19.077 ( -0.199 1.416 -2.712) 3.066 19.361 ( 2.913 3.045 -12.191) 12.899 20.408 ( -0.926 -3.929 7.013) 8.092 20.662 ( 0.890 3.705 2.821) 4.741 20.984 ( -4.338 -6.579 1.473) 8.017 22.518 ( 0.914 1.783 -1.763) 2.669 22.915 ( -1.329 -1.500 -5.057) 5.439 22.981 ( -0.455 -1.032 -10.952) 11.010 23.272 ( -0.464 -1.909 -21.468) 21.557 24.439 ( 1.006 5.581 -10.038) 11.529 24.814 ( 0.504 -3.792 -12.266) 12.848 25.121 ( 1.058 2.592 -12.740) 13.044 26.141 ( -2.337 -4.174 -8.424) 9.688 26.467 ( 0.216 -1.352 10.196) 10.287 26.587 ( -0.920 -0.680 4.267) 4.418 26.917 ( -1.015 1.865 -6.846) 7.168 26.973 ( 1.008 -0.017 -7.493) 7.560 27.352 ( 1.507 1.617 1.132) 2.484 27.724 ( 0.269 0.245 -9.900) 9.906 27.757 ( -1.645 -0.710 -11.549) 11.687 28.073 ( 0.195 -4.231 -2.208) 4.777 28.468 ( -0.808 2.584 -2.094) 3.423 28.865 ( 2.529 3.404 -4.972) 6.535 29.401 ( -0.829 -1.941 -5.851) 6.220 29.597 ( -0.896 -0.107 -3.059) 3.189 29.807 ( 0.191 -1.588 -5.860) 6.075 30.084 ( 1.023 3.841 13.547) 14.118 30.430 ( -0.992 -3.131 10.470) 10.973 30.688 ( 0.019 0.274 15.776) 15.778 31.190 ( 0.367 -3.362 11.939) 12.409 31.575 ( 0.623 4.123 -0.596) 4.212 31.842 ( -0.540 -0.630 -4.858) 4.928 32.235 ( -0.681 1.193 9.076) 9.179 33.131 ( 1.226 0.115 -14.001) 14.055 33.375 ( 2.217 3.682 -16.255) 16.813 33.666 ( -0.758 -1.117 -24.554) 24.591 ======================= Grid point 139 (31/64) ======================= q-point: (-0.50 0.17 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -15.831 0.247 18.834) 24.605 2.994 ( -16.078 -5.013 21.949) 27.666 3.374 ( 12.361 4.755 18.362) 22.640 3.621 ( 12.609 15.029 16.269) 25.486 3.792 ( 10.376 -7.199 15.004) 19.611 4.045 ( 11.443 -9.404 13.170) 19.820 4.237 ( -0.106 -1.941 7.423) 7.673 4.436 ( 0.247 0.592 8.514) 8.538 4.749 ( -2.553 2.150 18.241) 18.544 4.845 ( -0.834 -4.000 7.125) 8.213 4.987 ( -13.117 0.115 17.640) 21.983 5.208 ( -1.043 6.795 9.695) 11.885 5.427 ( 1.687 -0.838 8.919) 9.116 5.534 ( -4.299 -0.710 3.319) 5.477 5.629 ( -1.931 -0.268 4.859) 5.236 5.765 ( -0.078 -0.628 12.522) 12.538 5.793 ( 0.494 -0.540 14.369) 14.387 5.989 ( 7.486 0.441 5.478) 9.286 6.094 ( -3.975 3.698 7.338) 9.129 6.246 ( -3.078 -2.983 -0.238) 4.293 6.550 ( 1.434 5.950 12.711) 14.108 6.673 ( 2.358 -6.316 9.633) 11.758 6.870 ( 3.615 -1.061 3.879) 5.407 7.047 ( 3.706 -2.314 7.389) 8.584 7.137 ( -2.583 2.471 -5.329) 6.416 7.542 ( -2.755 2.422 -7.433) 8.288 7.762 ( -1.283 -1.420 -7.944) 8.171 19.077 ( -1.138 0.884 -2.714) 3.072 19.362 ( -4.075 -1.007 -12.196) 12.899 20.407 ( 3.835 -1.147 7.021) 8.082 20.663 ( -3.622 1.062 2.847) 4.728 20.984 ( 7.845 0.481 1.440) 7.991 22.518 ( -1.997 0.101 -1.768) 2.669 22.921 ( 2.482 0.283 -4.233) 4.915 22.975 ( 0.568 0.003 -11.808) 11.822 23.273 ( 1.954 -0.575 -21.437) 21.534 24.438 ( -5.371 1.931 -9.989) 11.505 24.814 ( 3.023 -2.327 -12.350) 12.926 25.121 ( -2.773 0.381 -12.677) 12.982 26.142 ( 4.883 -0.101 -8.647) 9.931 26.463 ( 0.722 -0.693 10.246) 10.295 26.592 ( 1.479 0.249 4.742) 4.974 26.927 ( -0.372 2.415 -7.649) 8.030 26.960 ( -1.476 -1.391 -7.119) 7.402 27.353 ( -2.093 -0.519 1.276) 2.505 27.718 ( -0.450 0.185 -9.928) 9.940 27.763 ( 1.571 0.767 -11.602) 11.733 28.074 ( 3.644 -2.321 -2.162) 4.831 28.466 ( -2.010 2.056 -2.089) 3.554 28.866 ( -4.111 -0.521 -4.970) 6.471 29.401 ( 2.081 -0.248 -5.913) 6.273 29.598 ( 0.577 0.714 -2.938) 3.078 29.806 ( 1.213 -0.935 -5.915) 6.110 30.084 ( -3.830 1.029 13.557) 14.125 30.430 ( 3.227 -0.715 10.461) 10.971 30.688 ( -0.245 0.120 15.763) 15.765 31.192 ( 2.958 -2.102 11.902) 12.442 31.571 ( -4.213 1.676 -0.417) 4.554 31.843 ( 0.905 0.105 -5.079) 5.160 32.234 ( -0.719 1.196 9.184) 9.289 33.135 ( -0.359 -1.142 -14.113) 14.163 33.370 ( -4.677 0.092 -16.188) 16.851 33.667 ( 1.416 0.050 -24.537) 24.578 ======================= Grid point 144 (32/64) ======================= q-point: ( 0.33 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.117 ( 0.000 0.000 16.583) 16.583 3.179 ( -0.000 -0.000 14.338) 14.338 3.210 ( 0.000 0.000 16.871) 16.871 3.591 ( 0.000 0.000 17.774) 17.774 3.669 ( 0.000 -0.000 19.162) 19.162 3.742 ( -0.000 -0.000 19.039) 19.039 4.351 ( -0.000 0.000 3.954) 3.954 4.357 ( 0.000 -0.000 8.886) 8.886 4.776 ( -0.000 0.000 3.943) 3.943 4.793 ( -0.000 -0.000 17.415) 17.415 5.207 ( -0.000 -0.000 12.584) 12.584 5.302 ( -0.000 0.000 13.630) 13.630 5.343 ( 0.000 -0.000 8.255) 8.255 5.522 ( -0.000 -0.000 20.122) 20.122 5.719 ( -0.000 -0.000 -2.848) 2.848 5.757 ( 0.000 0.000 4.083) 4.083 5.759 ( 0.000 -0.000 17.192) 17.192 5.873 ( -0.000 -0.000 13.361) 13.361 6.117 ( -0.000 -0.000 8.020) 8.020 6.397 ( 0.000 -0.000 -1.953) 1.953 6.532 ( -0.000 -0.000 2.524) 2.524 6.562 ( -0.000 -0.000 9.483) 9.483 6.852 ( 0.000 -0.000 5.023) 5.023 6.976 ( -0.000 -0.000 15.055) 15.055 7.184 ( -0.000 -0.000 -6.430) 6.430 7.588 ( -0.000 -0.000 -9.921) 9.921 7.761 ( -0.000 -0.000 -6.535) 6.535 19.096 ( -0.000 -0.000 -3.282) 3.282 19.395 ( -0.000 -0.000 -13.466) 13.466 20.356 ( 0.000 -0.000 8.887) 8.887 20.715 ( -0.000 -0.000 3.210) 3.210 20.905 ( 0.000 -0.000 1.600) 1.600 22.542 ( -0.000 -0.000 -2.281) 2.281 22.897 ( -0.000 -0.000 -2.880) 2.880 22.968 ( -0.000 -0.000 -11.322) 11.322 23.249 ( -0.000 -0.000 -22.102) 22.102 24.523 ( -0.000 -0.000 -10.419) 10.419 24.750 ( 0.000 -0.000 -12.744) 12.744 25.151 ( -0.000 -0.000 -12.853) 12.853 26.092 ( -0.000 -0.000 -10.375) 10.375 26.448 ( -0.000 -0.000 14.125) 14.125 26.581 ( -0.000 -0.000 3.141) 3.141 26.948 ( -0.000 -0.000 -12.166) 12.166 26.968 ( -0.000 -0.000 -2.625) 2.625 27.368 ( -0.000 -0.000 1.703) 1.703 27.733 ( -0.000 0.000 -11.470) 11.470 27.748 ( -0.000 -0.000 -11.281) 11.281 28.018 ( -0.000 -0.000 -1.330) 1.330 28.500 ( -0.000 -0.000 -2.952) 2.952 28.903 ( -0.000 -0.000 -5.448) 5.448 29.377 ( -0.000 -0.000 -4.947) 4.947 29.600 ( -0.000 -0.000 -3.166) 3.166 29.785 ( -0.000 -0.000 -6.809) 6.809 30.135 ( -0.000 -0.000 15.430) 15.430 30.387 ( -0.000 -0.000 8.882) 8.882 30.691 ( -0.000 -0.000 15.859) 15.859 31.148 ( -0.000 -0.000 13.598) 13.598 31.626 ( -0.000 -0.000 -3.430) 3.430 31.833 ( -0.000 -0.000 -4.120) 4.120 32.252 ( -0.000 -0.000 10.737) 10.737 33.129 ( -0.000 -0.000 -15.340) 15.340 33.417 ( -0.000 -0.000 -13.490) 13.490 33.652 ( -0.000 -0.000 -26.829) 26.829 ======================= Grid point 172 (33/64) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.139 ( 0.000 0.000 34.835) 34.835 3.139 ( 0.000 0.000 34.835) 34.835 4.063 ( 0.000 0.000 12.038) 12.038 4.400 ( 0.000 0.000 5.061) 5.061 4.400 ( 0.000 0.000 5.061) 5.061 4.531 ( 0.000 0.000 3.996) 3.996 4.531 ( 0.000 0.000 3.996) 3.996 4.795 ( -0.000 0.000 21.579) 21.579 4.990 ( 0.000 0.000 10.000) 10.000 5.022 ( 0.000 0.000 1.625) 1.625 5.022 ( 0.000 0.000 1.625) 1.625 5.114 ( -0.000 0.000 14.804) 14.804 5.189 ( 0.000 0.000 15.861) 15.861 5.338 ( 0.000 -0.000 0.462) 0.462 5.338 ( 0.000 0.000 0.462) 0.462 5.892 ( 0.000 0.000 6.152) 6.152 5.892 ( 0.000 0.000 6.152) 6.152 6.353 ( 0.000 0.000 1.777) 1.777 6.353 ( 0.000 0.000 1.777) 1.777 6.510 ( 0.000 0.000 0.796) 0.796 6.560 ( 0.000 0.000 10.059) 10.059 6.929 ( -0.000 0.000 3.389) 3.389 6.929 ( 0.000 0.000 3.389) 3.389 6.979 ( 0.000 0.000 -0.857) 0.857 7.501 ( 0.000 0.000 11.887) 11.887 7.538 ( 0.000 0.000 8.096) 8.096 7.538 ( 0.000 0.000 8.096) 8.096 19.008 ( 0.000 0.000 -1.099) 1.099 19.008 ( 0.000 0.000 -1.099) 1.099 20.555 ( 0.000 0.000 2.450) 2.450 20.555 ( 0.000 0.000 2.450) 2.450 21.314 ( 0.000 0.000 -18.351) 18.351 22.470 ( -0.000 0.000 -6.091) 6.091 22.820 ( -0.000 0.000 -10.806) 10.806 22.820 ( 0.000 0.000 -10.806) 10.806 23.033 ( 0.000 0.000 -16.351) 16.351 24.307 ( 0.000 0.000 9.984) 9.984 24.665 ( 0.000 0.000 -8.408) 8.408 24.665 ( 0.000 0.000 -8.408) 8.408 26.378 ( 0.000 0.000 -9.530) 9.530 26.378 ( 0.000 0.000 -9.530) 9.530 26.539 ( 0.000 0.000 -10.787) 10.787 27.019 ( 0.000 -0.000 4.773) 4.773 27.019 ( 0.000 0.000 4.773) 4.773 27.040 ( -0.000 0.000 -0.008) 0.008 27.677 ( 0.000 0.000 -8.236) 8.236 27.677 ( 0.000 0.000 -8.236) 8.236 28.160 ( 0.000 0.000 -0.029) 0.029 28.446 ( 0.000 0.000 0.420) 0.420 28.446 ( 0.000 0.000 0.420) 0.420 29.297 ( -0.000 0.000 -11.762) 11.762 29.775 ( 0.000 0.000 -2.420) 2.420 29.775 ( 0.000 -0.000 -2.420) 2.420 29.914 ( 0.000 0.000 7.319) 7.319 30.948 ( 0.000 0.000 12.716) 12.716 30.948 ( 0.000 0.000 12.716) 12.716 31.290 ( 0.000 -0.000 -15.484) 15.484 31.593 ( -0.000 0.000 5.218) 5.218 31.593 ( 0.000 0.000 5.218) 5.218 32.270 ( -0.000 0.000 -1.546) 1.546 32.795 ( 0.000 0.000 -9.808) 9.808 32.795 ( 0.000 0.000 -9.808) 9.808 33.363 ( 0.000 0.000 -17.630) 17.630 ======================= Grid point 173 (34/64) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( -1.202 -0.635 31.581) 31.611 3.192 ( 4.197 2.388 32.791) 33.144 4.008 ( -4.487 -2.688 12.980) 13.995 4.265 ( -8.131 -2.046 8.641) 12.040 4.308 ( -3.365 -5.635 7.279) 9.801 4.571 ( -4.198 -0.338 5.790) 7.159 4.608 ( 3.044 0.628 3.979) 5.050 4.749 ( -10.320 -4.833 6.305) 13.024 4.871 ( -3.419 0.321 10.034) 10.605 4.963 ( 4.146 -1.860 13.544) 14.286 5.092 ( 4.271 2.687 5.840) 7.718 5.144 ( 3.981 2.138 11.454) 12.313 5.213 ( 2.086 1.988 7.012) 7.581 5.416 ( 5.006 2.406 4.823) 7.355 5.446 ( 6.466 4.449 0.618) 7.872 5.932 ( 1.388 1.576 6.500) 6.831 5.947 ( 4.431 1.579 6.617) 8.118 6.228 ( -7.240 -3.840 1.846) 8.401 6.356 ( -1.227 -1.214 1.692) 2.417 6.529 ( 0.144 1.525 3.568) 3.883 6.637 ( 3.443 0.064 9.000) 9.637 6.812 ( -1.866 -0.076 2.980) 3.517 6.945 ( 1.209 0.634 5.635) 5.798 7.077 ( 2.485 1.272 -1.371) 3.111 7.388 ( -5.374 -3.116 10.794) 12.454 7.520 ( -1.334 -0.784 7.321) 7.482 7.619 ( 3.190 1.867 8.132) 8.933 19.012 ( 0.297 0.177 -1.241) 1.289 19.045 ( 2.806 1.614 -2.839) 4.306 20.556 ( -0.018 0.020 2.808) 2.808 20.583 ( 2.173 1.221 2.444) 3.491 21.248 ( -5.232 -3.015 -13.543) 14.829 22.424 ( -2.930 -1.692 -7.622) 8.339 22.808 ( -0.733 -0.550 -9.547) 9.591 22.825 ( 0.349 0.329 -8.127) 8.141 23.013 ( -1.753 -1.016 -16.989) 17.109 24.280 ( -1.031 -0.609 6.674) 6.781 24.665 ( -0.010 0.072 -8.196) 8.197 24.739 ( 4.589 2.587 -8.338) 9.863 26.259 ( -8.213 -4.685 -10.802) 14.355 26.387 ( 0.509 0.204 -9.667) 9.682 26.569 ( 1.929 1.121 -9.955) 10.202 26.939 ( -2.042 -1.332 3.304) 4.106 26.988 ( -2.397 -1.135 5.439) 6.051 27.179 ( 6.428 3.645 1.543) 7.549 27.619 ( -3.073 -1.799 -6.603) 7.502 27.661 ( -1.298 -0.723 -7.480) 7.626 28.168 ( -0.721 -0.457 -0.013) 0.853 28.431 ( -1.088 -0.507 -0.318) 1.242 28.519 ( 5.584 3.137 -2.991) 7.069 29.289 ( -0.610 -0.348 -10.717) 10.740 29.674 ( -5.227 -3.051 -1.646) 6.272 29.758 ( -1.275 -0.696 -3.396) 3.694 30.040 ( 7.291 4.201 6.973) 10.929 30.842 ( -6.410 -3.711 9.506) 12.051 30.954 ( 0.408 0.253 12.717) 12.726 31.305 ( 1.090 0.609 -4.743) 4.904 31.591 ( -0.163 -0.109 5.064) 5.068 31.704 ( 5.640 3.296 -0.645) 6.565 32.258 ( 0.165 0.079 -1.406) 1.418 32.816 ( 1.764 0.980 -12.048) 12.215 32.843 ( 3.467 2.046 -9.704) 10.506 33.347 ( -1.407 -0.815 -17.666) 17.741 ======================= Grid point 174 (35/64) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( 4.161 2.941 23.936) 24.472 3.328 ( 6.803 3.724 26.949) 28.043 3.856 ( -7.207 -6.199 16.207) 18.789 4.064 ( -13.201 -5.037 14.325) 20.121 4.178 ( -2.533 -2.250 11.273) 11.771 4.342 ( -5.801 -7.039 9.328) 13.047 4.578 ( -7.705 -0.293 5.356) 9.389 4.647 ( -1.505 2.545 5.136) 5.926 4.864 ( 3.440 0.866 5.234) 6.322 5.021 ( 0.503 -2.216 9.635) 9.899 5.163 ( 3.460 -1.299 10.663) 11.285 5.313 ( 6.550 6.089 11.144) 14.289 5.352 ( 7.325 4.822 -1.902) 8.974 5.550 ( 7.086 1.738 6.976) 10.094 5.601 ( 4.281 4.426 -0.560) 6.183 5.939 ( -2.275 0.496 3.199) 3.956 6.042 ( -0.796 1.165 3.849) 4.100 6.104 ( 2.544 -1.651 6.722) 7.375 6.256 ( -5.389 -4.874 10.014) 12.373 6.447 ( -6.385 1.212 4.000) 7.631 6.709 ( 6.515 -5.441 10.455) 13.467 6.875 ( -2.303 7.063 -0.739) 7.466 6.987 ( 2.015 2.041 7.932) 8.434 7.062 ( -0.343 -2.662 3.011) 4.034 7.298 ( -1.269 -1.958 8.144) 8.471 7.480 ( -1.989 -0.530 6.561) 6.877 7.678 ( 1.643 0.954 5.078) 5.422 19.019 ( 0.274 0.175 -1.530) 1.564 19.122 ( 3.026 1.728 -6.679) 7.533 20.553 ( -0.280 -0.056 4.067) 4.077 20.650 ( 3.157 1.659 2.547) 4.382 21.087 ( -7.040 -3.981 -4.384) 9.200 22.375 ( -0.675 -0.392 -10.804) 10.832 22.790 ( -0.455 -0.678 -8.681) 8.719 22.837 ( 0.249 0.579 -4.093) 4.142 22.954 ( -2.586 -1.538 -16.050) 16.329 24.283 ( 1.004 0.482 1.373) 1.768 24.667 ( 0.019 0.314 -7.271) 7.278 24.832 ( 2.677 1.354 -9.899) 10.343 26.053 ( -7.417 -4.205 -11.422) 14.253 26.390 ( -0.070 -0.235 -10.209) 10.212 26.622 ( 2.080 1.099 -8.640) 8.954 26.888 ( -2.275 -1.935 4.838) 5.685 26.951 ( -0.588 0.754 4.509) 4.609 27.322 ( 5.144 2.701 1.539) 6.010 27.570 ( -1.114 -0.785 -6.398) 6.542 27.620 ( -1.815 -0.856 -5.135) 5.513 28.118 ( -2.562 -1.692 -0.156) 3.075 28.406 ( -0.982 -0.245 -1.510) 1.817 28.659 ( 4.909 2.665 -7.826) 9.615 29.271 ( -0.809 -0.432 -8.651) 8.699 29.567 ( -3.106 -1.919 -2.396) 4.366 29.724 ( -1.363 -0.648 -5.156) 5.373 30.215 ( 6.499 3.713 9.012) 11.715 30.700 ( -4.929 -2.861 8.758) 10.449 30.965 ( 0.410 0.291 12.811) 12.821 31.336 ( 1.281 0.643 0.427) 1.496 31.588 ( 0.066 -0.056 4.089) 4.089 31.768 ( -0.101 0.188 -2.044) 2.055 32.301 ( 2.471 1.318 0.624) 2.869 32.864 ( 1.727 0.827 -13.766) 13.899 32.951 ( 5.075 3.161 -13.160) 14.455 33.293 ( -2.948 -1.742 -17.796) 18.123 ======================= Grid point 175 (36/64) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( 0.000 0.000 18.397) 18.397 3.482 ( 0.000 0.000 19.183) 19.183 3.645 ( 0.000 -0.000 18.415) 18.415 3.890 ( -0.000 0.000 22.090) 22.090 4.153 ( 0.000 0.000 14.842) 14.842 4.261 ( -0.000 0.000 10.397) 10.397 4.491 ( 0.000 -0.000 6.334) 6.334 4.641 ( 0.000 0.000 5.213) 5.213 4.931 ( -0.000 0.000 2.231) 2.231 4.995 ( 0.000 0.000 9.028) 9.028 5.175 ( 0.000 -0.000 8.675) 8.675 5.428 ( 0.000 0.000 8.733) 8.733 5.457 ( 0.000 0.000 -4.876) 4.876 5.653 ( 0.000 -0.000 6.287) 6.287 5.682 ( 0.000 0.000 2.390) 2.390 5.878 ( 0.000 0.000 -3.145) 3.145 6.022 ( 0.000 0.000 7.803) 7.803 6.125 ( 0.000 0.000 14.630) 14.630 6.178 ( -0.000 0.000 11.915) 11.915 6.431 ( 0.000 0.000 0.879) 0.879 6.698 ( 0.000 -0.000 11.468) 11.468 6.867 ( 0.000 -0.000 -3.419) 3.419 7.004 ( 0.000 0.000 4.806) 4.806 7.095 ( 0.000 0.000 16.588) 16.588 7.274 ( -0.000 0.000 0.130) 0.130 7.454 ( 0.000 -0.000 7.665) 7.665 7.698 ( 0.000 0.000 3.373) 3.373 19.023 ( 0.000 0.000 -1.676) 1.676 19.164 ( 0.000 0.000 -8.864) 8.864 20.549 ( 0.000 0.000 5.145) 5.145 20.701 ( 0.000 0.000 2.793) 2.793 20.981 ( -0.000 -0.000 -0.608) 0.608 22.374 ( 0.000 0.000 -12.595) 12.595 22.781 ( 0.000 0.000 -8.200) 8.200 22.842 ( 0.000 0.000 -2.317) 2.317 22.917 ( -0.000 -0.000 -15.261) 15.261 24.300 ( 0.000 0.000 -1.233) 1.233 24.670 ( 0.000 -0.000 -6.354) 6.354 24.862 ( 0.000 0.000 -11.150) 11.150 25.955 ( 0.000 0.000 -11.291) 11.291 26.387 ( 0.000 0.000 -10.556) 10.556 26.649 ( -0.000 0.000 -7.634) 7.634 26.851 ( 0.000 0.000 5.390) 5.390 26.955 ( 0.000 0.000 3.787) 3.787 27.395 ( 0.000 0.000 1.955) 1.955 27.547 ( 0.000 0.000 -7.694) 7.694 27.599 ( 0.000 0.000 -3.245) 3.245 28.078 ( 0.000 0.000 -0.644) 0.644 28.396 ( 0.000 -0.000 -2.030) 2.030 28.721 ( 0.000 0.000 -9.722) 9.722 29.259 ( 0.000 0.000 -7.582) 7.582 29.528 ( 0.000 0.000 -2.706) 2.706 29.706 ( 0.000 0.000 -5.978) 5.978 30.309 ( 0.000 0.000 10.536) 10.536 30.628 ( 0.000 -0.000 8.221) 8.221 30.971 ( 0.000 0.000 12.917) 12.917 31.353 ( 0.000 0.000 1.777) 1.777 31.591 ( 0.000 0.000 2.989) 2.989 31.759 ( 0.000 0.000 -1.900) 1.900 32.333 ( 0.000 0.000 2.219) 2.219 32.884 ( 0.000 0.000 -13.250) 13.250 33.041 ( 0.000 -0.000 -16.247) 16.247 33.236 ( 0.000 0.000 -17.757) 17.757 ======================= Grid point 180 (37/64) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.123 ( 2.201 3.157 26.154) 26.436 3.285 ( 3.378 6.137 29.016) 29.849 3.907 ( -4.830 -6.251 15.626) 17.509 4.147 ( -0.955 -6.882 11.724) 13.628 4.237 ( -6.227 -5.713 8.420) 11.930 4.409 ( -10.686 -7.463 9.323) 16.025 4.489 ( -0.372 -11.797 8.339) 14.452 4.661 ( 2.323 -5.426 3.915) 7.083 4.862 ( -1.053 2.857 4.720) 5.617 5.067 ( -0.536 2.565 13.528) 13.779 5.143 ( 1.081 7.434 11.197) 13.484 5.266 ( 5.199 5.228 5.803) 9.383 5.297 ( 5.649 8.101 2.355) 10.153 5.471 ( 1.214 3.356 4.635) 5.850 5.617 ( 6.320 9.461 1.384) 11.462 5.943 ( 1.289 -0.887 4.967) 5.208 6.028 ( 0.701 5.401 8.571) 10.155 6.084 ( -2.709 -6.131 0.456) 6.718 6.349 ( -5.532 -4.364 6.749) 9.757 6.484 ( 5.935 -4.418 8.546) 11.304 6.633 ( -8.480 1.561 1.255) 8.713 6.861 ( 7.078 3.196 10.829) 13.326 6.993 ( 0.948 0.957 2.768) 3.079 7.063 ( -2.195 -1.079 0.404) 2.479 7.315 ( -2.109 -2.468 9.516) 10.055 7.497 ( -0.283 -1.100 6.968) 7.060 7.664 ( 1.050 1.789 5.656) 6.025 19.020 ( 0.327 0.536 -1.598) 1.717 19.100 ( 1.832 3.206 -5.511) 6.634 20.548 ( -0.317 -0.689 3.905) 3.978 20.636 ( 1.920 3.530 2.279) 4.620 21.132 ( -4.206 -7.383 -6.631) 10.778 22.382 ( -0.820 -1.417 -9.962) 10.096 22.796 ( -0.595 -0.344 -8.705) 8.732 22.834 ( 0.615 0.357 -5.206) 5.255 22.970 ( -1.712 -2.911 -16.303) 16.649 24.284 ( 0.736 1.416 2.574) 3.029 24.656 ( -0.284 -0.925 -7.296) 7.360 24.816 ( 1.964 3.676 -9.620) 10.484 26.092 ( -5.294 -9.302 -11.582) 15.770 26.416 ( 0.857 1.834 -9.529) 9.742 26.591 ( 0.456 0.859 -9.205) 9.256 26.901 ( -1.989 -2.492 4.339) 5.385 26.961 ( 0.706 -0.412 4.840) 4.909 27.288 ( 3.049 5.675 1.555) 6.627 27.580 ( -0.981 -1.483 -6.134) 6.387 27.630 ( -0.979 -1.957 -6.035) 6.420 28.127 ( -2.149 -3.419 0.181) 4.043 28.423 ( 0.163 -0.248 -1.406) 1.437 28.623 ( 3.128 5.725 -6.728) 9.372 29.275 ( -0.519 -0.945 -9.202) 9.265 29.595 ( -2.152 -3.517 -2.146) 4.648 29.724 ( -1.194 -2.302 -4.817) 5.470 30.176 ( 4.405 7.685 8.398) 12.206 30.731 ( -3.386 -5.835 8.965) 11.220 30.964 ( 0.380 0.571 12.794) 12.812 31.323 ( 0.449 0.921 -0.181) 1.041 31.589 ( -0.073 -0.007 4.093) 4.094 31.768 ( 0.994 1.382 -1.856) 2.519 32.291 ( 1.757 3.205 -0.144) 3.658 32.840 ( 0.516 1.089 -13.573) 13.626 32.926 ( 3.227 5.319 -12.016) 13.532 33.311 ( -1.540 -2.623 -17.762) 18.021 ======================= Grid point 181 (38/64) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.264 ( 3.650 8.384 18.659) 20.778 3.429 ( 6.156 5.324 22.644) 24.062 3.693 ( -9.076 -8.178 15.362) 19.628 3.966 ( -8.743 -2.652 18.600) 20.723 4.151 ( 1.389 -5.296 16.477) 17.363 4.213 ( 0.429 -6.380 9.571) 11.511 4.401 ( -0.399 -4.256 9.251) 10.191 4.641 ( -0.210 -4.548 5.853) 7.415 4.870 ( 2.367 -0.715 4.654) 5.269 5.043 ( -1.915 -0.672 5.326) 5.700 5.242 ( -1.104 10.013 8.528) 13.199 5.420 ( 3.385 2.476 4.651) 6.263 5.468 ( 2.212 4.890 -1.318) 5.527 5.544 ( 5.476 0.888 5.710) 7.962 5.735 ( -1.548 3.345 2.490) 4.448 5.953 ( 0.344 1.507 4.897) 5.135 6.043 ( -2.120 -0.639 2.770) 3.546 6.108 ( 0.366 2.222 7.454) 7.787 6.204 ( -0.378 1.807 14.151) 14.271 6.465 ( -6.579 -2.402 3.610) 7.879 6.571 ( 6.657 -5.052 7.390) 11.156 6.877 ( -3.318 -8.030 1.654) 8.844 7.006 ( 2.592 3.111 12.216) 12.870 7.111 ( 1.093 5.057 5.356) 7.447 7.249 ( -1.085 -2.964 3.032) 4.377 7.495 ( -1.108 1.996 8.821) 9.112 7.686 ( 0.699 -0.348 2.209) 2.343 19.030 ( -0.074 0.668 -2.034) 2.142 19.157 ( 1.219 1.311 -8.462) 8.650 20.534 ( 0.152 -1.365 6.008) 6.163 20.710 ( 1.396 3.530 1.977) 4.280 20.986 ( -3.068 -4.898 -0.945) 5.857 22.374 ( 0.152 0.300 -12.546) 12.550 22.786 ( -0.343 0.412 -7.659) 7.678 22.846 ( 0.097 0.238 -2.855) 2.866 22.911 ( -0.908 -2.207 -15.063) 15.251 24.324 ( 0.059 3.221 -1.853) 3.716 24.639 ( 0.723 -2.790 -5.238) 5.978 24.867 ( 0.517 1.554 -11.690) 11.805 25.935 ( -1.941 -5.461 -11.679) 13.039 26.438 ( -1.750 3.884 -9.617) 10.518 26.607 ( 2.002 -2.282 -7.241) 7.851 26.846 ( -0.833 -1.664 4.197) 4.591 26.984 ( -0.263 2.028 4.242) 4.710 27.383 ( 2.095 2.549 1.920) 3.817 27.547 ( -0.827 -1.368 -7.938) 8.097 27.605 ( -0.352 -0.190 -3.323) 3.347 28.052 ( -0.625 -3.780 -0.281) 3.842 28.425 ( -0.854 1.507 -2.235) 2.828 28.715 ( 1.652 2.212 -9.615) 10.004 29.257 ( -0.253 -0.733 -7.684) 7.723 29.542 ( -1.256 -0.207 -2.567) 2.865 29.683 ( 0.125 -2.860 -6.210) 6.838 30.324 ( 2.493 6.075 10.469) 12.358 30.619 ( -2.036 -4.585 8.470) 9.844 30.974 ( 0.055 0.398 12.963) 12.969 31.336 ( 0.737 -0.523 2.590) 2.743 31.590 ( 0.067 0.204 1.495) 1.511 31.774 ( -0.619 0.360 -1.168) 1.370 32.355 ( 0.392 3.318 2.181) 3.990 32.853 ( 1.162 -1.456 -13.797) 13.922 33.048 ( 2.744 5.296 -15.786) 16.875 33.239 ( -2.177 -3.250 -17.801) 18.226 ======================= Grid point 182 (39/64) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( -9.238 1.235 19.119) 21.270 3.431 ( -7.145 -2.403 21.617) 22.894 3.730 ( 12.692 2.569 16.916) 21.303 3.946 ( 5.277 7.457 16.485) 18.847 4.108 ( 3.435 -4.664 16.093) 17.104 4.276 ( 9.694 -5.472 10.288) 15.158 4.394 ( 0.504 1.062 9.391) 9.464 4.588 ( 0.872 -2.250 7.524) 7.901 4.908 ( 1.547 -3.006 2.692) 4.322 5.022 ( 0.496 2.215 7.027) 7.385 5.297 ( -4.088 7.327 7.889) 11.517 5.377 ( -6.298 -3.986 6.520) 9.903 5.460 ( -5.277 0.393 -3.091) 6.128 5.561 ( -3.181 -4.040 4.683) 6.955 5.748 ( -1.414 1.917 4.583) 5.165 5.935 ( -4.236 2.771 0.553) 5.092 6.000 ( -0.853 2.111 3.864) 4.485 6.132 ( 3.213 -1.669 13.356) 13.838 6.259 ( -2.112 1.394 9.197) 9.539 6.373 ( 1.822 2.230 9.506) 9.933 6.680 ( 8.007 -8.926 -3.158) 12.400 6.810 ( 2.484 2.508 9.567) 10.198 6.999 ( -3.582 0.217 7.948) 8.720 7.118 ( -3.332 0.854 7.659) 8.396 7.270 ( 3.843 -1.281 2.929) 4.999 7.487 ( -1.739 2.327 8.455) 8.940 7.687 ( -0.049 -0.778 2.408) 2.531 19.030 ( -0.554 0.401 -2.033) 2.145 19.157 ( -1.731 -0.405 -8.466) 8.651 20.533 ( 1.040 -0.782 5.951) 6.091 20.712 ( -3.659 0.489 2.102) 4.248 20.984 ( 5.726 0.252 -1.011) 5.820 22.374 ( -0.334 0.019 -12.533) 12.537 22.791 ( 0.107 0.409 -8.323) 8.334 22.840 ( -0.521 0.137 -2.408) 2.467 22.912 ( 2.358 -0.333 -14.867) 15.057 24.325 ( -2.750 1.539 -1.739) 3.600 24.636 ( 1.851 -1.939 -5.445) 6.070 24.869 ( -1.480 0.273 -11.582) 11.680 25.935 ( 5.660 -1.036 -11.707) 13.045 26.439 ( -2.362 3.424 -9.376) 10.257 26.608 ( 1.055 -2.936 -7.800) 8.401 26.848 ( 2.107 -0.201 4.613) 5.075 26.977 ( -2.220 1.475 4.140) 4.924 27.387 ( -3.074 -0.634 1.951) 3.696 27.548 ( 1.747 0.017 -7.637) 7.834 27.602 ( 0.164 0.268 -3.651) 3.664 28.054 ( 3.728 -1.410 -0.235) 3.992 28.422 ( -1.089 1.568 -2.277) 2.971 28.716 ( -2.628 -0.359 -9.605) 9.964 29.257 ( 0.735 -0.136 -7.661) 7.698 29.544 ( 0.897 0.967 -2.582) 2.899 29.681 ( 2.317 -1.518 -6.198) 6.789 30.325 ( -6.483 0.865 10.479) 12.352 30.619 ( 5.000 -0.530 8.456) 9.838 30.973 ( -0.409 0.164 12.921) 12.929 31.337 ( 0.153 -0.925 2.512) 2.682 31.591 ( -0.139 0.004 1.800) 1.805 31.771 ( -0.183 0.798 -1.378) 1.603 32.356 ( -2.991 1.292 2.258) 3.965 32.854 ( 0.774 -1.782 -14.035) 14.168 33.046 ( -6.069 0.354 -15.528) 16.676 33.240 ( 3.906 0.229 -17.882) 18.305 ======================= Grid point 187 (40/64) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.462 ( 0.000 0.000 17.875) 17.875 3.464 ( -0.000 -0.000 14.419) 14.419 3.551 ( 0.000 -0.000 17.204) 17.204 3.947 ( -0.000 0.000 17.906) 17.906 4.066 ( 0.000 0.000 12.830) 12.830 4.072 ( -0.000 -0.000 21.052) 21.052 4.473 ( -0.000 0.000 9.280) 9.280 4.527 ( 0.000 -0.000 8.348) 8.348 4.852 ( -0.000 0.000 4.204) 4.204 5.033 ( -0.000 -0.000 4.587) 4.587 5.388 ( -0.000 -0.000 4.627) 4.627 5.448 ( -0.000 0.000 5.944) 5.944 5.468 ( -0.000 -0.000 1.329) 1.329 5.589 ( -0.000 0.000 -4.159) 4.159 5.761 ( -0.000 -0.000 1.861) 1.861 5.978 ( -0.000 0.000 4.035) 4.035 5.998 ( 0.000 -0.000 19.945) 19.945 6.181 ( 0.000 -0.000 9.990) 9.990 6.306 ( -0.000 0.000 -3.468) 3.468 6.384 ( -0.000 -0.000 16.198) 16.198 6.484 ( -0.000 -0.000 -2.067) 2.067 6.766 ( -0.000 -0.000 8.587) 8.587 7.082 ( 0.000 -0.000 14.722) 14.722 7.155 ( -0.000 -0.000 6.429) 6.429 7.190 ( -0.000 0.000 -3.145) 3.145 7.531 ( 0.000 -0.000 11.685) 11.685 7.675 ( -0.000 -0.000 -1.198) 1.198 19.039 ( -0.000 -0.000 -2.502) 2.502 19.172 ( -0.000 -0.000 -9.204) 9.204 20.516 ( -0.000 -0.000 7.571) 7.571 20.761 ( -0.000 -0.000 1.394) 1.394 20.921 ( 0.000 0.000 0.212) 0.212 22.380 ( -0.000 -0.000 -13.445) 13.445 22.794 ( -0.000 -0.000 -7.153) 7.153 22.849 ( -0.000 -0.000 -1.727) 1.727 22.882 ( 0.000 -0.000 -14.852) 14.852 24.375 ( -0.000 -0.000 -4.567) 4.567 24.593 ( 0.000 -0.000 -2.920) 2.920 24.884 ( -0.000 -0.000 -12.811) 12.811 25.872 ( -0.000 -0.000 -11.816) 11.816 26.504 ( -0.000 -0.000 -8.837) 8.837 26.558 ( -0.000 -0.000 -6.541) 6.541 26.827 ( -0.000 -0.000 3.344) 3.344 27.013 ( -0.000 -0.000 4.490) 4.490 27.410 ( -0.000 -0.000 2.450) 2.450 27.529 ( 0.000 -0.000 -8.980) 8.980 27.607 ( -0.000 -0.000 -2.807) 2.807 28.003 ( -0.000 0.000 -0.300) 0.300 28.445 ( -0.000 -0.000 -2.613) 2.613 28.739 ( -0.000 -0.000 -10.405) 10.405 29.248 ( -0.000 -0.000 -7.218) 7.218 29.548 ( -0.000 -0.000 -2.179) 2.179 29.641 ( -0.000 -0.000 -7.292) 7.292 30.420 ( -0.000 -0.000 12.984) 12.984 30.541 ( -0.000 0.000 6.627) 6.627 30.979 ( -0.000 -0.000 13.029) 13.029 31.327 ( -0.000 -0.000 4.025) 4.025 31.593 ( -0.000 -0.000 -0.346) 0.346 31.779 ( -0.000 -0.000 -0.583) 0.583 32.399 ( -0.000 -0.000 3.323) 3.323 32.830 ( -0.000 -0.000 -14.560) 14.560 33.151 ( 0.000 -0.000 -12.964) 12.964 33.160 ( -0.000 0.000 -21.483) 21.483 ======================= Grid point 215 (41/64) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.781 ( 0.000 0.000 29.716) 29.716 3.781 ( 0.000 0.000 29.716) 29.716 4.277 ( 0.000 0.000 10.657) 10.657 4.486 ( 0.000 -0.000 3.504) 3.504 4.486 ( 0.000 0.000 3.504) 3.504 4.608 ( 0.000 0.000 3.582) 3.582 4.608 ( 0.000 -0.000 3.582) 3.582 4.934 ( 0.000 0.000 0.814) 0.814 5.058 ( 0.000 0.000 2.200) 2.200 5.058 ( 0.000 -0.000 2.200) 2.200 5.166 ( 0.000 0.000 2.920) 2.920 5.334 ( 0.000 0.000 -0.391) 0.391 5.334 ( 0.000 0.000 -0.391) 0.391 5.373 ( 0.000 0.000 12.646) 12.646 5.584 ( 0.000 0.000 17.654) 17.654 5.920 ( 0.000 0.000 -3.752) 3.752 5.920 ( 0.000 0.000 -3.752) 3.752 6.259 ( 0.000 -0.000 -7.893) 7.893 6.259 ( 0.000 0.000 -7.893) 7.893 6.541 ( 0.000 0.000 2.694) 2.694 6.657 ( 0.000 0.000 -1.209) 1.209 7.082 ( 0.000 0.000 12.985) 12.985 7.101 ( 0.000 0.000 11.105) 11.105 7.101 ( 0.000 0.000 11.105) 11.105 7.730 ( 0.000 -0.000 10.341) 10.341 7.730 ( 0.000 0.000 10.341) 10.341 7.739 ( 0.000 0.000 10.446) 10.446 18.994 ( 0.000 0.000 -0.316) 0.316 18.994 ( 0.000 0.000 -0.316) 0.316 20.610 ( 0.000 0.000 2.825) 2.825 20.610 ( 0.000 0.000 2.825) 2.825 21.006 ( 0.000 0.000 -12.457) 12.457 22.226 ( 0.000 0.000 -16.580) 16.580 22.633 ( -0.000 0.000 -7.932) 7.932 22.633 ( -0.000 0.000 -7.932) 7.932 22.852 ( -0.000 0.000 -2.958) 2.958 24.534 ( 0.000 0.000 -3.891) 3.891 24.534 ( 0.000 0.000 -4.844) 4.844 24.534 ( 0.000 0.000 11.130) 11.130 26.160 ( 0.000 0.000 -11.095) 11.095 26.160 ( 0.000 0.000 -11.095) 11.095 26.308 ( 0.000 0.000 -12.034) 12.034 27.052 ( 0.000 0.000 1.288) 1.288 27.124 ( 0.000 -0.000 4.786) 4.786 27.124 ( 0.000 0.000 4.786) 4.786 27.554 ( 0.000 0.000 -4.313) 4.313 27.554 ( 0.000 0.000 -4.313) 4.313 28.104 ( 0.000 0.000 -5.773) 5.773 28.450 ( 0.000 0.000 0.022) 0.022 28.450 ( 0.000 0.000 0.022) 0.022 29.132 ( 0.000 0.000 -4.610) 4.610 29.725 ( 0.000 0.000 -2.481) 2.481 29.725 ( 0.000 0.000 -2.481) 2.481 30.050 ( 0.000 0.000 6.493) 6.493 30.990 ( 0.000 0.000 -14.482) 14.482 31.166 ( 0.000 0.000 9.266) 9.266 31.166 ( 0.000 0.000 9.266) 9.266 31.655 ( 0.000 0.000 1.112) 1.112 31.655 ( 0.000 0.000 1.112) 1.112 32.239 ( 0.000 0.000 -1.497) 1.497 32.623 ( 0.000 0.000 -7.214) 7.214 32.623 ( -0.000 0.000 -7.214) 7.214 33.059 ( 0.000 -0.000 -12.790) 12.790 ======================= Grid point 216 (42/64) ======================= q-point: ( 0.17 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.677 ( -5.989 -3.461 25.447) 26.370 3.794 ( 0.925 0.613 27.656) 27.678 4.278 ( -1.527 -1.053 13.936) 14.059 4.412 ( -2.691 -2.910 6.043) 7.227 4.448 ( -2.816 -0.428 7.275) 7.813 4.657 ( 1.215 0.454 2.116) 2.482 4.666 ( 0.111 0.858 3.087) 3.205 4.804 ( -9.491 -5.105 0.582) 10.792 4.965 ( -1.894 -1.971 3.714) 4.611 5.060 ( 2.806 1.798 0.658) 3.397 5.199 ( -0.423 -0.717 3.173) 3.281 5.309 ( 0.943 1.810 4.999) 5.400 5.369 ( 3.282 0.823 3.420) 4.811 5.483 ( 5.002 3.157 4.076) 7.183 5.640 ( 3.498 2.106 13.383) 13.992 5.936 ( -0.559 0.365 -6.526) 6.560 5.970 ( 3.841 1.423 -4.772) 6.289 6.198 ( -2.946 -1.544 -2.295) 4.041 6.299 ( 2.406 1.104 -4.795) 5.477 6.548 ( 1.860 1.467 -0.153) 2.374 6.738 ( 4.430 2.297 -1.867) 5.328 6.922 ( -7.015 -4.016 10.493) 13.245 7.150 ( 3.326 2.194 12.095) 12.735 7.189 ( 1.892 0.834 12.657) 12.825 7.591 ( -5.760 -3.329 9.457) 11.562 7.708 ( -1.721 -0.981 10.261) 10.450 7.843 ( 3.287 1.895 11.925) 12.514 18.995 ( 0.061 0.040 -0.529) 0.534 19.002 ( 0.591 0.336 -1.490) 1.637 20.617 ( 0.524 0.422 3.201) 3.271 20.634 ( 2.024 1.039 2.587) 3.445 21.014 ( 0.277 0.172 -9.732) 9.738 22.175 ( -3.458 -1.998 -15.708) 16.208 22.631 ( -0.124 -0.072 -7.690) 7.692 22.657 ( 1.460 0.844 -9.191) 9.345 22.836 ( -1.011 -0.584 -1.727) 2.085 24.421 ( -3.879 -2.301 5.097) 6.806 24.541 ( 0.550 0.429 -4.437) 4.492 24.648 ( 3.884 2.194 0.607) 4.502 26.026 ( -8.797 -5.019 -11.851) 15.589 26.167 ( 0.373 0.100 -11.152) 11.158 26.351 ( 2.475 1.485 -11.129) 11.497 26.984 ( -2.340 -1.409 1.188) 2.978 27.104 ( -1.624 -0.824 5.229) 5.537 27.240 ( 5.950 3.387 4.054) 7.956 27.512 ( -2.522 -1.526 -4.328) 5.237 27.560 ( 0.476 0.343 -3.021) 3.078 28.132 ( 1.053 0.579 -4.353) 4.516 28.417 ( -2.306 -1.217 -1.061) 2.815 28.462 ( 1.165 0.581 -2.013) 2.398 29.132 ( -0.012 -0.007 -4.886) 4.886 29.636 ( -5.319 -3.077 -1.971) 6.453 29.693 ( -2.349 -1.348 -3.052) 4.080 30.173 ( 8.005 4.619 6.407) 11.245 30.909 ( -4.201 -2.430 -4.102) 6.354 31.171 ( 0.368 0.276 9.140) 9.152 31.245 ( 3.887 2.186 1.645) 4.753 31.649 ( -0.532 -0.408 0.919) 1.138 31.713 ( 3.656 2.227 0.341) 4.294 32.205 ( -1.175 -0.705 -3.709) 3.954 32.614 ( -0.616 -0.312 -8.249) 8.278 32.688 ( 4.178 2.380 -5.733) 7.482 33.044 ( -1.313 -0.758 -12.685) 12.775 ======================= Grid point 217 (43/64) ======================= q-point: ( 0.33 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.585 ( -0.959 -0.258 20.427) 20.451 3.815 ( 0.319 0.509 21.533) 21.542 4.151 ( -7.176 -7.555 13.027) 16.682 4.317 ( -5.285 -1.059 10.141) 11.484 4.404 ( -0.465 0.896 11.823) 11.866 4.550 ( -3.271 -2.577 10.944) 11.710 4.659 ( -2.626 -0.565 3.710) 4.580 4.725 ( -0.664 0.451 3.239) 3.337 4.934 ( 1.353 -0.544 2.818) 3.173 5.152 ( -1.856 -0.801 4.269) 4.723 5.188 ( 4.962 2.216 -2.595) 6.022 5.346 ( 0.433 -0.141 0.876) 0.987 5.465 ( 4.405 2.493 2.572) 5.678 5.583 ( 2.326 2.165 -1.352) 3.453 5.725 ( 2.819 0.928 4.564) 5.444 5.895 ( -2.108 0.671 -2.140) 3.078 6.061 ( 3.436 0.691 -4.709) 5.870 6.183 ( 1.934 1.464 2.051) 3.176 6.331 ( 1.778 -0.426 0.915) 2.044 6.614 ( -2.074 -0.083 4.044) 4.546 6.740 ( -0.810 1.080 1.965) 2.384 6.855 ( 0.794 -1.408 -2.546) 3.016 7.181 ( -1.504 0.740 13.606) 13.709 7.248 ( 4.295 1.046 12.598) 13.351 7.478 ( -3.455 -2.020 10.226) 10.982 7.662 ( -1.716 -0.849 9.915) 10.098 7.896 ( 1.170 0.657 13.205) 13.273 18.996 ( 0.041 0.040 -0.940) 0.942 19.018 ( 0.585 0.322 -3.892) 3.949 20.634 ( 0.581 0.688 4.114) 4.211 20.699 ( 3.303 1.413 2.425) 4.334 21.000 ( -1.679 -0.809 -3.951) 4.369 22.098 ( -2.304 -1.345 -15.896) 16.119 22.628 ( -0.068 -0.045 -7.143) 7.143 22.676 ( -0.033 -0.009 -10.034) 10.034 22.824 ( 0.170 0.092 -0.089) 0.213 24.351 ( -1.711 -1.219 4.174) 4.673 24.564 ( 0.964 0.992 -3.617) 3.873 24.710 ( 1.297 0.548 -1.676) 2.189 25.814 ( -7.354 -4.154 -12.166) 14.811 26.166 ( -0.201 -0.400 -11.139) 11.148 26.415 ( 2.347 1.550 -10.563) 10.931 26.947 ( -0.900 -0.887 0.948) 1.580 27.065 ( -1.333 -0.197 5.815) 5.969 27.365 ( 3.858 2.069 2.105) 4.857 27.461 ( -1.207 -0.978 -3.897) 4.195 27.577 ( 0.659 0.664 -0.350) 0.999 28.113 ( -2.140 -1.494 -0.974) 2.786 28.367 ( -1.663 -0.538 -2.639) 3.165 28.502 ( 1.878 0.862 -6.732) 7.042 29.130 ( -0.114 -0.070 -5.287) 5.288 29.523 ( -3.478 -2.033 -2.064) 4.527 29.630 ( -2.368 -1.331 -4.161) 4.970 30.373 ( 7.600 4.363 7.103) 11.280 30.816 ( -3.511 -2.029 2.563) 4.797 31.183 ( 0.441 0.462 8.915) 8.938 31.316 ( 2.138 1.068 -0.611) 2.467 31.628 ( -0.783 -0.871 0.260) 1.200 31.771 ( 0.507 0.820 1.232) 1.564 32.233 ( 2.967 1.482 -6.972) 7.720 32.608 ( 0.244 0.347 -10.926) 10.934 32.781 ( 3.071 1.655 -4.662) 5.823 32.996 ( -2.403 -1.374 -12.088) 12.401 ======================= Grid point 218 (44/64) ======================= q-point: (-0.50 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.601 ( 0.000 0.000 17.834) 17.834 3.815 ( 0.000 0.000 13.884) 13.884 3.997 ( 0.000 0.000 17.182) 17.182 4.277 ( 0.000 0.000 15.526) 15.526 4.404 ( -0.000 0.000 9.469) 9.469 4.507 ( 0.000 0.000 13.646) 13.646 4.626 ( 0.000 -0.000 8.642) 8.642 4.717 ( -0.000 0.000 3.188) 3.188 4.965 ( 0.000 0.000 1.288) 1.288 5.116 ( 0.000 0.000 3.762) 3.762 5.266 ( 0.000 -0.000 1.833) 1.833 5.330 ( -0.000 -0.000 -5.582) 5.582 5.528 ( 0.000 0.000 -0.128) 0.128 5.611 ( -0.000 0.000 -3.569) 3.569 5.739 ( 0.000 -0.000 -3.832) 3.832 5.903 ( 0.000 0.000 6.541) 6.541 6.087 ( -0.000 0.000 -1.946) 1.946 6.234 ( 0.000 -0.000 1.795) 1.795 6.374 ( -0.000 -0.000 -2.163) 2.163 6.532 ( 0.000 0.000 12.636) 12.636 6.745 ( 0.000 0.000 -2.312) 2.312 6.861 ( 0.000 -0.000 -1.544) 1.544 7.174 ( 0.000 0.000 11.365) 11.365 7.308 ( 0.000 0.000 10.967) 10.967 7.424 ( 0.000 -0.000 12.810) 12.810 7.641 ( 0.000 0.000 9.577) 9.577 7.908 ( 0.000 0.000 13.719) 13.719 18.997 ( 0.000 0.000 -1.138) 1.138 19.025 ( 0.000 0.000 -5.121) 5.121 20.645 ( 0.000 0.000 4.536) 4.536 20.751 ( 0.000 0.000 2.462) 2.462 20.965 ( 0.000 0.000 -0.782) 0.782 22.071 ( 0.000 0.000 -16.773) 16.773 22.628 ( 0.000 0.000 -6.824) 6.824 22.671 ( -0.000 -0.000 -9.284) 9.284 22.830 ( 0.000 0.000 -0.159) 0.159 24.330 ( 0.000 0.000 3.222) 3.222 24.583 ( 0.000 0.000 -3.238) 3.238 24.720 ( 0.000 0.000 -2.388) 2.388 25.719 ( 0.000 0.000 -12.116) 12.116 26.161 ( 0.000 0.000 -11.106) 11.106 26.449 ( -0.000 0.000 -10.402) 10.402 26.931 ( 0.000 -0.000 1.681) 1.681 27.056 ( 0.000 0.000 5.574) 5.574 27.403 ( 0.000 0.000 -4.384) 4.384 27.455 ( 0.000 -0.000 1.553) 1.553 27.589 ( 0.000 0.000 0.976) 0.976 28.074 ( 0.000 0.000 -0.217) 0.217 28.349 ( 0.000 -0.000 -2.842) 2.842 28.527 ( 0.000 0.000 -8.701) 8.701 29.128 ( 0.000 0.000 -5.427) 5.427 29.479 ( 0.000 -0.000 -2.254) 2.254 29.599 ( 0.000 0.000 -4.687) 4.687 30.485 ( 0.000 0.000 7.399) 7.399 30.759 ( -0.000 -0.000 4.767) 4.767 31.191 ( 0.000 0.000 8.946) 8.946 31.343 ( 0.000 0.000 -1.140) 1.140 31.614 ( 0.000 0.000 -0.252) 0.252 31.774 ( 0.000 0.000 2.096) 2.096 32.277 ( 0.000 0.000 -7.562) 7.562 32.620 ( 0.000 0.000 -12.678) 12.678 32.822 ( 0.000 -0.000 -5.276) 5.276 32.956 ( 0.000 0.000 -11.010) 11.010 ======================= Grid point 223 (45/64) ======================= q-point: ( 0.17 0.17 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.598 ( -1.132 -2.274 21.529) 21.679 3.816 ( 0.988 1.167 24.247) 24.295 4.201 ( -6.536 -6.035 12.435) 15.290 4.345 ( -1.331 -4.311 8.276) 9.425 4.412 ( -0.478 -3.539 9.768) 10.401 4.594 ( -4.043 -2.904 8.381) 9.747 4.629 ( -0.788 -6.865 6.775) 9.677 4.722 ( 0.703 0.468 2.426) 2.569 4.932 ( -1.178 0.071 3.063) 3.282 5.158 ( 1.173 3.763 -1.640) 4.269 5.186 ( 0.610 0.332 1.392) 1.556 5.335 ( 1.377 2.010 3.249) 4.061 5.438 ( 2.183 4.582 3.585) 6.214 5.557 ( 2.092 2.636 0.592) 3.416 5.730 ( 3.501 6.499 7.901) 10.813 5.891 ( -0.849 -4.172 -7.009) 8.201 6.041 ( 1.306 4.749 -4.607) 6.744 6.161 ( 0.135 -0.591 3.864) 3.911 6.375 ( 0.707 4.476 -2.938) 5.401 6.556 ( 1.922 -0.664 -0.727) 2.159 6.741 ( -3.450 -5.376 8.371) 10.529 6.885 ( 1.470 3.527 -3.378) 5.100 7.167 ( -0.106 -2.247 14.336) 14.512 7.234 ( 1.301 4.076 12.858) 13.551 7.499 ( -2.464 -4.242 9.760) 10.924 7.685 ( -0.376 -0.816 9.813) 9.854 7.881 ( 0.642 1.140 13.044) 13.109 18.996 ( 0.059 0.075 -0.910) 0.915 19.013 ( 0.366 0.659 -3.217) 3.304 20.631 ( 0.860 0.874 4.449) 4.615 20.678 ( 1.316 3.060 1.934) 3.851 21.007 ( -0.644 -1.307 -5.542) 5.731 22.115 ( -1.689 -2.908 -15.602) 15.961 22.630 ( 0.031 0.061 -7.373) 7.374 22.674 ( 0.181 0.299 -10.048) 10.054 22.824 ( -0.093 -0.150 -0.315) 0.361 24.366 ( -1.419 -2.098 4.165) 4.874 24.557 ( 0.985 1.038 -3.184) 3.491 24.697 ( 0.786 1.665 -1.459) 2.349 25.852 ( -5.390 -9.485 -12.108) 16.298 26.197 ( 0.857 2.025 -11.161) 11.375 26.381 ( 0.886 1.139 -10.660) 10.758 26.960 ( -0.655 -0.572 1.125) 1.422 27.070 ( -0.567 -1.856 5.374) 5.713 27.339 ( 2.651 4.834 3.199) 6.374 27.470 ( -1.403 -2.011 -4.620) 5.230 27.572 ( 0.697 0.795 -0.821) 1.338 28.119 ( -1.598 -2.428 -1.644) 3.340 28.385 ( -0.280 -1.161 -2.523) 2.792 28.489 ( 0.848 1.881 -5.472) 5.849 29.129 ( -0.160 -0.271 -5.254) 5.264 29.552 ( -2.298 -3.937 -2.070) 5.006 29.637 ( -1.962 -3.459 -3.798) 5.499 30.327 ( 5.077 8.827 6.914) 12.308 30.839 ( -2.163 -3.736 1.400) 4.538 31.183 ( 0.592 0.670 9.116) 9.160 31.295 ( 1.040 2.105 -0.549) 2.412 31.633 ( -0.920 -1.013 0.492) 1.454 31.769 ( 1.579 1.988 0.864) 2.681 32.219 ( 1.508 2.934 -6.478) 7.270 32.599 ( -0.338 -0.869 -10.026) 10.069 32.763 ( 2.179 3.932 -4.793) 6.572 33.011 ( -1.319 -2.297 -12.356) 12.637 ======================= Grid point 224 (46/64) ======================= q-point: ( 0.33 0.17 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.623 ( 1.502 4.407 17.366) 17.980 3.833 ( -1.179 0.694 17.086) 17.140 3.985 ( -4.248 -7.464 14.308) 16.687 4.274 ( -2.538 -2.153 11.017) 11.509 4.378 ( 2.970 -5.955 10.395) 12.343 4.495 ( -1.784 -2.594 15.095) 15.420 4.605 ( -1.072 1.906 10.578) 10.801 4.742 ( 0.816 -0.598 4.826) 4.931 4.940 ( 1.575 0.762 2.525) 3.072 5.093 ( -1.609 -4.589 1.954) 5.241 5.299 ( 2.595 6.115 -3.106) 7.333 5.354 ( -1.923 2.038 -1.713) 3.284 5.517 ( 1.619 1.576 -0.115) 2.263 5.585 ( 0.605 -1.960 -1.993) 2.860 5.791 ( -1.122 1.425 -1.935) 2.652 5.926 ( 1.075 6.817 0.692) 6.936 6.073 ( -0.099 -0.321 0.928) 0.987 6.248 ( 6.951 3.355 1.201) 7.811 6.367 ( -5.068 2.871 -2.160) 6.213 6.531 ( -1.530 -4.703 9.622) 10.819 6.675 ( 2.523 -6.712 2.056) 7.460 6.920 ( -2.015 5.125 -3.784) 6.682 7.136 ( 1.160 -4.385 11.912) 12.746 7.305 ( 1.573 3.521 13.180) 13.733 7.427 ( -1.480 -2.504 11.934) 12.283 7.682 ( -1.297 2.514 8.319) 8.786 7.889 ( 0.677 -1.331 14.364) 14.442 18.998 ( -0.003 0.071 -1.300) 1.302 19.025 ( 0.205 0.293 -4.973) 4.986 20.654 ( 0.071 1.023 6.181) 6.266 20.740 ( 1.821 2.350 1.181) 3.198 20.961 ( -1.220 -2.750 -1.250) 3.258 22.074 ( -0.611 -0.639 -16.594) 16.617 22.633 ( -0.123 0.486 -7.035) 7.052 22.669 ( -0.144 -0.652 -9.190) 9.214 22.830 ( 0.219 0.403 -0.228) 0.512 24.336 ( -0.604 -0.124 2.190) 2.275 24.590 ( 0.518 1.437 -1.206) 1.946 24.705 ( 0.277 -1.162 -3.288) 3.498 25.697 ( -1.762 -5.461 -12.061) 13.357 26.221 ( -2.068 4.718 -10.932) 12.085 26.407 ( 2.261 -2.357 -10.540) 11.035 26.941 ( -0.789 0.011 3.251) 3.346 27.064 ( 0.011 0.517 3.771) 3.806 27.396 ( 0.342 -0.251 -3.790) 3.814 27.448 ( 0.549 0.491 0.925) 1.182 27.596 ( 0.349 1.125 1.296) 1.752 28.048 ( -0.804 -3.924 -0.511) 4.038 28.379 ( -0.966 1.371 -2.502) 3.012 28.521 ( 0.767 0.744 -8.772) 8.837 29.123 ( 0.049 -0.554 -5.617) 5.644 29.492 ( -1.430 -0.464 -2.531) 2.944 29.575 ( -0.172 -3.430 -4.356) 5.547 30.499 ( 3.118 7.050 7.354) 10.654 30.756 ( -2.022 -3.918 5.107) 6.747 31.197 ( -0.009 0.685 9.417) 9.442 31.327 ( 1.120 0.021 -1.851) 2.164 31.606 ( -0.347 -0.996 -0.012) 1.055 31.794 ( -0.383 1.088 2.151) 2.441 32.292 ( 0.943 3.657 -8.222) 9.048 32.592 ( 0.986 -1.666 -11.962) 12.118 32.830 ( 0.993 2.707 -5.481) 6.193 32.957 ( -1.339 -2.231 -11.178) 11.477 ======================= Grid point 225 (47/64) ======================= q-point: (-0.50 0.17 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.616 ( -4.598 1.086 17.395) 18.025 3.828 ( -0.305 1.210 17.990) 18.034 4.020 ( 11.011 -0.393 12.153) 16.404 4.251 ( 1.274 0.746 13.143) 13.225 4.367 ( 2.855 -4.167 10.426) 11.585 4.511 ( 4.208 -0.609 13.059) 13.733 4.601 ( -1.856 2.188 10.619) 11.000 4.731 ( -0.451 -0.925 6.788) 6.865 4.953 ( -0.839 -1.314 2.222) 2.715 5.087 ( 4.653 -0.529 1.751) 5.000 5.296 ( -5.610 0.606 -5.031) 7.559 5.372 ( -0.871 2.555 -0.980) 2.872 5.513 ( -2.482 -0.869 1.313) 2.939 5.576 ( 1.003 -1.034 -2.593) 2.966 5.802 ( 1.039 1.058 -4.091) 4.351 5.908 ( -8.773 3.144 3.315) 9.891 6.079 ( 0.805 -0.043 3.439) 3.532 6.239 ( -5.525 -3.912 -6.102) 9.114 6.397 ( 0.350 6.102 5.885) 8.485 6.535 ( 3.995 -2.449 3.217) 5.684 6.639 ( 3.516 -4.184 4.141) 6.857 6.939 ( -2.277 3.530 -3.783) 5.653 7.123 ( 2.421 -2.985 13.260) 13.806 7.315 ( -3.249 0.022 12.386) 12.805 7.425 ( 3.033 0.057 11.711) 12.098 7.680 ( -1.636 2.436 8.621) 9.107 7.890 ( 0.827 -1.253 14.299) 14.377 18.998 ( -0.071 0.042 -1.299) 1.302 19.025 ( -0.345 -0.035 -4.974) 4.986 20.650 ( -1.174 0.505 5.882) 6.019 20.746 ( -2.614 -0.531 1.552) 3.086 20.958 ( 2.899 -0.237 -1.319) 3.194 22.075 ( 0.870 0.204 -16.592) 16.617 22.633 ( -0.356 0.348 -7.170) 7.187 22.668 ( 0.630 -0.199 -9.054) 9.078 22.830 ( -0.453 0.010 -0.233) 0.510 24.338 ( 0.575 0.403 2.143) 2.255 24.585 ( -1.787 0.370 -1.049) 2.105 24.708 ( 0.983 -0.862 -3.397) 3.640 25.696 ( 5.560 -1.184 -12.053) 13.326 26.224 ( -2.866 4.158 -10.959) 12.066 26.404 ( 0.773 -3.163 -10.547) 11.038 26.945 ( 0.707 0.591 3.119) 3.252 27.057 ( -0.919 0.400 3.974) 4.099 27.398 ( 0.134 -0.459 -3.746) 3.776 27.451 ( -0.475 -0.322 0.737) 0.934 27.593 ( -1.355 0.355 1.387) 1.971 28.050 ( 3.982 -1.349 -0.492) 4.233 28.376 ( -0.995 1.618 -2.572) 3.197 28.523 ( -0.875 -0.326 -8.722) 8.772 29.123 ( 0.459 -0.321 -5.601) 5.629 29.493 ( 1.132 1.009 -2.613) 3.022 29.575 ( 3.032 -1.565 -4.272) 5.467 30.499 ( -7.650 0.815 7.339) 10.632 30.755 ( 4.409 -0.205 5.105) 6.749 31.195 ( -0.741 0.391 9.239) 9.277 31.328 ( -0.459 -0.981 -1.666) 1.987 31.610 ( 1.324 -0.334 -0.031) 1.366 31.790 ( -1.116 1.035 2.137) 2.624 32.294 ( -3.468 0.951 -8.162) 8.919 32.590 ( 0.805 -1.625 -11.979) 12.116 32.832 ( -2.771 0.447 -5.444) 6.125 32.957 ( 2.603 0.055 -11.225) 11.523 ======================= Grid point 230 (48/64) ======================= q-point: ( 0.33 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.745 ( 0.000 -0.000 13.858) 13.858 3.797 ( -0.000 0.000 15.012) 15.012 3.877 ( 0.000 -0.000 15.454) 15.454 4.258 ( -0.000 -0.000 8.223) 8.223 4.283 ( 0.000 -0.000 15.573) 15.573 4.463 ( -0.000 -0.000 16.682) 16.682 4.680 ( -0.000 0.000 6.850) 6.850 4.708 ( 0.000 -0.000 12.683) 12.683 4.945 ( -0.000 -0.000 5.053) 5.053 5.031 ( -0.000 0.000 -1.171) 1.171 5.361 ( -0.000 -0.000 -5.493) 5.493 5.401 ( 0.000 -0.000 -5.757) 5.757 5.536 ( 0.000 -0.000 1.057) 1.057 5.546 ( -0.000 -0.000 -1.917) 1.917 5.787 ( -0.000 -0.000 -1.107) 1.107 6.060 ( -0.000 -0.000 4.720) 4.720 6.122 ( 0.000 -0.000 -1.957) 1.957 6.186 ( -0.000 -0.000 -5.333) 5.333 6.463 ( 0.000 -0.000 -5.429) 5.429 6.483 ( 0.000 0.000 15.086) 15.086 6.548 ( -0.000 -0.000 5.199) 5.199 7.005 ( -0.000 -0.000 -10.206) 10.206 7.051 ( 0.000 -0.000 19.072) 19.072 7.367 ( 0.000 0.000 13.464) 13.464 7.378 ( -0.000 -0.000 12.343) 12.343 7.725 ( -0.000 -0.000 5.551) 5.551 7.863 ( -0.000 -0.000 16.705) 16.705 18.999 ( -0.000 -0.000 -1.553) 1.553 19.028 ( -0.000 -0.000 -5.457) 5.457 20.668 ( -0.000 -0.000 8.101) 8.101 20.773 ( -0.000 -0.000 0.045) 0.045 20.919 ( 0.000 -0.000 -0.310) 0.310 22.069 ( -0.000 -0.000 -16.956) 16.956 22.642 ( -0.000 0.000 -7.447) 7.447 22.657 ( 0.000 -0.000 -8.178) 8.178 22.835 ( -0.000 -0.000 -0.475) 0.475 24.337 ( -0.000 -0.000 0.368) 0.368 24.616 ( 0.000 0.000 4.311) 4.311 24.679 ( -0.000 -0.000 -7.529) 7.529 25.634 ( -0.000 -0.000 -11.938) 11.938 26.314 ( 0.000 -0.000 -9.320) 9.320 26.342 ( -0.000 0.000 -12.056) 12.056 26.939 ( 0.000 -0.000 5.259) 5.259 27.079 ( -0.000 -0.000 2.083) 2.083 27.380 ( 0.000 -0.000 -6.182) 6.182 27.460 ( -0.000 -0.000 2.536) 2.536 27.614 ( -0.000 -0.000 2.393) 2.393 27.995 ( -0.000 0.000 -0.795) 0.795 28.400 ( 0.000 -0.000 -1.910) 1.910 28.528 ( -0.000 -0.000 -9.941) 9.941 29.115 ( -0.000 -0.000 -5.882) 5.882 29.510 ( 0.000 -0.000 -5.765) 5.765 29.512 ( -0.000 0.000 -1.446) 1.446 30.644 ( -0.000 -0.000 9.630) 9.630 30.648 ( 0.000 0.000 4.200) 4.200 31.206 ( -0.000 -0.000 10.077) 10.077 31.325 ( -0.000 -0.000 -2.891) 2.891 31.594 ( -0.000 -0.000 -0.024) 0.024 31.808 ( -0.000 -0.000 2.617) 2.617 32.342 ( -0.000 -0.000 -9.141) 9.141 32.566 ( -0.000 -0.000 -11.849) 11.849 32.872 ( 0.000 -0.000 -6.963) 6.963 32.920 ( -0.000 0.000 -10.049) 10.049 ======================= Grid point 258 (49/64) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.287 ( 0.000 0.000 20.224) 20.224 4.287 ( 0.000 0.000 20.224) 20.224 4.495 ( 0.000 0.000 11.371) 11.371 4.537 ( 0.000 -0.000 1.627) 1.627 4.537 ( 0.000 0.000 1.627) 1.627 4.669 ( 0.000 0.000 2.923) 2.923 4.669 ( -0.000 0.000 2.923) 2.923 4.885 ( 0.000 0.000 -5.921) 5.921 5.088 ( 0.000 0.000 -0.187) 0.187 5.088 ( 0.000 0.000 -0.187) 0.187 5.188 ( 0.000 0.000 0.509) 0.509 5.351 ( 0.000 0.000 3.237) 3.237 5.351 ( -0.000 -0.000 3.237) 3.237 5.570 ( 0.000 -0.000 7.391) 7.391 5.747 ( 0.000 0.000 -12.304) 12.304 5.747 ( 0.000 0.000 -12.304) 12.304 5.802 ( 0.000 0.000 4.781) 4.781 6.140 ( 0.000 0.000 -3.631) 3.631 6.140 ( 0.000 0.000 -3.631) 3.631 6.588 ( 0.000 0.000 -0.020) 0.020 6.620 ( -0.000 0.000 0.675) 0.675 7.290 ( 0.000 0.000 7.115) 7.115 7.290 ( -0.000 0.000 7.115) 7.115 7.381 ( 0.000 0.000 14.148) 14.148 7.879 ( 0.000 -0.000 3.494) 3.494 7.907 ( 0.000 -0.000 6.728) 6.728 7.907 ( 0.000 0.000 6.728) 6.728 18.992 ( 0.000 0.000 0.065) 0.065 18.992 ( 0.000 0.000 0.065) 0.065 20.658 ( -0.000 0.000 1.843) 1.843 20.658 ( 0.000 0.000 1.843) 1.843 20.827 ( 0.000 0.000 -5.786) 5.786 21.927 ( 0.000 0.000 -11.727) 11.727 22.513 ( 0.000 0.000 -4.095) 4.095 22.513 ( -0.000 0.000 -4.095) 4.095 22.837 ( 0.000 0.000 0.248) 0.248 24.469 ( 0.000 0.000 -1.954) 1.954 24.469 ( 0.000 0.000 -1.954) 1.954 24.753 ( -0.000 0.000 9.127) 9.127 25.976 ( 0.000 0.000 -6.887) 6.887 25.976 ( 0.000 0.000 -6.887) 6.887 26.091 ( 0.000 0.000 -9.024) 9.024 27.087 ( 0.000 0.000 1.985) 1.985 27.191 ( 0.000 -0.000 1.989) 1.989 27.191 ( 0.000 -0.000 1.989) 1.989 27.500 ( 0.000 0.000 -1.381) 1.381 27.500 ( 0.000 0.000 -1.381) 1.381 27.965 ( 0.000 0.000 -6.808) 6.808 28.449 ( -0.000 0.000 -0.027) 0.027 28.449 ( -0.000 0.000 -0.027) 0.027 29.097 ( 0.000 0.000 0.107) 0.107 29.683 ( 0.000 -0.000 -1.591) 1.591 29.683 ( 0.000 0.000 -1.591) 1.591 30.169 ( 0.000 0.000 5.311) 5.311 30.736 ( 0.000 0.000 -10.523) 10.523 31.314 ( 0.000 0.000 5.615) 5.615 31.314 ( -0.000 0.000 5.615) 5.615 31.648 ( 0.000 0.000 -1.400) 1.400 31.648 ( 0.000 0.000 -1.400) 1.400 32.214 ( 0.000 0.000 -0.911) 0.911 32.517 ( 0.000 0.000 -3.500) 3.500 32.517 ( 0.000 0.000 -3.500) 3.500 32.866 ( 0.000 0.000 -6.646) 6.646 ======================= Grid point 259 (50/64) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.100 ( -9.346 -5.360 17.178) 20.277 4.256 ( -2.634 -1.468 18.010) 18.261 4.479 ( -1.646 -3.359 3.380) 5.042 4.507 ( -3.695 0.389 3.313) 4.978 4.591 ( 0.497 -0.100 5.283) 5.308 4.694 ( 0.310 0.641 2.221) 2.332 4.711 ( 1.135 1.146 1.684) 2.332 4.823 ( -0.228 -1.186 4.823) 4.972 5.036 ( -1.055 -0.203 2.899) 3.091 5.075 ( 0.601 0.105 0.956) 1.134 5.240 ( 0.053 0.585 1.252) 1.383 5.380 ( 1.856 0.157 2.494) 3.113 5.406 ( 3.705 2.571 2.496) 5.154 5.541 ( -1.835 -1.018 -0.246) 2.113 5.692 ( -3.307 -2.104 -11.288) 11.949 5.796 ( 4.290 2.527 -7.092) 8.665 5.851 ( 2.574 1.772 0.638) 3.190 6.146 ( 0.721 -0.010 -2.899) 2.988 6.222 ( 5.922 3.704 -2.937) 7.578 6.571 ( -1.880 -0.957 2.182) 3.035 6.668 ( 4.065 2.226 -2.958) 5.498 7.144 ( -7.955 -4.608 9.022) 12.881 7.351 ( 4.221 2.477 7.369) 8.846 7.459 ( 2.461 1.392 12.702) 13.013 7.731 ( -5.945 -3.408 3.978) 7.924 7.884 ( -1.743 -1.031 6.750) 7.048 8.032 ( 4.557 2.638 6.619) 8.458 18.980 ( -0.900 -0.521 -0.613) 1.208 18.992 ( -0.058 -0.032 -0.039) 0.077 20.670 ( 0.844 0.646 1.726) 2.027 20.685 ( 2.420 1.220 2.826) 3.915 20.868 ( 2.927 1.709 -5.150) 6.165 21.889 ( -2.939 -1.697 -11.481) 11.972 22.511 ( -0.125 -0.072 -4.263) 4.265 22.525 ( 0.854 0.493 -4.157) 4.273 22.833 ( -0.246 -0.142 0.471) 0.550 24.450 ( -1.421 -0.811 -0.359) 1.675 24.483 ( 1.100 0.620 -1.687) 2.108 24.755 ( 0.091 0.058 7.180) 7.181 25.819 ( -9.561 -5.495 -8.407) 13.867 25.982 ( 0.333 0.133 -6.923) 6.933 26.160 ( 3.406 2.003 -7.443) 8.427 26.998 ( -3.395 -1.968 0.420) 3.947 27.182 ( -0.783 -0.435 2.571) 2.723 27.316 ( 5.890 3.390 3.310) 7.559 27.449 ( -3.140 -1.846 -2.198) 4.254 27.523 ( 1.796 1.075 -1.043) 2.338 28.014 ( 3.047 1.743 -6.082) 7.022 28.402 ( -3.523 -1.987 -0.293) 4.055 28.441 ( -0.600 -0.383 -0.441) 0.838 29.083 ( -0.950 -0.550 -0.709) 1.306 29.602 ( -5.109 -2.927 -1.320) 6.034 29.643 ( -2.957 -1.731 -1.880) 3.908 30.292 ( 8.318 4.804 5.490) 11.064 30.759 ( 1.733 1.003 -8.312) 8.550 31.306 ( -0.669 -0.345 4.686) 4.746 31.336 ( 1.610 0.888 5.359) 5.666 31.640 ( -0.634 -0.459 -1.389) 1.594 31.699 ( 3.652 2.212 -1.479) 4.518 32.134 ( -4.152 -2.419 -2.858) 5.591 32.493 ( -1.778 -1.004 -3.980) 4.473 32.614 ( 5.745 3.302 -2.111) 6.955 32.853 ( -1.110 -0.640 -6.556) 6.680 ======================= Grid point 260 (51/64) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.938 ( -3.593 -1.699 14.677) 15.206 4.145 ( -5.906 -4.345 11.239) 13.419 4.373 ( -5.117 -2.332 9.904) 11.389 4.435 ( -1.527 -1.162 0.847) 2.098 4.569 ( -0.506 -0.672 3.624) 3.720 4.678 ( -2.423 1.346 2.477) 3.717 4.775 ( 3.242 0.996 4.106) 5.325 4.842 ( 2.431 -0.791 10.048) 10.368 5.006 ( -1.033 -0.181 6.414) 6.499 5.158 ( 3.979 1.492 0.487) 4.278 5.210 ( -2.853 0.856 1.213) 3.216 5.368 ( -1.983 -2.161 1.101) 3.133 5.477 ( 0.374 0.951 -1.679) 1.966 5.525 ( 1.236 -0.332 -2.724) 3.009 5.632 ( -0.420 -0.832 -9.538) 9.583 5.896 ( 2.169 2.375 -6.220) 7.003 5.955 ( 5.878 3.628 1.660) 7.104 6.167 ( 1.780 0.306 -3.512) 3.949 6.364 ( 4.302 1.488 1.002) 4.661 6.538 ( -1.701 0.982 -3.452) 3.971 6.749 ( 2.488 0.536 -2.756) 3.751 6.966 ( -5.721 -3.391 9.077) 11.252 7.450 ( 0.739 1.686 9.915) 10.084 7.468 ( 1.342 -0.442 10.214) 10.311 7.638 ( -1.797 -0.888 4.919) 5.311 7.836 ( -1.774 -1.122 6.771) 7.089 8.112 ( 2.079 1.217 7.863) 8.224 18.956 ( -0.860 -0.501 -1.875) 2.123 18.990 ( -0.070 -0.035 -0.239) 0.252 20.694 ( 0.736 0.706 1.422) 1.749 20.766 ( 3.982 1.840 4.666) 6.404 20.935 ( 1.826 1.241 -2.793) 3.560 21.805 ( -3.332 -1.931 -12.184) 12.779 22.509 ( -0.049 -0.023 -4.502) 4.502 22.546 ( 0.753 0.431 -3.693) 3.793 22.827 ( -0.186 -0.109 0.235) 0.319 24.411 ( -1.443 -0.840 1.764) 2.429 24.516 ( 1.424 0.785 -1.302) 2.083 24.754 ( -0.209 -0.074 4.615) 4.621 25.595 ( -7.578 -4.342 -9.259) 12.728 25.983 ( -0.146 -0.233 -6.829) 6.835 26.239 ( 2.702 1.694 -6.671) 7.395 26.950 ( -0.786 -0.507 -0.193) 0.955 27.159 ( -0.842 -0.378 3.618) 3.734 27.353 ( -2.213 -1.414 -2.347) 3.522 27.456 ( 3.331 1.889 2.061) 4.349 27.576 ( 2.083 1.354 -0.114) 2.487 28.064 ( 0.543 0.101 -3.497) 3.541 28.314 ( -2.921 -1.381 -1.821) 3.709 28.425 ( -0.524 -0.449 -1.652) 1.791 29.059 ( -0.831 -0.492 -2.069) 2.283 29.488 ( -3.718 -2.077 -1.305) 4.454 29.565 ( -2.817 -1.697 -2.337) 4.035 30.499 ( 7.593 4.390 5.546) 10.377 30.800 ( 1.099 0.649 -3.309) 3.547 31.287 ( -0.789 -0.323 2.389) 2.537 31.375 ( 1.388 0.682 5.413) 5.629 31.616 ( -1.023 -0.938 -1.319) 1.915 31.779 ( 1.801 1.533 -0.590) 2.437 32.086 ( 0.492 0.041 -6.273) 6.292 32.448 ( -1.594 -0.808 -5.272) 5.566 32.732 ( 3.414 1.900 -1.076) 4.053 32.817 ( -1.520 -0.846 -6.036) 6.281 ======================= Grid point 261 (52/64) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.917 ( 0.000 0.000 12.558) 12.558 4.033 ( -0.000 0.000 9.352) 9.352 4.310 ( 0.000 0.000 13.598) 13.598 4.420 ( 0.000 0.000 -0.630) 0.630 4.567 ( 0.000 0.000 6.619) 6.619 4.647 ( -0.000 0.000 1.362) 1.362 4.818 ( 0.000 0.000 4.648) 4.648 4.868 ( 0.000 -0.000 11.723) 11.723 5.003 ( 0.000 0.000 6.244) 6.244 5.161 ( 0.000 0.000 0.682) 0.682 5.227 ( 0.000 -0.000 -3.391) 3.391 5.319 ( 0.000 0.000 2.620) 2.620 5.473 ( 0.000 -0.000 -4.604) 4.604 5.538 ( -0.000 0.000 -2.439) 2.439 5.637 ( 0.000 -0.000 -6.809) 6.809 5.935 ( 0.000 0.000 -4.977) 4.977 6.036 ( -0.000 0.000 1.285) 1.285 6.214 ( 0.000 0.000 -4.603) 4.603 6.382 ( 0.000 -0.000 3.245) 3.245 6.530 ( 0.000 0.000 -5.626) 5.626 6.774 ( 0.000 0.000 -2.987) 2.987 6.894 ( 0.000 0.000 8.954) 8.954 7.429 ( 0.000 0.000 11.366) 11.366 7.513 ( 0.000 0.000 7.921) 7.921 7.618 ( 0.000 -0.000 6.304) 6.304 7.811 ( 0.000 0.000 6.754) 6.754 8.137 ( 0.000 0.000 8.415) 8.415 18.945 ( 0.000 0.000 -2.464) 2.464 18.989 ( 0.000 0.000 -0.335) 0.335 20.705 ( 0.000 0.000 1.262) 1.262 20.826 ( 0.000 0.000 5.357) 5.357 20.953 ( 0.000 0.000 -0.608) 0.608 21.759 ( 0.000 0.000 -13.437) 13.437 22.508 ( 0.000 0.000 -4.575) 4.575 22.556 ( 0.000 0.000 -3.168) 3.168 22.825 ( 0.000 0.000 -0.251) 0.251 24.392 ( 0.000 -0.000 2.473) 2.473 24.536 ( 0.000 0.000 -1.301) 1.301 24.750 ( 0.000 0.000 3.957) 3.957 25.497 ( 0.000 0.000 -9.551) 9.551 25.979 ( 0.000 -0.000 -6.728) 6.728 26.276 ( -0.000 0.000 -6.472) 6.472 26.943 ( 0.000 -0.000 0.043) 0.043 27.150 ( 0.000 0.000 3.747) 3.747 27.320 ( 0.000 -0.000 -3.318) 3.318 27.501 ( 0.000 0.000 2.011) 2.011 27.607 ( 0.000 0.000 0.576) 0.576 28.056 ( 0.000 0.000 -1.598) 1.598 28.284 ( 0.000 -0.000 -2.939) 2.939 28.417 ( 0.000 0.000 -2.564) 2.564 29.049 ( 0.000 0.000 -2.632) 2.632 29.441 ( 0.000 -0.000 -1.528) 1.528 29.527 ( 0.000 0.000 -2.425) 2.425 30.606 ( 0.000 0.000 4.855) 4.855 30.807 ( 0.000 -0.000 0.247) 0.247 31.278 ( 0.000 0.000 0.750) 0.750 31.393 ( 0.000 0.000 5.529) 5.529 31.598 ( 0.000 0.000 -1.266) 1.266 31.799 ( 0.000 0.000 0.168) 0.168 32.104 ( 0.000 0.000 -7.880) 7.880 32.429 ( 0.000 0.000 -6.309) 6.309 32.764 ( 0.000 -0.000 -2.808) 2.808 32.803 ( 0.000 0.000 -3.504) 3.504 ======================= Grid point 266 (53/64) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.965 ( -2.818 -5.315 15.345) 16.482 4.220 ( -2.033 -2.085 15.932) 16.196 4.331 ( -5.167 -9.277 1.316) 10.700 4.485 ( -1.002 -1.957 4.924) 5.393 4.592 ( -0.753 -1.010 3.874) 4.074 4.682 ( 2.054 -1.552 3.106) 4.035 4.729 ( -0.425 0.935 4.532) 4.647 4.827 ( -1.254 1.898 5.874) 6.299 5.025 ( 0.911 0.712 8.029) 8.112 5.138 ( 1.421 3.477 0.579) 3.801 5.218 ( 0.565 -2.361 1.788) 3.015 5.396 ( -1.397 -0.622 2.400) 2.846 5.451 ( 1.085 1.384 -3.005) 3.482 5.519 ( -0.443 -0.043 -2.001) 2.050 5.653 ( -0.791 -0.444 -10.598) 10.636 5.881 ( 2.662 3.801 -6.688) 8.140 5.909 ( 3.670 5.004 2.018) 6.525 6.171 ( -0.252 1.155 -2.923) 3.152 6.330 ( 3.641 6.684 -1.587) 7.775 6.534 ( -0.375 -2.698 0.085) 2.725 6.732 ( 0.896 2.691 -3.262) 4.323 7.010 ( -3.813 -6.503 8.753) 11.552 7.423 ( 1.975 2.825 8.907) 9.551 7.476 ( -0.199 0.204 11.677) 11.680 7.650 ( -1.554 -2.899 4.434) 5.521 7.854 ( -0.924 -1.458 6.533) 6.757 8.094 ( 1.459 2.497 7.670) 8.197 18.964 ( -0.495 -0.849 -1.509) 1.801 18.988 ( -0.133 -0.240 -0.258) 0.377 20.699 ( 1.454 1.648 1.215) 2.511 20.732 ( 1.351 3.436 4.554) 5.863 20.919 ( 1.432 2.245 -3.568) 4.452 21.828 ( -2.088 -3.608 -11.851) 12.563 22.511 ( 0.057 0.091 -4.409) 4.410 22.539 ( 0.418 0.729 -3.939) 4.027 22.829 ( -0.145 -0.248 0.371) 0.469 24.417 ( -1.104 -1.913 1.247) 2.536 24.512 ( 1.119 2.000 -1.439) 2.706 24.754 ( -0.147 -0.319 5.288) 5.300 25.637 ( -5.572 -9.708 -8.942) 14.327 26.011 ( 0.966 1.961 -7.037) 7.369 26.202 ( 1.096 1.640 -6.770) 7.051 26.966 ( -0.297 -0.437 -0.144) 0.548 27.158 ( -0.848 -1.619 3.345) 3.812 27.369 ( -1.246 -1.955 -1.465) 2.742 27.430 ( 1.806 3.165 1.573) 3.969 27.566 ( 1.662 2.666 -0.233) 3.151 28.052 ( 0.208 0.608 -4.370) 4.417 28.340 ( -1.410 -2.841 -1.377) 3.458 28.430 ( -0.505 -0.652 -1.215) 1.469 29.063 ( -0.734 -1.256 -1.798) 2.313 29.516 ( -2.470 -4.403 -1.435) 5.248 29.579 ( -2.207 -3.695 -2.053) 4.768 30.451 ( 5.195 8.988 5.618) 11.804 30.794 ( 1.073 1.837 -4.670) 5.131 31.290 ( -0.529 -1.127 2.628) 2.908 31.363 ( 0.690 1.396 5.855) 6.059 31.620 ( -1.035 -1.307 -1.566) 2.288 31.771 ( 2.424 3.521 -0.800) 4.349 32.089 ( -0.483 -0.521 -5.367) 5.414 32.451 ( -1.390 -2.564 -4.914) 5.715 32.711 ( 2.679 4.727 -1.181) 5.560 32.826 ( -0.979 -1.725 -6.290) 6.595 ======================= Grid point 267 (54/64) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.929 ( 0.678 1.512 12.586) 12.694 4.076 ( -6.756 -2.284 8.162) 10.838 4.242 ( 2.378 -7.583 9.764) 12.589 4.440 ( -1.676 0.637 7.505) 7.717 4.562 ( -0.377 -0.694 3.958) 4.036 4.659 ( -0.565 -4.541 4.347) 6.311 4.769 ( 1.588 2.718 5.362) 6.218 4.861 ( 1.827 1.105 3.266) 3.902 5.037 ( -0.699 1.957 9.113) 9.347 5.139 ( -0.694 -2.655 3.170) 4.192 5.242 ( 1.119 1.222 -0.754) 1.820 5.341 ( -2.367 -0.586 -0.552) 2.500 5.468 ( 0.181 -0.743 -4.091) 4.162 5.511 ( 0.611 -0.738 -3.920) 4.035 5.670 ( -0.160 3.132 -7.467) 8.099 5.957 ( 0.073 4.357 -1.859) 4.737 6.043 ( 3.286 3.685 -1.085) 5.055 6.179 ( 1.904 -0.883 -5.569) 5.951 6.388 ( -2.166 0.968 3.698) 4.394 6.544 ( 1.769 0.426 -4.334) 4.701 6.729 ( 0.317 -3.117 -1.109) 3.323 6.919 ( -1.778 -0.410 6.299) 6.558 7.415 ( -0.381 -2.473 12.280) 12.532 7.521 ( 1.147 3.035 7.687) 8.344 7.616 ( -0.471 -1.268 6.403) 6.544 7.831 ( -0.984 0.633 5.986) 6.099 8.128 ( 0.743 0.154 8.719) 8.752 18.950 ( -0.412 -0.075 -2.320) 2.358 18.984 ( 0.111 -0.479 -0.499) 0.700 20.732 ( -0.675 2.554 0.692) 2.731 20.806 ( 2.726 1.979 6.218) 7.071 20.942 ( 0.257 -1.078 -0.806) 1.370 21.763 ( -1.245 -1.627 -13.522) 13.676 22.514 ( -0.140 0.518 -4.462) 4.494 22.550 ( 0.374 -0.094 -3.360) 3.382 22.825 ( -0.043 -0.131 -0.271) 0.304 24.384 ( -0.315 -1.381 2.179) 2.599 24.552 ( 0.253 2.254 -1.688) 2.828 24.743 ( -0.040 -0.964 4.739) 4.836 25.479 ( -1.893 -5.259 -9.263) 10.819 26.038 ( -1.949 4.741 -6.969) 8.651 26.232 ( 2.342 -2.389 -6.492) 7.304 26.972 ( -0.767 2.455 0.482) 2.617 27.133 ( 0.385 -1.824 2.992) 3.526 27.314 ( -0.895 -2.094 -3.368) 4.066 27.493 ( 1.219 1.351 2.261) 2.903 27.622 ( 0.673 2.787 0.961) 3.024 28.020 ( -0.173 -3.864 -2.140) 4.421 28.321 ( -0.932 2.087 -2.794) 3.610 28.412 ( -0.221 -0.953 -2.374) 2.568 29.040 ( -0.099 -1.193 -2.768) 3.016 29.443 ( -1.297 -1.989 -2.177) 3.221 29.516 ( -0.592 -2.259 -1.722) 2.902 30.618 ( 2.779 6.205 4.694) 8.262 30.812 ( -0.344 -0.015 0.734) 0.811 31.272 ( -0.085 -0.893 -0.442) 1.000 31.383 ( 0.606 -0.016 6.634) 6.661 31.590 ( -0.361 -1.111 -1.680) 2.046 31.825 ( -0.123 2.282 0.685) 2.385 32.107 ( 0.613 1.804 -8.174) 8.393 32.409 ( 0.039 -2.432 -6.320) 6.772 32.770 ( -0.121 0.538 -3.313) 3.359 32.803 ( 0.251 0.404 -3.029) 3.066 ======================= Grid point 268 (55/64) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.921 ( -1.575 0.476 12.605) 12.712 4.101 ( 6.041 5.489 8.362) 11.685 4.222 ( 4.435 -6.743 8.867) 11.990 4.446 ( 0.614 1.569 7.474) 7.662 4.572 ( 1.210 -0.327 8.305) 8.399 4.632 ( 1.846 -0.750 -0.296) 2.014 4.778 ( -1.822 -0.759 6.681) 6.967 4.871 ( -0.931 -1.202 3.478) 3.796 5.043 ( -1.537 1.683 9.008) 9.292 5.131 ( 2.808 -0.757 2.737) 3.994 5.229 ( -2.750 0.287 -0.840) 2.890 5.349 ( 2.263 1.246 -0.840) 2.716 5.462 ( 0.006 -0.240 -5.178) 5.184 5.520 ( 1.094 -1.209 -1.895) 2.500 5.675 ( -2.205 1.513 -7.725) 8.175 5.944 ( -4.474 2.425 -2.928) 5.871 6.050 ( -5.608 -1.231 -1.467) 5.926 6.172 ( 0.890 -1.609 -2.535) 3.131 6.435 ( 3.804 2.796 0.685) 4.770 6.490 ( -5.375 -1.891 -2.808) 6.352 6.741 ( 2.977 -2.011 -1.128) 3.765 6.921 ( 1.305 1.251 5.876) 6.148 7.411 ( 2.027 -0.778 12.388) 12.577 7.523 ( -2.958 0.416 7.487) 8.061 7.614 ( 1.250 -0.176 6.525) 6.646 7.832 ( 0.014 1.139 6.013) 6.120 8.128 ( -0.517 -0.563 8.714) 8.748 18.950 ( 0.275 0.319 -2.320) 2.358 18.984 ( 0.355 -0.335 -0.499) 0.698 20.728 ( -2.098 1.762 1.155) 2.973 20.813 ( -2.778 -1.347 5.716) 6.496 20.938 ( 0.723 -0.682 -0.758) 1.250 21.763 ( 2.037 0.261 -13.529) 13.684 22.514 ( -0.383 0.381 -4.414) 4.447 22.550 ( -0.103 -0.371 -3.409) 3.431 22.825 ( 0.136 -0.029 -0.270) 0.304 24.384 ( 1.362 -0.423 2.056) 2.503 24.552 ( -2.055 0.901 -1.511) 2.705 24.743 ( 0.820 -0.433 4.685) 4.776 25.479 ( 5.483 -0.983 -9.243) 10.791 26.040 ( -3.034 4.068 -7.047) 8.684 26.230 ( 0.804 -3.232 -6.438) 7.249 26.973 ( -1.708 1.887 0.362) 2.571 27.131 ( 1.315 -1.221 3.198) 3.667 27.316 ( 2.357 -0.312 -3.439) 4.180 27.493 ( -1.759 -0.395 2.206) 2.849 27.621 ( -2.853 0.858 1.003) 3.144 28.023 ( 3.601 -1.868 -2.158) 4.595 28.317 ( -1.552 1.932 -2.720) 3.680 28.414 ( 1.017 -0.299 -2.430) 2.651 29.040 ( 1.091 -0.515 -2.772) 3.023 29.442 ( 2.318 0.142 -2.192) 3.194 29.517 ( 2.306 -0.630 -1.699) 2.933 30.618 ( -6.767 0.697 4.669) 8.251 30.812 ( 0.174 0.295 0.738) 0.813 31.271 ( 0.722 -0.338 -0.257) 0.838 31.384 ( -0.207 -0.559 6.468) 6.496 31.593 ( 1.373 -0.350 -1.734) 2.239 31.821 ( -2.262 1.391 0.691) 2.744 32.111 ( -1.678 0.299 -8.163) 8.340 32.407 ( 2.007 -1.216 -6.265) 6.690 32.771 ( -0.298 0.342 -3.427) 3.457 32.802 ( -0.557 0.004 -2.937) 2.990 ======================= Grid point 273 (56/64) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.000 ( 0.000 -0.000 11.281) 11.281 4.013 ( -0.000 0.000 6.369) 6.369 4.141 ( 0.000 -0.000 10.516) 10.516 4.457 ( -0.000 -0.000 12.433) 12.433 4.539 ( -0.000 0.000 9.612) 9.612 4.602 ( -0.000 -0.000 -2.451) 2.451 4.817 ( -0.000 -0.000 6.434) 6.434 4.871 ( 0.000 -0.000 0.679) 0.679 5.040 ( -0.000 0.000 4.211) 4.211 5.119 ( -0.000 0.000 10.540) 10.540 5.251 ( -0.000 -0.000 -4.625) 4.625 5.330 ( 0.000 -0.000 1.200) 1.200 5.470 ( -0.000 -0.000 -5.057) 5.057 5.497 ( -0.000 -0.000 -4.181) 4.181 5.706 ( -0.000 -0.000 -6.390) 6.390 6.078 ( 0.000 0.000 -4.708) 4.708 6.078 ( -0.000 -0.000 -4.339) 4.339 6.108 ( -0.000 -0.000 0.565) 0.565 6.386 ( 0.000 -0.000 -0.015) 0.015 6.622 ( 0.000 0.000 2.350) 2.350 6.625 ( -0.000 -0.000 -2.023) 2.023 6.922 ( -0.000 -0.000 3.051) 3.051 7.384 ( -0.000 -0.000 13.163) 13.163 7.567 ( 0.000 0.000 6.035) 6.035 7.589 ( -0.000 -0.000 8.350) 8.350 7.843 ( -0.000 -0.000 5.079) 5.079 8.127 ( -0.000 -0.000 9.418) 9.418 18.951 ( -0.000 -0.000 -2.476) 2.476 18.977 ( -0.000 -0.000 -0.698) 0.698 20.769 ( -0.000 -0.000 -0.314) 0.314 20.837 ( -0.000 -0.000 8.456) 8.456 20.912 ( -0.000 -0.000 -0.305) 0.305 21.746 ( -0.000 -0.000 -14.544) 14.544 22.523 ( 0.000 0.000 -4.256) 4.256 22.546 ( -0.000 -0.000 -3.379) 3.379 22.823 ( -0.000 -0.000 -0.611) 0.611 24.367 ( 0.000 -0.000 2.042) 2.042 24.583 ( -0.000 -0.000 -2.608) 2.608 24.727 ( -0.000 -0.000 5.989) 5.989 25.418 ( -0.000 -0.000 -9.169) 9.169 26.134 ( 0.000 -0.000 -8.072) 8.072 26.163 ( -0.000 0.000 -5.477) 5.477 27.014 ( 0.000 -0.000 2.446) 2.446 27.105 ( -0.000 0.000 0.768) 0.768 27.285 ( 0.000 -0.000 -3.349) 3.349 27.507 ( -0.000 -0.000 2.055) 2.055 27.663 ( -0.000 -0.000 2.034) 2.034 27.963 ( 0.000 0.000 -2.338) 2.338 28.372 ( 0.000 -0.000 -0.904) 0.904 28.380 ( -0.000 0.000 -4.642) 4.642 29.024 ( -0.000 -0.000 -3.191) 3.191 29.419 ( -0.000 -0.000 -3.283) 3.283 29.490 ( -0.000 0.000 -0.734) 0.734 30.708 ( -0.000 -0.000 1.929) 1.929 30.797 ( 0.000 -0.000 5.649) 5.649 31.262 ( -0.000 -0.000 -2.740) 2.740 31.380 ( -0.000 -0.000 7.528) 7.528 31.577 ( -0.000 -0.000 -1.888) 1.888 31.854 ( -0.000 -0.000 1.692) 1.692 32.132 ( -0.000 -0.000 -9.377) 9.377 32.377 ( -0.000 -0.000 -6.899) 6.899 32.765 ( 0.000 -0.000 -5.437) 5.437 32.818 ( -0.000 -0.000 -0.511) 0.511 ======================= Grid point 301 (57/64) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.507 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 -0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.542 ( -0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 -0.000) 0.000 4.721 ( -0.000 0.000 0.000) 0.000 4.721 ( -0.000 0.000 0.000) 0.000 4.723 ( -0.000 0.000 0.000) 0.000 5.063 ( -0.000 0.000 0.000) 0.000 5.063 ( -0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.456 ( 0.000 0.000 0.000) 0.000 5.456 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 -0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.651 ( 0.000 0.000 0.000) 0.000 5.832 ( -0.000 0.000 0.000) 0.000 6.106 ( 0.000 0.000 0.000) 0.000 6.106 ( 0.000 -0.000 0.000) 0.000 6.576 ( 0.000 0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 7.362 ( 0.000 0.000 0.000) 0.000 7.362 ( 0.000 0.000 0.000) 0.000 7.542 ( -0.000 0.000 0.000) 0.000 7.901 ( 0.000 0.000 0.000) 0.000 7.976 ( 0.000 0.000 0.000) 0.000 7.976 ( 0.000 -0.000 0.000) 0.000 18.993 ( 0.000 0.000 0.000) 0.000 18.993 ( 0.000 0.000 0.000) 0.000 20.677 ( 0.000 0.000 0.000) 0.000 20.677 ( 0.000 0.000 0.000) 0.000 20.771 ( 0.000 0.000 0.000) 0.000 21.806 ( 0.000 -0.000 0.000) 0.000 22.472 ( 0.000 0.000 0.000) 0.000 22.472 ( 0.000 0.000 0.000) 0.000 22.841 ( 0.000 0.000 0.000) 0.000 24.451 ( 0.000 0.000 0.000) 0.000 24.451 ( 0.000 0.000 0.000) 0.000 24.852 ( 0.000 0.000 0.000) 0.000 25.905 ( 0.000 0.000 0.000) 0.000 25.905 ( 0.000 0.000 0.000) 0.000 25.993 ( 0.000 -0.000 0.000) 0.000 27.111 ( 0.000 0.000 0.000) 0.000 27.209 ( 0.000 0.000 0.000) 0.000 27.209 ( 0.000 0.000 0.000) 0.000 27.488 ( 0.000 0.000 0.000) 0.000 27.488 ( 0.000 0.000 0.000) 0.000 27.889 ( 0.000 0.000 0.000) 0.000 28.449 ( 0.000 0.000 0.000) 0.000 28.449 ( 0.000 0.000 0.000) 0.000 29.102 ( 0.000 0.000 0.000) 0.000 29.666 ( 0.000 0.000 0.000) 0.000 29.666 ( 0.000 0.000 0.000) 0.000 30.233 ( 0.000 0.000 -0.000) 0.000 30.618 ( -0.000 0.000 0.000) 0.000 31.374 ( 0.000 0.000 0.000) 0.000 31.374 ( -0.000 0.000 0.000) 0.000 31.627 ( 0.000 -0.000 0.000) 0.000 31.627 ( 0.000 0.000 0.000) 0.000 32.205 ( 0.000 0.000 0.000) 0.000 32.483 ( 0.000 0.000 0.000) 0.000 32.483 ( 0.000 0.000 0.000) 0.000 32.800 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 303 (58/64) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.321 ( -11.041 -6.393 0.000) 12.759 4.432 ( -6.373 -3.331 -0.000) 7.190 4.490 ( -3.813 -2.170 0.000) 4.387 4.505 ( 0.354 -0.559 0.000) 0.662 4.640 ( -2.505 -1.244 0.000) 2.797 4.689 ( -0.195 0.684 0.000) 0.711 4.744 ( 1.728 0.581 0.000) 1.823 4.992 ( 10.695 6.512 -0.000) 12.521 5.019 ( -2.042 -2.718 0.000) 3.400 5.093 ( 1.404 1.843 -0.000) 2.317 5.252 ( 2.460 1.743 0.000) 3.015 5.433 ( -6.182 -3.688 0.000) 7.199 5.452 ( -0.010 -0.358 0.000) 0.359 5.494 ( 2.632 1.672 -0.000) 3.118 5.506 ( -2.171 -1.573 -0.000) 2.681 5.709 ( 3.110 2.216 0.000) 3.819 5.871 ( 3.362 1.941 0.000) 3.882 6.111 ( 0.456 -0.210 0.000) 0.503 6.190 ( 6.069 3.891 0.000) 7.210 6.601 ( -2.827 -1.626 0.000) 3.261 6.637 ( 4.098 2.331 0.000) 4.715 7.236 ( -7.681 -4.453 0.000) 8.879 7.425 ( 4.409 2.566 0.000) 5.101 7.612 ( 3.402 1.958 -0.000) 3.925 7.753 ( -7.069 -4.061 0.000) 8.152 7.953 ( -1.719 -1.018 0.000) 1.998 8.098 ( 5.112 2.961 0.000) 5.907 18.974 ( -1.399 -0.809 0.000) 1.617 18.992 ( -0.133 -0.075 0.000) 0.152 20.686 ( 0.707 0.413 0.000) 0.819 20.726 ( 3.853 2.220 0.000) 4.447 20.810 ( 2.876 1.660 0.000) 3.321 21.769 ( -2.970 -1.715 0.000) 3.430 22.469 ( -0.242 -0.148 0.000) 0.284 22.484 ( 0.925 0.543 0.000) 1.072 22.839 ( -0.205 -0.119 0.000) 0.237 24.444 ( -0.540 -0.249 0.000) 0.595 24.467 ( 1.326 0.698 0.000) 1.498 24.839 ( -0.943 -0.540 0.000) 1.086 25.728 ( -10.177 -5.871 0.000) 11.749 25.911 ( 0.312 0.157 0.000) 0.349 26.083 ( 3.993 2.326 0.000) 4.621 27.002 ( -4.012 -2.311 0.000) 4.630 27.207 ( -0.198 -0.133 0.000) 0.239 27.356 ( 6.804 3.939 0.000) 7.861 27.424 ( -4.279 -2.490 0.000) 4.951 27.513 ( 1.906 1.127 0.000) 2.214 27.946 ( 3.671 2.107 0.000) 4.233 28.400 ( -3.730 -2.122 0.000) 4.291 28.437 ( -0.898 -0.544 0.000) 1.050 29.080 ( -1.609 -0.930 0.000) 1.859 29.588 ( -5.000 -2.856 0.000) 5.758 29.624 ( -3.160 -1.858 0.000) 3.666 30.360 ( 8.617 4.980 -0.000) 9.952 30.659 ( 3.114 1.798 0.000) 3.596 31.356 ( -1.387 -0.800 0.000) 1.601 31.397 ( 1.711 0.987 0.000) 1.975 31.619 ( -0.664 -0.453 0.000) 0.804 31.678 ( 3.689 2.206 0.000) 4.298 32.105 ( -5.344 -3.101 0.000) 6.179 32.454 ( -2.151 -1.228 0.000) 2.477 32.594 ( 6.393 3.683 0.000) 7.378 32.787 ( -1.024 -0.590 0.000) 1.182 ======================= Grid point 305 (59/64) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.106 ( -6.084 -3.537 0.000) 7.038 4.268 ( -5.849 -3.216 -0.000) 6.675 4.387 ( -3.969 -2.300 0.000) 4.587 4.517 ( 1.703 -0.705 0.000) 1.843 4.580 ( -2.304 -0.989 0.000) 2.508 4.705 ( -1.564 2.740 0.000) 3.155 4.787 ( 2.192 0.354 0.000) 2.221 4.981 ( 2.279 -2.834 0.000) 3.637 5.131 ( 0.951 0.733 0.000) 1.201 5.163 ( 0.240 3.163 -0.000) 3.172 5.258 ( -3.394 1.015 0.000) 3.543 5.327 ( 0.712 -2.299 0.000) 2.406 5.450 ( -1.723 -1.720 -0.000) 2.435 5.451 ( 0.492 -0.945 0.000) 1.066 5.559 ( 2.188 1.391 0.000) 2.592 5.796 ( 2.723 3.430 0.000) 4.380 5.999 ( 6.722 3.815 -0.000) 7.729 6.110 ( 0.266 -1.443 0.000) 1.467 6.358 ( 5.942 4.526 0.000) 7.469 6.519 ( -4.067 -2.263 0.000) 4.654 6.722 ( 2.427 0.995 0.000) 2.623 7.060 ( -5.684 -3.356 0.000) 6.601 7.536 ( 3.993 2.381 0.000) 4.649 7.609 ( -4.429 -2.413 0.000) 5.043 7.668 ( 1.104 0.594 0.000) 1.254 7.906 ( -1.761 -1.120 0.000) 2.087 8.192 ( 2.533 1.484 0.000) 2.936 18.938 ( -1.304 -0.757 0.000) 1.508 18.988 ( -0.141 -0.076 0.000) 0.160 20.705 ( 0.664 0.396 0.000) 0.773 20.844 ( 5.142 2.953 -0.000) 5.929 20.886 ( 2.788 1.609 0.000) 3.219 21.674 ( -4.287 -2.471 0.000) 4.948 22.464 ( -0.105 -0.086 0.000) 0.136 22.511 ( 1.048 0.635 0.000) 1.226 22.830 ( -0.486 -0.284 0.000) 0.563 24.428 ( -0.815 -0.296 0.000) 0.867 24.505 ( 1.597 0.698 0.000) 1.743 24.816 ( -0.819 -0.421 0.000) 0.921 25.492 ( -7.930 -4.581 0.000) 9.158 25.913 ( -0.110 -0.124 0.000) 0.166 26.170 ( 2.928 1.775 0.000) 3.424 26.948 ( -0.802 -0.448 0.000) 0.919 27.199 ( -0.363 -0.277 0.000) 0.457 27.324 ( -3.255 -1.928 0.000) 3.782 27.483 ( 3.360 1.967 0.000) 3.893 27.572 ( 2.568 1.588 0.000) 3.020 28.020 ( 1.872 0.915 0.000) 2.083 28.299 ( -3.730 -1.937 0.000) 4.203 28.411 ( -1.015 -0.690 0.000) 1.227 29.040 ( -1.349 -0.785 0.000) 1.561 29.475 ( -3.852 -2.134 0.000) 4.404 29.541 ( -2.878 -1.764 0.000) 3.375 30.568 ( 7.149 4.163 -0.000) 8.272 30.748 ( 3.576 2.066 0.000) 4.130 31.314 ( -1.862 -1.074 0.000) 2.149 31.442 ( 1.590 0.916 0.000) 1.835 31.594 ( -1.039 -0.862 0.000) 1.350 31.766 ( 2.439 1.809 0.000) 3.036 32.021 ( -1.005 -0.789 0.000) 1.278 32.396 ( -2.185 -1.194 0.000) 2.490 32.721 ( 2.848 1.593 0.000) 3.263 32.759 ( -0.407 -0.202 0.000) 0.455 ======================= Grid point 307 (60/64) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.032 ( 0.000 0.000 0.000) 0.000 4.193 ( 0.000 0.000 0.000) 0.000 4.332 ( 0.000 0.000 0.000) 0.000 4.536 ( 0.000 -0.000 -0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 4.814 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 -0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.146 ( 0.000 0.000 -0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 5.355 ( 0.000 0.000 -0.000) 0.000 5.419 ( 0.000 0.000 -0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 -0.000 0.000) 0.000 5.848 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 -0.000 0.000) 0.000 6.116 ( 0.000 0.000 -0.000) 0.000 6.441 ( 0.000 0.000 0.000) 0.000 6.446 ( 0.000 0.000 -0.000) 0.000 6.746 ( 0.000 0.000 0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 7.554 ( 0.000 0.000 -0.000) 0.000 7.592 ( 0.000 -0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 7.881 ( 0.000 0.000 0.000) 0.000 8.222 ( 0.000 0.000 0.000) 0.000 18.921 ( 0.000 0.000 0.000) 0.000 18.986 ( 0.000 0.000 0.000) 0.000 20.714 ( 0.000 0.000 0.000) 0.000 20.920 ( 0.000 0.000 -0.000) 0.000 20.923 ( 0.000 0.000 0.000) 0.000 21.609 ( 0.000 0.000 0.000) 0.000 22.463 ( 0.000 -0.000 0.000) 0.000 22.526 ( 0.000 0.000 0.000) 0.000 22.822 ( 0.000 0.000 0.000) 0.000 24.417 ( 0.000 -0.000 0.000) 0.000 24.526 ( 0.000 0.000 0.000) 0.000 24.806 ( 0.000 0.000 0.000) 0.000 25.389 ( 0.000 0.000 0.000) 0.000 25.910 ( 0.000 -0.000 0.000) 0.000 26.210 ( 0.000 0.000 0.000) 0.000 26.943 ( 0.000 0.000 0.000) 0.000 27.193 ( 0.000 0.000 0.000) 0.000 27.282 ( 0.000 0.000 0.000) 0.000 27.522 ( 0.000 0.000 0.000) 0.000 27.611 ( 0.000 0.000 0.000) 0.000 28.033 ( 0.000 0.000 0.000) 0.000 28.256 ( 0.000 -0.000 0.000) 0.000 28.396 ( 0.000 0.000 0.000) 0.000 29.023 ( 0.000 0.000 0.000) 0.000 29.424 ( 0.000 -0.000 0.000) 0.000 29.504 ( 0.000 0.000 0.000) 0.000 30.662 ( 0.000 0.000 -0.000) 0.000 30.798 ( 0.000 0.000 0.000) 0.000 31.286 ( 0.000 0.000 0.000) 0.000 31.463 ( 0.000 0.000 0.000) 0.000 31.577 ( 0.000 0.000 0.000) 0.000 31.794 ( 0.000 0.000 0.000) 0.000 32.020 ( 0.000 0.000 0.000) 0.000 32.368 ( 0.000 0.000 0.000) 0.000 32.722 ( 0.000 -0.000 0.000) 0.000 32.784 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 317 (61/64) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.157 ( -4.116 -7.082 0.000) 8.192 4.302 ( -4.082 -7.421 -0.000) 8.470 4.411 ( -2.822 -4.905 -0.000) 5.659 4.514 ( -0.368 1.953 0.000) 1.987 4.592 ( -1.162 -2.627 0.000) 2.872 4.731 ( 4.840 1.365 -0.000) 5.028 4.767 ( -0.110 1.281 0.000) 1.286 4.916 ( -5.912 -3.565 0.000) 6.903 5.152 ( 5.681 5.627 -0.000) 7.996 5.167 ( 0.767 2.280 0.000) 2.405 5.276 ( 2.843 0.046 0.000) 2.844 5.321 ( -4.591 -4.228 -0.000) 6.241 5.451 ( -1.147 0.439 0.000) 1.228 5.470 ( -1.769 -1.894 0.000) 2.592 5.537 ( 1.453 2.106 -0.000) 2.559 5.778 ( 3.838 3.966 0.000) 5.520 5.952 ( 3.212 5.627 0.000) 6.479 6.123 ( -1.120 0.641 0.000) 1.290 6.308 ( 5.081 6.909 0.000) 8.576 6.544 ( -2.054 -3.656 0.000) 4.194 6.701 ( 1.260 2.682 0.000) 2.963 7.102 ( -3.978 -6.782 0.000) 7.862 7.509 ( 2.691 4.550 0.000) 5.286 7.639 ( -3.095 -5.549 -0.000) 6.353 7.659 ( 0.985 1.762 0.000) 2.019 7.922 ( -1.046 -1.660 0.000) 1.962 8.171 ( 1.826 3.124 0.000) 3.618 18.949 ( -0.771 -1.328 0.000) 1.536 18.986 ( -0.214 -0.379 0.000) 0.435 20.709 ( 0.861 1.467 0.000) 1.701 20.802 ( 2.690 4.687 -0.000) 5.404 20.867 ( 1.888 3.270 0.000) 3.776 21.701 ( -2.543 -4.409 0.000) 5.090 22.467 ( 0.004 0.054 0.000) 0.055 22.502 ( 0.575 0.943 0.000) 1.105 22.833 ( -0.292 -0.501 0.000) 0.580 24.429 ( -0.526 -1.163 0.000) 1.276 24.499 ( 1.034 2.105 0.000) 2.345 24.821 ( -0.522 -0.969 0.000) 1.101 25.538 ( -5.784 -10.017 0.000) 11.567 25.938 ( 0.994 1.844 0.000) 2.095 26.133 ( 1.237 1.989 0.000) 2.343 26.963 ( -0.312 -0.569 0.000) 0.650 27.194 ( -0.657 -1.032 0.000) 1.223 27.344 ( -2.446 -4.159 0.000) 4.825 27.458 ( 2.550 4.372 0.000) 5.062 27.560 ( 1.938 3.202 0.000) 3.743 27.999 ( 0.939 1.817 0.000) 2.045 28.329 ( -1.938 -3.630 0.000) 4.115 28.420 ( -0.717 -1.088 0.000) 1.303 29.047 ( -1.124 -1.939 0.000) 2.241 29.501 ( -2.623 -4.699 0.000) 5.381 29.558 ( -2.167 -3.579 0.000) 4.184 30.522 ( 5.100 8.783 -0.000) 10.157 30.727 ( 2.472 4.279 0.000) 4.942 31.320 ( -1.416 -2.454 0.000) 2.833 31.434 ( 1.224 2.122 0.000) 2.450 31.594 ( -1.213 -1.746 0.000) 2.126 31.756 ( 2.759 4.264 0.000) 5.079 32.035 ( -1.399 -2.169 0.000) 2.581 32.403 ( -1.787 -3.190 0.000) 3.657 32.701 ( 2.847 4.984 0.000) 5.740 32.764 ( -0.772 -1.362 0.000) 1.566 ======================= Grid point 319 (62/64) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.059 ( -2.206 -0.378 0.000) 2.238 4.181 ( -1.526 -4.033 -0.000) 4.312 4.316 ( -1.134 -4.172 0.000) 4.324 4.550 ( 0.670 3.884 -0.000) 3.941 4.553 ( -0.693 -1.174 0.000) 1.363 4.758 ( -5.760 -0.987 -0.000) 5.844 4.778 ( 1.307 -0.985 0.000) 1.636 4.873 ( 7.543 -2.289 0.000) 7.883 5.138 ( -1.420 -2.376 -0.000) 2.768 5.208 ( -4.292 -0.494 0.000) 4.320 5.287 ( 4.916 0.720 -0.000) 4.969 5.322 ( -2.741 4.580 -0.000) 5.337 5.421 ( -1.130 -1.246 0.000) 1.682 5.436 ( 0.523 -0.469 -0.000) 0.702 5.583 ( 1.158 1.133 0.000) 1.620 5.893 ( 1.230 5.377 0.000) 5.516 6.081 ( 4.143 3.338 -0.000) 5.321 6.088 ( -0.936 -1.371 0.000) 1.660 6.453 ( -2.761 -3.703 0.000) 4.619 6.466 ( 2.526 5.758 -0.000) 6.287 6.714 ( 0.594 -2.242 0.000) 2.319 6.996 ( -1.736 -2.100 0.000) 2.725 7.554 ( -1.254 -2.269 0.000) 2.592 7.589 ( 1.525 2.242 0.000) 2.711 7.676 ( 0.003 0.116 0.000) 0.116 7.893 ( -0.843 0.013 0.000) 0.843 8.216 ( 0.824 0.654 0.000) 1.053 18.927 ( -0.591 -0.203 0.000) 0.625 18.979 ( 0.131 -0.651 0.000) 0.664 20.735 ( -0.375 2.136 0.000) 2.168 20.895 ( 2.740 1.548 -0.000) 3.147 20.924 ( 0.901 1.666 0.000) 1.893 21.611 ( -1.855 -2.926 0.000) 3.464 22.470 ( -0.188 0.627 0.000) 0.655 22.518 ( 0.560 -0.039 0.000) 0.561 22.822 ( -0.200 -0.432 0.000) 0.476 24.408 ( -0.105 -1.268 0.000) 1.272 24.536 ( 0.338 1.889 0.000) 1.919 24.806 ( -0.254 -0.459 0.000) 0.525 25.375 ( -2.098 -5.210 0.000) 5.616 25.966 ( -1.796 4.499 0.000) 4.844 26.166 ( 2.344 -2.245 0.000) 3.246 26.975 ( -0.654 3.083 0.000) 3.151 27.168 ( 0.351 -2.674 0.000) 2.697 27.276 ( -0.862 -2.151 0.000) 2.317 27.519 ( 0.907 1.170 0.000) 1.481 27.630 ( 0.811 3.585 0.000) 3.675 27.992 ( 0.343 -3.620 0.000) 3.636 28.293 ( -1.127 1.780 0.000) 2.107 28.393 ( -0.506 -1.183 0.000) 1.286 29.012 ( -0.221 -1.582 0.000) 1.598 29.420 ( -1.227 -2.746 0.000) 3.008 29.500 ( -0.757 -1.594 0.000) 1.765 30.671 ( 2.127 4.679 -0.000) 5.139 30.810 ( 1.152 3.399 0.000) 3.589 31.270 ( -0.468 -2.684 0.000) 2.725 31.470 ( 0.340 1.416 0.000) 1.457 31.555 ( -0.089 -2.224 0.000) 2.225 31.828 ( -0.014 3.287 0.000) 3.287 32.022 ( 0.171 0.756 0.000) 0.775 32.346 ( -0.231 -3.017 0.000) 3.026 32.724 ( -0.626 -0.945 0.000) 1.133 32.789 ( 0.972 2.235 0.000) 2.437 ======================= Grid point 321 (63/64) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.060 ( 1.446 1.717 0.000) 2.245 4.180 ( 4.189 -0.675 -0.000) 4.243 4.316 ( 4.196 -1.114 0.000) 4.341 4.551 ( 1.134 0.079 -0.000) 1.137 4.569 ( -2.951 0.890 0.000) 3.082 4.703 ( 0.104 3.168 0.000) 3.170 4.785 ( 0.799 -1.868 0.000) 2.032 4.919 ( 1.871 -6.407 -0.000) 6.674 5.145 ( 3.858 -0.448 -0.000) 3.884 5.172 ( -0.966 2.763 0.000) 2.927 5.291 ( -5.180 5.468 0.000) 7.532 5.321 ( 0.199 -3.053 0.000) 3.060 5.427 ( 2.162 0.138 -0.000) 2.166 5.452 ( 1.007 -0.486 0.000) 1.118 5.582 ( -1.659 -0.435 0.000) 1.715 5.873 ( -6.329 2.137 0.000) 6.680 6.082 ( -4.917 -1.962 0.000) 5.294 6.107 ( 2.586 -0.284 0.000) 2.601 6.451 ( 4.529 0.588 -0.000) 4.567 6.453 ( -6.941 0.953 0.000) 7.006 6.721 ( 1.853 -1.758 0.000) 2.555 6.997 ( 2.742 0.431 0.000) 2.775 7.553 ( 2.481 0.005 0.000) 2.481 7.589 ( -2.753 -0.172 0.000) 2.758 7.677 ( -0.075 0.035 0.000) 0.083 7.894 ( 0.485 0.706 0.000) 0.856 8.215 ( -0.994 -0.382 0.000) 1.065 18.927 ( 0.475 0.410 0.000) 0.627 18.979 ( 0.495 -0.438 0.000) 0.661 20.735 ( -1.671 1.394 0.000) 2.176 20.896 ( -2.699 -1.601 -0.000) 3.138 20.924 ( -1.892 0.053 0.000) 1.893 21.611 ( 3.458 0.145 0.000) 3.461 22.470 ( -0.431 0.474 0.000) 0.641 22.518 ( -0.267 -0.501 0.000) 0.568 22.822 ( 0.477 -0.044 0.000) 0.479 24.406 ( 1.046 -0.497 0.000) 1.158 24.538 ( -1.661 0.588 0.000) 1.762 24.805 ( 0.485 0.009 0.000) 0.485 25.375 ( 5.564 -0.789 0.000) 5.619 25.967 ( -2.957 3.813 0.000) 4.825 26.165 ( 0.712 -3.152 0.000) 3.232 26.975 ( -2.350 2.105 0.000) 3.154 27.168 ( 2.184 -1.653 0.000) 2.739 27.277 ( 2.325 -0.341 0.000) 2.350 27.519 ( -1.486 -0.193 0.000) 1.498 27.629 ( -3.580 1.119 0.000) 3.751 27.994 ( 3.099 -2.180 0.000) 3.789 28.291 ( -1.134 1.939 0.000) 2.246 28.394 ( 1.333 -0.169 0.000) 1.344 29.013 ( 1.485 -0.602 0.000) 1.603 29.419 ( 2.928 -0.288 0.000) 2.943 29.501 ( 1.831 -0.166 0.000) 1.838 30.671 ( -5.142 0.509 -0.000) 5.167 30.810 ( -3.521 0.702 0.000) 3.590 31.270 ( 2.558 -0.936 0.000) 2.724 31.470 ( -1.395 0.414 0.000) 1.455 31.557 ( 2.139 -1.113 0.000) 2.411 31.824 ( -3.120 1.775 0.000) 3.590 32.025 ( -0.576 0.167 0.000) 0.600 32.345 ( 2.681 -1.289 0.000) 2.974 32.724 ( 1.166 0.059 0.000) 1.167 32.789 ( -2.443 0.281 0.000) 2.460 ======================= Grid point 331 (64/64) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.070 ( -0.000 -0.000 0.000) 0.000 4.134 ( -0.000 -0.000 0.000) 0.000 4.254 ( -0.000 -0.000 0.000) 0.000 4.541 ( -0.000 -0.000 0.000) 0.000 4.637 ( -0.000 -0.000 0.000) 0.000 4.682 ( -0.000 0.000 0.000) 0.000 4.762 ( -0.000 -0.000 -0.000) 0.000 4.883 ( -0.000 -0.000 0.000) 0.000 5.091 ( -0.000 0.000 0.000) 0.000 5.200 ( -0.000 -0.000 0.000) 0.000 5.302 ( -0.000 -0.000 0.000) 0.000 5.403 ( -0.000 -0.000 -0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.407 ( -0.000 -0.000 0.000) 0.000 5.602 ( 0.000 -0.000 0.000) 0.000 6.002 ( 0.000 -0.000 0.000) 0.000 6.027 ( -0.000 -0.000 0.000) 0.000 6.119 ( -0.000 -0.000 0.000) 0.000 6.403 ( -0.000 -0.000 0.000) 0.000 6.575 ( 0.000 0.000 0.000) 0.000 6.645 ( -0.000 -0.000 0.000) 0.000 6.976 ( -0.000 -0.000 0.000) 0.000 7.529 ( -0.000 -0.000 0.000) 0.000 7.616 ( 0.000 -0.000 0.000) 0.000 7.675 ( -0.000 -0.000 0.000) 0.000 7.896 ( -0.000 -0.000 0.000) 0.000 8.221 ( -0.000 -0.000 0.000) 0.000 18.927 ( -0.000 -0.000 0.000) 0.000 18.970 ( -0.000 -0.000 0.000) 0.000 20.765 ( -0.000 -0.000 0.000) 0.000 20.909 ( -0.000 -0.000 0.000) 0.000 20.943 ( -0.000 -0.000 0.000) 0.000 21.576 ( -0.000 -0.000 0.000) 0.000 22.481 ( 0.000 -0.000 0.000) 0.000 22.514 ( -0.000 -0.000 0.000) 0.000 22.816 ( -0.000 -0.000 0.000) 0.000 24.392 ( 0.000 -0.000 0.000) 0.000 24.560 ( -0.000 -0.000 0.000) 0.000 24.800 ( -0.000 -0.000 0.000) 0.000 25.315 ( -0.000 -0.000 0.000) 0.000 26.050 ( 0.000 -0.000 0.000) 0.000 26.108 ( -0.000 0.000 0.000) 0.000 27.038 ( -0.000 -0.000 0.000) 0.000 27.112 ( 0.000 0.000 0.000) 0.000 27.251 ( -0.000 -0.000 0.000) 0.000 27.530 ( -0.000 -0.000 0.000) 0.000 27.684 ( -0.000 -0.000 0.000) 0.000 27.932 ( -0.000 0.000 0.000) 0.000 28.338 ( 0.000 -0.000 0.000) 0.000 28.363 ( -0.000 -0.000 0.000) 0.000 28.992 ( -0.000 -0.000 0.000) 0.000 29.385 ( -0.000 -0.000 0.000) 0.000 29.483 ( -0.000 0.000 0.000) 0.000 30.727 ( -0.000 -0.000 0.000) 0.000 30.855 ( -0.000 -0.000 0.000) 0.000 31.233 ( -0.000 -0.000 0.000) 0.000 31.487 ( -0.000 -0.000 0.000) 0.000 31.527 ( -0.000 -0.000 0.000) 0.000 31.871 ( -0.000 -0.000 0.000) 0.000 32.033 ( -0.000 -0.000 0.000) 0.000 32.306 ( 0.000 -0.000 0.000) 0.000 32.711 ( 0.000 0.000 0.000) 0.000 32.816 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/31752 10.0 925.217 925.217 758.397 0.000 -0.000 -0.000 3/31752 20.0 814.888 814.888 778.575 0.000 -0.000 -0.000 3/31752 30.0 309.290 309.290 326.882 0.000 -0.000 -0.000 3/31752 40.0 142.100 142.100 163.181 0.000 0.000 -0.000 3/31752 50.0 82.030 82.030 103.535 0.000 0.000 -0.000 3/31752 60.0 55.499 55.499 76.157 0.000 0.000 -0.000 3/31752 70.0 41.591 41.591 61.111 0.000 0.000 -0.000 3/31752 80.0 33.316 33.316 51.723 0.000 0.000 -0.000 3/31752 90.0 27.906 27.906 45.294 0.000 0.000 -0.000 3/31752 100.0 24.106 24.106 40.566 0.000 0.000 -0.000 3/31752 110.0 21.281 21.281 36.889 0.000 0.000 -0.000 3/31752 120.0 19.083 19.083 33.898 0.000 0.000 -0.000 3/31752 130.0 17.308 17.308 31.379 0.000 0.000 -0.000 3/31752 140.0 15.831 15.831 29.195 0.000 0.000 -0.000 3/31752 150.0 14.572 14.572 27.264 0.000 0.000 -0.000 3/31752 160.0 13.480 13.480 25.528 0.000 0.000 -0.000 3/31752 170.0 12.517 12.517 23.951 0.000 0.000 -0.000 3/31752 180.0 11.660 11.660 22.507 0.000 0.000 -0.000 3/31752 190.0 10.891 10.891 21.179 0.000 0.000 -0.000 3/31752 200.0 10.196 10.196 19.955 0.000 0.000 -0.000 3/31752 210.0 9.566 9.566 18.824 0.000 0.000 -0.000 3/31752 220.0 8.993 8.993 17.778 0.000 0.000 -0.000 3/31752 230.0 8.470 8.470 16.812 0.000 0.000 -0.000 3/31752 240.0 7.992 7.992 15.918 0.000 0.000 -0.000 3/31752 250.0 7.555 7.555 15.093 0.000 0.000 -0.000 3/31752 260.0 7.155 7.155 14.329 0.000 0.000 -0.000 3/31752 270.0 6.787 6.787 13.623 0.000 0.000 -0.000 3/31752 280.0 6.449 6.449 12.970 0.000 0.000 -0.000 3/31752 290.0 6.138 6.138 12.366 0.000 0.000 -0.000 3/31752 300.0 5.852 5.852 11.807 0.000 0.000 -0.000 3/31752 310.0 5.587 5.587 11.288 0.000 0.000 -0.000 3/31752 320.0 5.343 5.343 10.807 0.000 0.000 -0.000 3/31752 330.0 5.116 5.116 10.360 0.000 0.000 -0.000 3/31752 340.0 4.907 4.907 9.945 0.000 0.000 -0.000 3/31752 350.0 4.712 4.712 9.558 0.000 0.000 -0.000 3/31752 360.0 4.530 4.530 9.198 0.000 0.000 -0.000 3/31752 370.0 4.361 4.361 8.862 0.000 0.000 -0.000 3/31752 380.0 4.204 4.204 8.547 0.000 0.000 -0.000 3/31752 390.0 4.056 4.056 8.253 0.000 0.000 -0.000 3/31752 400.0 3.918 3.918 7.977 0.000 0.000 -0.000 3/31752 410.0 3.789 3.789 7.718 0.000 0.000 -0.000 3/31752 420.0 3.668 3.668 7.475 0.000 0.000 -0.000 3/31752 430.0 3.554 3.554 7.246 0.000 0.000 -0.000 3/31752 440.0 3.446 3.446 7.031 0.000 0.000 -0.000 3/31752 450.0 3.345 3.345 6.827 0.000 0.000 -0.000 3/31752 460.0 3.249 3.249 6.635 0.000 0.000 -0.000 3/31752 470.0 3.159 3.159 6.453 0.000 0.000 -0.000 3/31752 480.0 3.073 3.073 6.281 0.000 0.000 -0.000 3/31752 490.0 2.992 2.992 6.117 0.000 0.000 -0.000 3/31752 500.0 2.915 2.915 5.962 0.000 0.000 -0.000 3/31752 510.0 2.842 2.842 5.815 0.000 0.000 -0.000 3/31752 520.0 2.773 2.773 5.675 0.000 0.000 -0.000 3/31752 530.0 2.707 2.707 5.541 0.000 0.000 -0.000 3/31752 540.0 2.643 2.643 5.414 0.000 0.000 -0.000 3/31752 550.0 2.583 2.583 5.292 0.000 0.000 -0.000 3/31752 560.0 2.526 2.526 5.176 0.000 0.000 -0.000 3/31752 570.0 2.471 2.471 5.065 0.000 0.000 -0.000 3/31752 580.0 2.418 2.418 4.959 0.000 0.000 -0.000 3/31752 590.0 2.368 2.368 4.857 0.000 0.000 -0.000 3/31752 600.0 2.320 2.320 4.759 0.000 0.000 -0.000 3/31752 610.0 2.273 2.273 4.666 0.000 0.000 -0.000 3/31752 620.0 2.229 2.229 4.576 0.000 0.000 -0.000 3/31752 630.0 2.186 2.186 4.489 0.000 0.000 -0.000 3/31752 640.0 2.145 2.145 4.406 0.000 0.000 -0.000 3/31752 650.0 2.106 2.106 4.326 0.000 0.000 -0.000 3/31752 660.0 2.068 2.068 4.249 0.000 0.000 -0.000 3/31752 670.0 2.031 2.031 4.175 0.000 0.000 -0.000 3/31752 680.0 1.996 1.996 4.103 0.000 0.000 -0.000 3/31752 690.0 1.962 1.962 4.034 0.000 0.000 -0.000 3/31752 700.0 1.929 1.929 3.967 0.000 0.000 -0.000 3/31752 710.0 1.897 1.897 3.902 0.000 0.000 -0.000 3/31752 720.0 1.866 1.866 3.840 0.000 0.000 -0.000 3/31752 730.0 1.837 1.837 3.780 0.000 0.000 -0.000 3/31752 740.0 1.808 1.808 3.721 0.000 0.000 -0.000 3/31752 750.0 1.780 1.780 3.665 0.000 0.000 -0.000 3/31752 760.0 1.753 1.753 3.610 0.000 0.000 -0.000 3/31752 770.0 1.727 1.727 3.557 0.000 0.000 -0.000 3/31752 780.0 1.702 1.702 3.505 0.000 0.000 -0.000 3/31752 790.0 1.677 1.677 3.455 0.000 0.000 -0.000 3/31752 800.0 1.653 1.653 3.407 0.000 0.000 -0.000 3/31752 810.0 1.630 1.630 3.359 0.000 0.000 -0.000 3/31752 820.0 1.608 1.608 3.314 0.000 0.000 -0.000 3/31752 830.0 1.586 1.586 3.269 0.000 0.000 -0.000 3/31752 840.0 1.564 1.564 3.226 0.000 0.000 -0.000 3/31752 850.0 1.544 1.544 3.184 0.000 0.000 -0.000 3/31752 860.0 1.524 1.524 3.142 0.000 0.000 -0.000 3/31752 870.0 1.504 1.504 3.103 0.000 0.000 -0.000 3/31752 880.0 1.485 1.485 3.064 0.000 0.000 -0.000 3/31752 890.0 1.466 1.466 3.026 0.000 0.000 -0.000 3/31752 900.0 1.448 1.448 2.989 0.000 0.000 -0.000 3/31752 910.0 1.431 1.431 2.953 0.000 0.000 -0.000 3/31752 920.0 1.413 1.413 2.918 0.000 0.000 -0.000 3/31752 930.0 1.397 1.397 2.883 0.000 0.000 -0.000 3/31752 940.0 1.380 1.380 2.850 0.000 0.000 -0.000 3/31752 950.0 1.364 1.364 2.817 0.000 0.000 -0.000 3/31752 960.0 1.349 1.349 2.785 0.000 0.000 -0.000 3/31752 970.0 1.333 1.333 2.754 0.000 0.000 -0.000 3/31752 980.0 1.319 1.319 2.724 0.000 0.000 -0.000 3/31752 990.0 1.304 1.304 2.694 0.000 0.000 -0.000 3/31752 1000.0 1.290 1.290 2.665 0.000 0.000 -0.000 3/31752 Thermal conductivity related properties were written into "kappa-m6614.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:50:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|