----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:09:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.302773405229361 3.638907922150379 5.271208053333328 b -6.302773405229349 3.638907922150379 5.271208053333328 c 0.000000000000007 -7.277815844300769 5.271208053333328 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *3 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 4 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 *5 Cl 0.37247766469572 0.75000000000000 0.12752233530428 35.453 6 Cl 0.75000000000000 0.12752233530428 0.37247766469572 35.453 7 Cl 0.12752233530428 0.37247766469572 0.75000000000000 35.453 8 Cl 0.62752233530428 0.25000000000000 0.87247766469572 35.453 9 Cl 0.25000000000000 0.87247766469572 0.62752233530428 35.453 10 Cl 0.87247766469572 0.62752233530428 0.25000000000000 35.453 *11 Rb 0.93064729222836 0.05722332449584 0.71379702636401 85.468 12 Rb 0.71379702636401 0.93064729222836 0.05722332449584 85.468 13 Rb 0.05722332449583 0.71379702636401 0.93064729222836 85.468 14 Rb 0.44277667550416 0.56935270777164 0.78620297363599 85.468 15 Rb 0.56935270777164 0.78620297363599 0.44277667550416 85.468 16 Rb 0.78620297363599 0.44277667550417 0.56935270777164 85.468 17 Rb 0.28620297363599 0.06935270777164 0.94277667550417 85.468 18 Rb 0.06935270777165 0.94277667550417 0.28620297363599 85.468 19 Rb 0.94277667550417 0.28620297363599 0.06935270777164 85.468 20 Rb 0.55722332449584 0.43064729222836 0.21379702636401 85.468 21 Rb 0.43064729222836 0.21379702636401 0.55722332449583 85.468 22 Rb 0.21379702636401 0.55722332449584 0.43064729222836 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.605546810458712 0.000000000000000 0.000000000000000 b -6.302773405229356 10.916723766451149 0.000000000000000 c 0.000000000000000 0.000000000000000 15.813624160000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 2 5 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 1 6 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 2 *7 Cl 0.33333333333333 0.66666666666667 0.41666666666667 35.453 > 3 8 Cl 0.33333333333333 0.66666666666667 0.91666666666667 35.453 > 4 *9 Cl 0.28914433136238 0.95581099802905 0.08333333333333 35.453 > 5 10 Cl 0.66666666666667 0.71085566863761 0.08333333333333 35.453 > 6 11 Cl 0.04418900197095 0.33333333333333 0.08333333333333 35.453 > 7 12 Cl 0.37752233530428 0.37752233530428 0.25000000000000 35.453 > 8 13 Cl 0.00000000000000 0.62247766469572 0.25000000000000 35.453 > 9 14 Cl 0.62247766469572 0.00000000000000 0.25000000000000 35.453 > 10 15 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 3 16 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 4 17 Cl 0.95581099802905 0.28914433136238 0.41666666666667 35.453 > 5 18 Cl 0.33333333333333 0.04418900197095 0.41666666666667 35.453 > 6 19 Cl 0.71085566863761 0.66666666666667 0.41666666666667 35.453 > 7 20 Cl 0.04418900197095 0.71085566863761 0.58333333333333 35.453 > 8 21 Cl 0.66666666666667 0.95581099802905 0.58333333333333 35.453 > 9 22 Cl 0.28914433136238 0.33333333333333 0.58333333333333 35.453 > 10 23 Cl 0.66666666666667 0.33333333333333 0.08333333333333 35.453 > 3 24 Cl 0.66666666666667 0.33333333333333 0.58333333333333 35.453 > 4 25 Cl 0.62247766469572 0.62247766469572 0.75000000000000 35.453 > 5 26 Cl 0.00000000000000 0.37752233530428 0.75000000000000 35.453 > 6 27 Cl 0.37752233530428 0.00000000000000 0.75000000000000 35.453 > 7 28 Cl 0.71085566863761 0.04418900197095 0.91666666666667 35.453 > 8 29 Cl 0.33333333333333 0.28914433136238 0.91666666666667 35.453 > 9 30 Cl 0.95581099802905 0.66666666666667 0.91666666666667 35.453 > 10 *31 Rb 0.69675807786562 0.52009218799872 0.23388921436273 85.468 > 11 32 Rb 0.47990781200128 0.17666588986690 0.23388921436273 85.468 > 12 33 Rb 0.82333411013310 0.30324192213438 0.23388921436273 85.468 > 13 34 Rb 0.17666588986690 0.47990781200128 0.26611078563727 85.468 > 14 35 Rb 0.30324192213438 0.82333411013310 0.26611078563727 85.468 > 15 36 Rb 0.52009218799872 0.69675807786562 0.26611078563727 85.468 > 16 37 Rb 0.18675885466539 0.15666744346643 0.09944411897060 85.468 > 17 38 Rb 0.96990858880105 0.81324114533461 0.09944411897060 85.468 > 18 39 Rb 0.84333255653357 0.03009141119896 0.09944411897060 85.468 > 19 40 Rb 0.49000077679977 0.85342552133206 0.06722254769607 85.468 > 20 41 Rb 0.36342474453229 0.50999922320023 0.06722254769607 85.468 > 21 42 Rb 0.14657447866794 0.63657525546771 0.06722254769607 85.468 > 22 43 Rb 0.36342474453229 0.85342552133206 0.56722254769607 85.468 > 11 44 Rb 0.14657447866794 0.50999922320023 0.56722254769607 85.468 > 12 45 Rb 0.49000077679977 0.63657525546771 0.56722254769607 85.468 > 13 46 Rb 0.84333255653357 0.81324114533461 0.59944411897060 85.468 > 14 47 Rb 0.96990858880105 0.15666744346643 0.59944411897060 85.468 > 15 48 Rb 0.18675885466539 0.03009141119896 0.59944411897060 85.468 > 16 49 Rb 0.85342552133206 0.49000077679977 0.43277745230393 85.468 > 17 50 Rb 0.63657525546771 0.14657447866794 0.43277745230393 85.468 > 18 51 Rb 0.50999922320023 0.36342474453229 0.43277745230393 85.468 > 19 52 Rb 0.15666744346643 0.18675885466539 0.40055588102940 85.468 > 20 53 Rb 0.03009141119896 0.84333255653357 0.40055588102940 85.468 > 21 54 Rb 0.81324114533461 0.96990858880105 0.40055588102940 85.468 > 22 55 Rb 0.03009141119896 0.18675885466539 0.90055588102940 85.468 > 11 56 Rb 0.81324114533461 0.84333255653357 0.90055588102940 85.468 > 12 57 Rb 0.15666744346643 0.96990858880105 0.90055588102940 85.468 > 13 58 Rb 0.50999922320023 0.14657447866794 0.93277745230393 85.468 > 14 59 Rb 0.63657525546771 0.49000077679977 0.93277745230393 85.468 > 15 60 Rb 0.85342552133206 0.36342474453229 0.93277745230393 85.468 > 16 61 Rb 0.52009218799872 0.82333411013310 0.76611078563727 85.468 > 17 62 Rb 0.30324192213438 0.47990781200128 0.76611078563727 85.468 > 18 63 Rb 0.17666588986690 0.69675807786562 0.76611078563727 85.468 > 19 64 Rb 0.82333411013310 0.52009218799872 0.73388921436273 85.468 > 20 65 Rb 0.69675807786562 0.17666588986690 0.73388921436273 85.468 > 21 66 Rb 0.47990781200128 0.30324192213438 0.73388921436273 85.468 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.605546810458712 0.000000000000000 0.000000000000000 b -6.302773405229356 10.916723766451149 0.000000000000000 c 0.000000000000000 0.000000000000000 15.813624160000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 2 5 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 1 6 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 2 *7 Cl 0.33333333333333 0.66666666666667 0.41666666666667 35.453 > 3 8 Cl 0.33333333333333 0.66666666666667 0.91666666666667 35.453 > 4 *9 Cl 0.28914433136238 0.95581099802905 0.08333333333333 35.453 > 5 10 Cl 0.66666666666667 0.71085566863761 0.08333333333333 35.453 > 6 11 Cl 0.04418900197095 0.33333333333333 0.08333333333333 35.453 > 7 12 Cl 0.37752233530428 0.37752233530428 0.25000000000000 35.453 > 8 13 Cl 0.00000000000000 0.62247766469572 0.25000000000000 35.453 > 9 14 Cl 0.62247766469572 0.00000000000000 0.25000000000000 35.453 > 10 15 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 3 16 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 4 17 Cl 0.95581099802905 0.28914433136238 0.41666666666667 35.453 > 5 18 Cl 0.33333333333333 0.04418900197095 0.41666666666667 35.453 > 6 19 Cl 0.71085566863761 0.66666666666667 0.41666666666667 35.453 > 7 20 Cl 0.04418900197095 0.71085566863761 0.58333333333333 35.453 > 8 21 Cl 0.66666666666667 0.95581099802905 0.58333333333333 35.453 > 9 22 Cl 0.28914433136238 0.33333333333333 0.58333333333333 35.453 > 10 23 Cl 0.66666666666667 0.33333333333333 0.08333333333333 35.453 > 3 24 Cl 0.66666666666667 0.33333333333333 0.58333333333333 35.453 > 4 25 Cl 0.62247766469572 0.62247766469572 0.75000000000000 35.453 > 5 26 Cl 0.00000000000000 0.37752233530428 0.75000000000000 35.453 > 6 27 Cl 0.37752233530428 0.00000000000000 0.75000000000000 35.453 > 7 28 Cl 0.71085566863761 0.04418900197095 0.91666666666667 35.453 > 8 29 Cl 0.33333333333333 0.28914433136238 0.91666666666667 35.453 > 9 30 Cl 0.95581099802905 0.66666666666667 0.91666666666667 35.453 > 10 *31 Rb 0.69675807786562 0.52009218799872 0.23388921436273 85.468 > 11 32 Rb 0.47990781200128 0.17666588986690 0.23388921436273 85.468 > 12 33 Rb 0.82333411013310 0.30324192213438 0.23388921436273 85.468 > 13 34 Rb 0.17666588986690 0.47990781200128 0.26611078563727 85.468 > 14 35 Rb 0.30324192213438 0.82333411013310 0.26611078563727 85.468 > 15 36 Rb 0.52009218799872 0.69675807786562 0.26611078563727 85.468 > 16 37 Rb 0.18675885466539 0.15666744346643 0.09944411897060 85.468 > 17 38 Rb 0.96990858880105 0.81324114533461 0.09944411897060 85.468 > 18 39 Rb 0.84333255653357 0.03009141119896 0.09944411897060 85.468 > 19 40 Rb 0.49000077679977 0.85342552133206 0.06722254769607 85.468 > 20 41 Rb 0.36342474453229 0.50999922320023 0.06722254769607 85.468 > 21 42 Rb 0.14657447866794 0.63657525546771 0.06722254769607 85.468 > 22 43 Rb 0.36342474453229 0.85342552133206 0.56722254769607 85.468 > 11 44 Rb 0.14657447866794 0.50999922320023 0.56722254769607 85.468 > 12 45 Rb 0.49000077679977 0.63657525546771 0.56722254769607 85.468 > 13 46 Rb 0.84333255653357 0.81324114533461 0.59944411897060 85.468 > 14 47 Rb 0.96990858880105 0.15666744346643 0.59944411897060 85.468 > 15 48 Rb 0.18675885466539 0.03009141119896 0.59944411897060 85.468 > 16 49 Rb 0.85342552133206 0.49000077679977 0.43277745230393 85.468 > 17 50 Rb 0.63657525546771 0.14657447866794 0.43277745230393 85.468 > 18 51 Rb 0.50999922320023 0.36342474453229 0.43277745230393 85.468 > 19 52 Rb 0.15666744346643 0.18675885466539 0.40055588102940 85.468 > 20 53 Rb 0.03009141119896 0.84333255653357 0.40055588102940 85.468 > 21 54 Rb 0.81324114533461 0.96990858880105 0.40055588102940 85.468 > 22 55 Rb 0.03009141119896 0.18675885466539 0.90055588102940 85.468 > 11 56 Rb 0.81324114533461 0.84333255653357 0.90055588102940 85.468 > 12 57 Rb 0.15666744346643 0.96990858880105 0.90055588102940 85.468 > 13 58 Rb 0.50999922320023 0.14657447866794 0.93277745230393 85.468 > 14 59 Rb 0.63657525546771 0.49000077679977 0.93277745230393 85.468 > 15 60 Rb 0.85342552133206 0.36342474453229 0.93277745230393 85.468 > 16 61 Rb 0.52009218799872 0.82333411013310 0.76611078563727 85.468 > 17 62 Rb 0.30324192213438 0.47990781200128 0.76611078563727 85.468 > 18 63 Rb 0.17666588986690 0.69675807786562 0.76611078563727 85.468 > 19 64 Rb 0.82333411013310 0.52009218799872 0.73388921436273 85.468 > 20 65 Rb 0.69675807786562 0.17666588986690 0.73388921436273 85.468 > 21 66 Rb 0.47990781200128 0.30324192213438 0.73388921436273 85.468 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6394576 -0.0000000 0.0000000 0.0000000 2.6394576 0.0000000 0.0000000 0.0000000 2.6555775 -------------------------- Born effective charges -------------------------- 1 O -2.1652468 -0.0283581 0.0000000 0.0283581 -2.1652468 -0.0000000 -0.0000000 0.0000000 -2.2554743 2 O -2.1652468 0.0283581 0.0000000 -0.0283581 -2.1652468 -0.0000000 -0.0000000 0.0000000 -2.2554743 3 Cl -1.0183485 -0.0000000 0.0000000 0.0000000 -1.0183485 -0.0000000 -0.0000000 0.0000000 -1.4467846 4 Cl -1.0183485 -0.0000000 0.0000000 0.0000000 -1.0183485 -0.0000000 -0.0000000 0.0000000 -1.4467846 5 Cl -1.2764623 0.0453688 -0.1206016 0.0453688 -1.2240749 0.0696294 -0.0907891 0.0524171 -1.1585971 6 Cl -1.2764623 -0.0453688 0.1206016 -0.0453688 -1.2240749 0.0696294 0.0907891 0.0524171 -1.1585971 7 Cl -1.1978813 -0.0000000 -0.0000000 0.0000000 -1.3026560 -0.1392588 -0.0000000 -0.1048342 -1.1585971 8 Cl -1.2764623 0.0453688 -0.1206016 0.0453688 -1.2240749 0.0696294 -0.0907891 0.0524171 -1.1585971 9 Cl -1.2764623 -0.0453688 0.1206016 -0.0453688 -1.2240749 0.0696294 0.0907891 0.0524171 -1.1585971 10 Cl -1.1978813 -0.0000000 -0.0000000 0.0000000 -1.3026560 -0.1392588 -0.0000000 -0.1048342 -1.1585971 11 Rb 1.1005980 -0.0883493 0.0623369 -0.0709875 1.2108690 -0.1134036 0.0672154 -0.1042171 1.1963417 12 Rb 1.1143064 0.0789021 0.0670419 0.0962638 1.1971606 0.1106872 0.0566469 0.1103188 1.1963417 13 Rb 1.2522961 -0.0165954 -0.1293789 0.0007663 1.0591709 0.0027164 -0.1238623 -0.0061017 1.1963417 14 Rb 1.1005980 0.0883493 -0.0623369 0.0709875 1.2108690 -0.1134036 -0.0672154 -0.1042171 1.1963417 15 Rb 1.1143064 -0.0789021 -0.0670419 -0.0962638 1.1971606 0.1106872 -0.0566469 0.1103188 1.1963417 16 Rb 1.2522961 0.0165954 0.1293789 -0.0007663 1.0591709 0.0027164 0.1238623 -0.0061017 1.1963417 17 Rb 1.1143064 0.0789021 0.0670419 0.0962638 1.1971606 0.1106872 0.0566469 0.1103188 1.1963417 18 Rb 1.1005980 -0.0883493 0.0623369 -0.0709875 1.2108690 -0.1134036 0.0672154 -0.1042171 1.1963417 19 Rb 1.2522961 -0.0165954 -0.1293789 0.0007663 1.0591709 0.0027164 -0.1238623 -0.0061017 1.1963417 20 Rb 1.1005980 0.0883493 -0.0623369 0.0709875 1.2108690 -0.1134036 -0.0672154 -0.1042171 1.1963417 21 Rb 1.1143064 -0.0789021 -0.0670419 -0.0962638 1.1971606 0.1106872 -0.0566469 0.1103188 1.1963417 22 Rb 1.2522961 0.0165954 0.1293789 -0.0007663 1.0591709 0.0027164 0.1238623 -0.0061017 1.1963417 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 303 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 240 - Time: 0.384 Solver_block: 200 / 240 - Time: 0.326 Solver_block: 240 / 240 - Time: 0.144 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.879 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 303 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:10:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:10:03]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.302773405229361 3.638907922150379 5.271208053333328 b -6.302773405229349 3.638907922150379 5.271208053333328 c 0.000000000000007 -7.277815844300769 5.271208053333328 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 4 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 5 Cl 0.37247766469572 0.75000000000000 0.12752233530428 35.453 6 Cl 0.75000000000000 0.12752233530428 0.37247766469572 35.453 7 Cl 0.12752233530428 0.37247766469572 0.75000000000000 35.453 8 Cl 0.62752233530428 0.25000000000000 0.87247766469572 35.453 9 Cl 0.25000000000000 0.87247766469572 0.62752233530428 35.453 10 Cl 0.87247766469572 0.62752233530428 0.25000000000000 35.453 11 Rb 0.93064729222836 0.05722332449584 0.71379702636401 85.468 12 Rb 0.71379702636401 0.93064729222836 0.05722332449584 85.468 13 Rb 0.05722332449583 0.71379702636401 0.93064729222836 85.468 14 Rb 0.44277667550416 0.56935270777164 0.78620297363599 85.468 15 Rb 0.56935270777164 0.78620297363599 0.44277667550416 85.468 16 Rb 0.78620297363599 0.44277667550417 0.56935270777164 85.468 17 Rb 0.28620297363599 0.06935270777164 0.94277667550417 85.468 18 Rb 0.06935270777165 0.94277667550417 0.28620297363599 85.468 19 Rb 0.94277667550417 0.28620297363599 0.06935270777164 85.468 20 Rb 0.55722332449584 0.43064729222836 0.21379702636401 85.468 21 Rb 0.43064729222836 0.21379702636401 0.55722332449583 85.468 22 Rb 0.21379702636401 0.55722332449584 0.43064729222836 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.605546810458712 0.000000000000000 0.000000000000000 b -6.302773405229356 10.916723766451149 0.000000000000000 c 0.000000000000000 0.000000000000000 15.813624160000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 2 5 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 1 6 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 2 7 Cl 0.33333333333333 0.66666666666667 0.41666666666667 35.453 > 7 8 Cl 0.33333333333333 0.66666666666667 0.91666666666667 35.453 > 8 9 Cl 0.28914433136238 0.95581099802905 0.08333333333333 35.453 > 9 10 Cl 0.66666666666667 0.71085566863761 0.08333333333333 35.453 > 10 11 Cl 0.04418900197095 0.33333333333333 0.08333333333333 35.453 > 11 12 Cl 0.37752233530428 0.37752233530428 0.25000000000000 35.453 > 12 13 Cl 0.00000000000000 0.62247766469572 0.25000000000000 35.453 > 13 14 Cl 0.62247766469572 0.00000000000000 0.25000000000000 35.453 > 14 15 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 7 16 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 17 Cl 0.95581099802905 0.28914433136238 0.41666666666667 35.453 > 9 18 Cl 0.33333333333333 0.04418900197095 0.41666666666667 35.453 > 10 19 Cl 0.71085566863761 0.66666666666667 0.41666666666667 35.453 > 11 20 Cl 0.04418900197095 0.71085566863761 0.58333333333333 35.453 > 12 21 Cl 0.66666666666667 0.95581099802905 0.58333333333333 35.453 > 13 22 Cl 0.28914433136238 0.33333333333333 0.58333333333333 35.453 > 14 23 Cl 0.66666666666667 0.33333333333333 0.08333333333333 35.453 > 7 24 Cl 0.66666666666667 0.33333333333333 0.58333333333333 35.453 > 8 25 Cl 0.62247766469572 0.62247766469572 0.75000000000000 35.453 > 9 26 Cl 0.00000000000000 0.37752233530428 0.75000000000000 35.453 > 10 27 Cl 0.37752233530428 0.00000000000000 0.75000000000000 35.453 > 11 28 Cl 0.71085566863761 0.04418900197095 0.91666666666667 35.453 > 12 29 Cl 0.33333333333333 0.28914433136238 0.91666666666667 35.453 > 13 30 Cl 0.95581099802905 0.66666666666667 0.91666666666667 35.453 > 14 31 Rb 0.69675807786562 0.52009218799872 0.23388921436273 85.468 > 31 32 Rb 0.47990781200128 0.17666588986690 0.23388921436273 85.468 > 32 33 Rb 0.82333411013310 0.30324192213438 0.23388921436273 85.468 > 33 34 Rb 0.17666588986690 0.47990781200128 0.26611078563727 85.468 > 34 35 Rb 0.30324192213438 0.82333411013310 0.26611078563727 85.468 > 35 36 Rb 0.52009218799872 0.69675807786562 0.26611078563727 85.468 > 36 37 Rb 0.18675885466539 0.15666744346643 0.09944411897060 85.468 > 37 38 Rb 0.96990858880105 0.81324114533461 0.09944411897060 85.468 > 38 39 Rb 0.84333255653357 0.03009141119896 0.09944411897060 85.468 > 39 40 Rb 0.49000077679977 0.85342552133206 0.06722254769607 85.468 > 40 41 Rb 0.36342474453229 0.50999922320023 0.06722254769607 85.468 > 41 42 Rb 0.14657447866794 0.63657525546771 0.06722254769607 85.468 > 42 43 Rb 0.36342474453229 0.85342552133206 0.56722254769607 85.468 > 31 44 Rb 0.14657447866794 0.50999922320023 0.56722254769607 85.468 > 32 45 Rb 0.49000077679977 0.63657525546771 0.56722254769607 85.468 > 33 46 Rb 0.84333255653357 0.81324114533461 0.59944411897060 85.468 > 34 47 Rb 0.96990858880105 0.15666744346643 0.59944411897060 85.468 > 35 48 Rb 0.18675885466539 0.03009141119896 0.59944411897060 85.468 > 36 49 Rb 0.85342552133206 0.49000077679977 0.43277745230393 85.468 > 37 50 Rb 0.63657525546771 0.14657447866794 0.43277745230393 85.468 > 38 51 Rb 0.50999922320023 0.36342474453229 0.43277745230393 85.468 > 39 52 Rb 0.15666744346643 0.18675885466539 0.40055588102940 85.468 > 40 53 Rb 0.03009141119896 0.84333255653357 0.40055588102940 85.468 > 41 54 Rb 0.81324114533461 0.96990858880105 0.40055588102940 85.468 > 42 55 Rb 0.03009141119896 0.18675885466539 0.90055588102940 85.468 > 31 56 Rb 0.81324114533461 0.84333255653357 0.90055588102940 85.468 > 32 57 Rb 0.15666744346643 0.96990858880105 0.90055588102940 85.468 > 33 58 Rb 0.50999922320023 0.14657447866794 0.93277745230393 85.468 > 34 59 Rb 0.63657525546771 0.49000077679977 0.93277745230393 85.468 > 35 60 Rb 0.85342552133206 0.36342474453229 0.93277745230393 85.468 > 36 61 Rb 0.52009218799872 0.82333411013310 0.76611078563727 85.468 > 37 62 Rb 0.30324192213438 0.47990781200128 0.76611078563727 85.468 > 38 63 Rb 0.17666588986690 0.69675807786562 0.76611078563727 85.468 > 39 64 Rb 0.82333411013310 0.52009218799872 0.73388921436273 85.468 > 40 65 Rb 0.69675807786562 0.17666588986690 0.73388921436273 85.468 > 41 66 Rb 0.47990781200128 0.30324192213438 0.73388921436273 85.468 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6394576 -0.0000000 0.0000000 0.0000000 2.6394576 0.0000000 0.0000000 0.0000000 2.6555775 -------------------------- Born effective charges -------------------------- 1 O -2.1652468 -0.0283581 0.0000000 0.0283581 -2.1652468 -0.0000000 -0.0000000 0.0000000 -2.2554743 2 O -2.1652468 0.0283581 0.0000000 -0.0283581 -2.1652468 -0.0000000 -0.0000000 0.0000000 -2.2554743 3 Cl -1.0183485 -0.0000000 0.0000000 0.0000000 -1.0183485 -0.0000000 -0.0000000 0.0000000 -1.4467846 4 Cl -1.0183485 -0.0000000 0.0000000 0.0000000 -1.0183485 -0.0000000 -0.0000000 0.0000000 -1.4467846 5 Cl -1.2764623 0.0453688 -0.1206016 0.0453688 -1.2240749 0.0696294 -0.0907891 0.0524171 -1.1585971 6 Cl -1.2764623 -0.0453688 0.1206016 -0.0453688 -1.2240749 0.0696294 0.0907891 0.0524171 -1.1585971 7 Cl -1.1978813 -0.0000000 -0.0000000 0.0000000 -1.3026560 -0.1392588 -0.0000000 -0.1048342 -1.1585971 8 Cl -1.2764623 0.0453688 -0.1206016 0.0453688 -1.2240749 0.0696294 -0.0907891 0.0524171 -1.1585971 9 Cl -1.2764623 -0.0453688 0.1206016 -0.0453688 -1.2240749 0.0696294 0.0907891 0.0524171 -1.1585971 10 Cl -1.1978813 -0.0000000 -0.0000000 0.0000000 -1.3026560 -0.1392588 -0.0000000 -0.1048342 -1.1585971 11 Rb 1.1005980 -0.0883493 0.0623369 -0.0709875 1.2108690 -0.1134036 0.0672154 -0.1042171 1.1963417 12 Rb 1.1143064 0.0789021 0.0670419 0.0962638 1.1971606 0.1106872 0.0566469 0.1103188 1.1963417 13 Rb 1.2522961 -0.0165954 -0.1293789 0.0007663 1.0591709 0.0027164 -0.1238623 -0.0061017 1.1963417 14 Rb 1.1005980 0.0883493 -0.0623369 0.0709875 1.2108690 -0.1134036 -0.0672154 -0.1042171 1.1963417 15 Rb 1.1143064 -0.0789021 -0.0670419 -0.0962638 1.1971606 0.1106872 -0.0566469 0.1103188 1.1963417 16 Rb 1.2522961 0.0165954 0.1293789 -0.0007663 1.0591709 0.0027164 0.1238623 -0.0061017 1.1963417 17 Rb 1.1143064 0.0789021 0.0670419 0.0962638 1.1971606 0.1106872 0.0566469 0.1103188 1.1963417 18 Rb 1.1005980 -0.0883493 0.0623369 -0.0709875 1.2108690 -0.1134036 0.0672154 -0.1042171 1.1963417 19 Rb 1.2522961 -0.0165954 -0.1293789 0.0007663 1.0591709 0.0027164 -0.1238623 -0.0061017 1.1963417 20 Rb 1.1005980 0.0883493 -0.0623369 0.0709875 1.2108690 -0.1134036 -0.0672154 -0.1042171 1.1963417 21 Rb 1.1143064 -0.0789021 -0.0670419 -0.0962638 1.1971606 0.1106872 -0.0566469 0.1103188 1.1963417 22 Rb 1.2522961 0.0165954 0.1293789 -0.0007663 1.0591709 0.0027164 0.1238623 -0.0061017 1.1963417 ---------------------------------------------------------------------------- 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[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 (zzy) 0.00000000 (zzy) 0.00000000 (zyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:10:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:10:10]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.302773405229361 3.638907922150379 5.271208053333328 b -6.302773405229349 3.638907922150379 5.271208053333328 c 0.000000000000007 -7.277815844300769 5.271208053333328 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 4 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 5 Cl 0.37247766469572 0.75000000000000 0.12752233530428 35.453 6 Cl 0.75000000000000 0.12752233530428 0.37247766469572 35.453 7 Cl 0.12752233530428 0.37247766469572 0.75000000000000 35.453 8 Cl 0.62752233530428 0.25000000000000 0.87247766469572 35.453 9 Cl 0.25000000000000 0.87247766469572 0.62752233530428 35.453 10 Cl 0.87247766469572 0.62752233530428 0.25000000000000 35.453 11 Rb 0.93064729222836 0.05722332449584 0.71379702636401 85.468 12 Rb 0.71379702636401 0.93064729222836 0.05722332449584 85.468 13 Rb 0.05722332449583 0.71379702636401 0.93064729222836 85.468 14 Rb 0.44277667550416 0.56935270777164 0.78620297363599 85.468 15 Rb 0.56935270777164 0.78620297363599 0.44277667550416 85.468 16 Rb 0.78620297363599 0.44277667550417 0.56935270777164 85.468 17 Rb 0.28620297363599 0.06935270777164 0.94277667550417 85.468 18 Rb 0.06935270777165 0.94277667550417 0.28620297363599 85.468 19 Rb 0.94277667550417 0.28620297363599 0.06935270777164 85.468 20 Rb 0.55722332449584 0.43064729222836 0.21379702636401 85.468 21 Rb 0.43064729222836 0.21379702636401 0.55722332449583 85.468 22 Rb 0.21379702636401 0.55722332449584 0.43064729222836 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.605546810458712 0.000000000000000 0.000000000000000 b -6.302773405229356 10.916723766451149 0.000000000000000 c 0.000000000000000 0.000000000000000 15.813624160000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 2 5 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 1 6 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 2 7 Cl 0.33333333333333 0.66666666666667 0.41666666666667 35.453 > 7 8 Cl 0.33333333333333 0.66666666666667 0.91666666666667 35.453 > 8 9 Cl 0.28914433136238 0.95581099802905 0.08333333333333 35.453 > 9 10 Cl 0.66666666666667 0.71085566863761 0.08333333333333 35.453 > 10 11 Cl 0.04418900197095 0.33333333333333 0.08333333333333 35.453 > 11 12 Cl 0.37752233530428 0.37752233530428 0.25000000000000 35.453 > 12 13 Cl 0.00000000000000 0.62247766469572 0.25000000000000 35.453 > 13 14 Cl 0.62247766469572 0.00000000000000 0.25000000000000 35.453 > 14 15 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 7 16 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 17 Cl 0.95581099802905 0.28914433136238 0.41666666666667 35.453 > 9 18 Cl 0.33333333333333 0.04418900197095 0.41666666666667 35.453 > 10 19 Cl 0.71085566863761 0.66666666666667 0.41666666666667 35.453 > 11 20 Cl 0.04418900197095 0.71085566863761 0.58333333333333 35.453 > 12 21 Cl 0.66666666666667 0.95581099802905 0.58333333333333 35.453 > 13 22 Cl 0.28914433136238 0.33333333333333 0.58333333333333 35.453 > 14 23 Cl 0.66666666666667 0.33333333333333 0.08333333333333 35.453 > 7 24 Cl 0.66666666666667 0.33333333333333 0.58333333333333 35.453 > 8 25 Cl 0.62247766469572 0.62247766469572 0.75000000000000 35.453 > 9 26 Cl 0.00000000000000 0.37752233530428 0.75000000000000 35.453 > 10 27 Cl 0.37752233530428 0.00000000000000 0.75000000000000 35.453 > 11 28 Cl 0.71085566863761 0.04418900197095 0.91666666666667 35.453 > 12 29 Cl 0.33333333333333 0.28914433136238 0.91666666666667 35.453 > 13 30 Cl 0.95581099802905 0.66666666666667 0.91666666666667 35.453 > 14 31 Rb 0.69675807786562 0.52009218799872 0.23388921436273 85.468 > 31 32 Rb 0.47990781200128 0.17666588986690 0.23388921436273 85.468 > 32 33 Rb 0.82333411013310 0.30324192213438 0.23388921436273 85.468 > 33 34 Rb 0.17666588986690 0.47990781200128 0.26611078563727 85.468 > 34 35 Rb 0.30324192213438 0.82333411013310 0.26611078563727 85.468 > 35 36 Rb 0.52009218799872 0.69675807786562 0.26611078563727 85.468 > 36 37 Rb 0.18675885466539 0.15666744346643 0.09944411897060 85.468 > 37 38 Rb 0.96990858880105 0.81324114533461 0.09944411897060 85.468 > 38 39 Rb 0.84333255653357 0.03009141119896 0.09944411897060 85.468 > 39 40 Rb 0.49000077679977 0.85342552133206 0.06722254769607 85.468 > 40 41 Rb 0.36342474453229 0.50999922320023 0.06722254769607 85.468 > 41 42 Rb 0.14657447866794 0.63657525546771 0.06722254769607 85.468 > 42 43 Rb 0.36342474453229 0.85342552133206 0.56722254769607 85.468 > 31 44 Rb 0.14657447866794 0.50999922320023 0.56722254769607 85.468 > 32 45 Rb 0.49000077679977 0.63657525546771 0.56722254769607 85.468 > 33 46 Rb 0.84333255653357 0.81324114533461 0.59944411897060 85.468 > 34 47 Rb 0.96990858880105 0.15666744346643 0.59944411897060 85.468 > 35 48 Rb 0.18675885466539 0.03009141119896 0.59944411897060 85.468 > 36 49 Rb 0.85342552133206 0.49000077679977 0.43277745230393 85.468 > 37 50 Rb 0.63657525546771 0.14657447866794 0.43277745230393 85.468 > 38 51 Rb 0.50999922320023 0.36342474453229 0.43277745230393 85.468 > 39 52 Rb 0.15666744346643 0.18675885466539 0.40055588102940 85.468 > 40 53 Rb 0.03009141119896 0.84333255653357 0.40055588102940 85.468 > 41 54 Rb 0.81324114533461 0.96990858880105 0.40055588102940 85.468 > 42 55 Rb 0.03009141119896 0.18675885466539 0.90055588102940 85.468 > 31 56 Rb 0.81324114533461 0.84333255653357 0.90055588102940 85.468 > 32 57 Rb 0.15666744346643 0.96990858880105 0.90055588102940 85.468 > 33 58 Rb 0.50999922320023 0.14657447866794 0.93277745230393 85.468 > 34 59 Rb 0.63657525546771 0.49000077679977 0.93277745230393 85.468 > 35 60 Rb 0.85342552133206 0.36342474453229 0.93277745230393 85.468 > 36 61 Rb 0.52009218799872 0.82333411013310 0.76611078563727 85.468 > 37 62 Rb 0.30324192213438 0.47990781200128 0.76611078563727 85.468 > 38 63 Rb 0.17666588986690 0.69675807786562 0.76611078563727 85.468 > 39 64 Rb 0.82333411013310 0.52009218799872 0.73388921436273 85.468 > 40 65 Rb 0.69675807786562 0.17666588986690 0.73388921436273 85.468 > 41 66 Rb 0.47990781200128 0.30324192213438 0.73388921436273 85.468 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6394576 -0.0000000 0.0000000 0.0000000 2.6394576 0.0000000 0.0000000 0.0000000 2.6555775 -------------------------- Born effective charges -------------------------- 1 O -2.1652468 -0.0283581 0.0000000 0.0283581 -2.1652468 -0.0000000 -0.0000000 0.0000000 -2.2554743 2 O -2.1652468 0.0283581 0.0000000 -0.0283581 -2.1652468 -0.0000000 -0.0000000 0.0000000 -2.2554743 3 Cl -1.0183485 -0.0000000 0.0000000 0.0000000 -1.0183485 -0.0000000 -0.0000000 0.0000000 -1.4467846 4 Cl -1.0183485 -0.0000000 0.0000000 0.0000000 -1.0183485 -0.0000000 -0.0000000 0.0000000 -1.4467846 5 Cl -1.2764623 0.0453688 -0.1206016 0.0453688 -1.2240749 0.0696294 -0.0907891 0.0524171 -1.1585971 6 Cl -1.2764623 -0.0453688 0.1206016 -0.0453688 -1.2240749 0.0696294 0.0907891 0.0524171 -1.1585971 7 Cl -1.1978813 -0.0000000 -0.0000000 0.0000000 -1.3026560 -0.1392588 -0.0000000 -0.1048342 -1.1585971 8 Cl -1.2764623 0.0453688 -0.1206016 0.0453688 -1.2240749 0.0696294 -0.0907891 0.0524171 -1.1585971 9 Cl -1.2764623 -0.0453688 0.1206016 -0.0453688 -1.2240749 0.0696294 0.0907891 0.0524171 -1.1585971 10 Cl -1.1978813 -0.0000000 -0.0000000 0.0000000 -1.3026560 -0.1392588 -0.0000000 -0.1048342 -1.1585971 11 Rb 1.1005980 -0.0883493 0.0623369 -0.0709875 1.2108690 -0.1134036 0.0672154 -0.1042171 1.1963417 12 Rb 1.1143064 0.0789021 0.0670419 0.0962638 1.1971606 0.1106872 0.0566469 0.1103188 1.1963417 13 Rb 1.2522961 -0.0165954 -0.1293789 0.0007663 1.0591709 0.0027164 -0.1238623 -0.0061017 1.1963417 14 Rb 1.1005980 0.0883493 -0.0623369 0.0709875 1.2108690 -0.1134036 -0.0672154 -0.1042171 1.1963417 15 Rb 1.1143064 -0.0789021 -0.0670419 -0.0962638 1.1971606 0.1106872 -0.0566469 0.1103188 1.1963417 16 Rb 1.2522961 0.0165954 0.1293789 -0.0007663 1.0591709 0.0027164 0.1238623 -0.0061017 1.1963417 17 Rb 1.1143064 0.0789021 0.0670419 0.0962638 1.1971606 0.1106872 0.0566469 0.1103188 1.1963417 18 Rb 1.1005980 -0.0883493 0.0623369 -0.0709875 1.2108690 -0.1134036 0.0672154 -0.1042171 1.1963417 19 Rb 1.2522961 -0.0165954 -0.1293789 0.0007663 1.0591709 0.0027164 -0.1238623 -0.0061017 1.1963417 20 Rb 1.1005980 0.0883493 -0.0623369 0.0709875 1.2108690 -0.1134036 -0.0672154 -0.1042171 1.1963417 21 Rb 1.1143064 -0.0789021 -0.0670419 -0.0962638 1.1971606 0.1106872 -0.0566469 0.1103188 1.1963417 22 Rb 1.2522961 0.0165954 0.1293789 -0.0007663 1.0591709 0.0027164 0.1238623 -0.0061017 1.1963417 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzy) 0.00000000 (zzy) 0.00000000 (zyz) 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 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 299, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.143 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 10.455 6.036 10.323) 15.884 0.323 ( 12.463 7.195 9.168) 17.063 0.532 ( 17.557 10.136 19.627) 28.217 0.862 ( 1.109 0.640 4.067) 4.264 0.867 ( 3.551 2.050 1.291) 4.298 1.294 ( -0.645 -0.372 -4.183) 4.249 1.296 ( -0.807 -0.466 -1.477) 1.747 1.393 ( -0.126 -0.073 3.876) 3.879 1.414 ( -2.525 -1.458 -0.492) 2.956 1.427 ( -3.323 -1.919 1.481) 4.113 1.544 ( 1.039 0.600 -3.123) 3.345 1.602 ( -1.362 -0.786 -7.016) 7.190 1.631 ( -0.856 -0.494 -4.718) 4.820 1.730 ( -1.627 -0.939 2.943) 3.491 1.778 ( 1.651 0.953 2.914) 3.482 1.815 ( -2.893 -1.670 -3.838) 5.088 2.040 ( -2.375 -1.371 -2.223) 3.531 2.040 ( -2.045 -1.181 -0.646) 2.448 2.096 ( 0.517 0.298 5.956) 5.985 2.098 ( 0.923 0.533 -1.081) 1.518 2.153 ( 3.274 1.890 2.708) 4.650 2.279 ( 1.253 0.724 -0.749) 1.629 2.361 ( 0.600 0.346 0.165) 0.712 2.367 ( -0.487 -0.281 -0.404) 0.692 2.369 ( -1.671 -0.965 2.019) 2.793 2.399 ( -0.162 -0.093 -3.586) 3.590 2.425 ( 3.309 1.910 0.699) 3.884 2.427 ( 1.430 0.826 0.943) 1.902 2.475 ( -3.231 -1.865 1.542) 4.037 2.478 ( -2.204 -1.272 -3.703) 4.494 2.526 ( -1.465 -0.846 0.774) 1.860 2.537 ( 1.384 0.799 0.510) 1.678 2.577 ( -1.683 -0.972 -2.172) 2.914 2.608 ( 0.425 0.245 0.094) 0.499 2.624 ( -1.249 -0.721 -0.380) 1.492 2.630 ( 0.283 0.163 2.317) 2.340 2.656 ( 0.751 0.434 -0.620) 1.067 2.705 ( -0.319 -0.184 -7.684) 7.693 2.765 ( 3.011 1.738 -0.873) 3.584 2.838 ( 0.602 0.347 -0.964) 1.188 2.918 ( -0.218 -0.126 2.731) 2.743 2.921 ( -1.102 -0.636 1.847) 2.243 3.012 ( -0.333 -0.192 0.298) 0.487 3.016 ( 1.143 0.660 -1.357) 1.892 3.072 ( -0.029 -0.017 2.650) 2.650 3.261 ( -1.720 -0.993 -3.028) 3.622 3.340 ( 0.787 0.454 -0.245) 0.941 3.349 ( 1.288 0.743 0.770) 1.674 3.427 ( -1.642 -0.948 2.713) 3.309 3.455 ( 0.260 0.150 0.319) 0.438 3.474 ( 0.592 0.342 -0.067) 0.687 3.477 ( 0.550 0.318 0.326) 0.714 3.531 ( -0.599 -0.346 -0.047) 0.694 3.744 ( -0.605 -0.349 -2.920) 3.003 3.783 ( -2.991 -1.727 -2.435) 4.226 3.789 ( -2.800 -1.617 -1.795) 3.699 4.009 ( -0.356 -0.205 3.291) 3.316 4.051 ( 16.615 9.593 -25.971) 32.289 5.037 ( 1.218 0.703 -2.097) 2.525 5.076 ( -16.394 -9.465 26.669) 32.704 8.044 ( 1.608 0.928 1.500) 2.387 8.115 ( 5.293 3.056 -5.422) 8.170 8.244 ( -1.773 -1.024 0.553) 2.121 8.301 ( -0.924 -0.534 4.849) 4.965 8.475 ( 4.592 2.651 -1.191) 5.435 9.036 ( -5.268 -3.041 3.906) 7.229 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 9.065 5.233 8.949) 13.771 0.624 ( 10.993 6.347 8.108) 15.063 0.901 ( -1.321 -0.763 1.034) 1.843 0.940 ( 1.903 1.099 0.223) 2.209 1.014 ( 14.189 8.192 16.987) 23.601 1.258 ( -0.027 -0.016 0.810) 0.810 1.270 ( 0.048 0.028 -1.805) 1.806 1.353 ( -3.478 -2.008 0.559) 4.055 1.353 ( -3.827 -2.210 0.018) 4.419 1.436 ( 1.230 0.710 0.019) 1.421 1.490 ( -1.946 -1.123 -8.280) 8.580 1.533 ( 0.377 0.217 -4.349) 4.371 1.556 ( -1.586 -0.916 -3.246) 3.727 1.661 ( -5.096 -2.942 -0.968) 5.963 1.801 ( 0.392 0.226 2.951) 2.985 1.837 ( 0.347 0.201 4.205) 4.224 1.963 ( -1.678 -0.969 -4.620) 5.010 1.977 ( -2.452 -1.415 -3.348) 4.385 2.114 ( 1.693 0.977 0.382) 1.991 2.181 ( 3.011 1.738 3.816) 5.162 2.234 ( -0.294 -0.170 6.181) 6.190 2.298 ( 2.182 1.260 -1.878) 3.143 2.316 ( -4.909 -2.834 -3.420) 6.620 2.340 ( -3.912 -2.258 1.656) 4.811 2.373 ( 0.962 0.555 -1.192) 1.629 2.373 ( 0.653 0.377 -1.544) 1.718 2.389 ( 0.115 0.067 -0.637) 0.651 2.436 ( -2.825 -1.631 2.014) 3.833 2.459 ( 0.924 0.533 -0.184) 1.082 2.499 ( 2.600 1.501 -0.579) 3.058 2.513 ( -1.220 -0.704 -2.358) 2.747 2.518 ( -1.523 -0.879 -0.415) 1.807 2.555 ( 1.024 0.591 1.390) 1.825 2.570 ( -0.886 -0.511 -4.356) 4.474 2.626 ( 2.847 1.644 -2.079) 3.890 2.629 ( -1.876 -1.083 0.436) 2.210 2.670 ( -1.074 -0.620 2.215) 2.538 2.703 ( 2.981 1.721 2.278) 4.127 2.781 ( 0.783 0.452 -3.635) 3.745 2.817 ( -1.065 -0.615 -1.147) 1.682 2.904 ( -1.429 -0.825 -0.193) 1.661 2.931 ( 0.242 0.140 -1.669) 1.692 3.018 ( 0.064 0.037 1.962) 1.963 3.035 ( 0.949 0.548 0.841) 1.381 3.106 ( -0.139 -0.080 3.879) 3.882 3.198 ( -0.924 -0.534 -3.811) 3.958 3.365 ( 1.854 1.070 0.403) 2.178 3.385 ( 1.657 0.957 0.074) 1.915 3.430 ( -0.586 -0.338 1.685) 1.816 3.465 ( 0.074 0.043 0.240) 0.255 3.494 ( 0.889 0.513 0.427) 1.112 3.495 ( 2.005 1.158 0.663) 2.409 3.521 ( -0.646 -0.373 0.488) 0.891 3.683 ( -3.851 -2.223 -2.129) 4.930 3.693 ( -3.411 -1.969 -2.089) 4.458 3.704 ( -1.835 -1.059 -4.403) 4.886 4.042 ( -1.370 -0.791 5.442) 5.667 4.068 ( 7.336 4.235 -11.267) 14.096 5.040 ( 2.908 1.679 -4.163) 5.348 5.065 ( -8.123 -4.690 12.287) 15.458 8.095 ( 2.050 1.184 1.828) 2.991 8.162 ( 4.641 2.679 -3.091) 6.186 8.211 ( -1.534 -0.885 -0.540) 1.851 8.295 ( -4.324 -2.497 3.249) 5.957 8.613 ( 9.403 5.429 2.090) 11.057 8.954 ( -6.547 -3.780 -0.041) 7.560 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -5.465 -3.155 -5.108) 8.118 0.793 ( 5.465 3.155 5.108) 8.118 0.871 ( -6.105 -3.525 -4.609) 8.422 0.871 ( 6.105 3.525 4.609) 8.422 1.259 ( 0.475 0.274 -2.464) 2.524 1.259 ( -0.475 -0.274 2.464) 2.524 1.342 ( 1.173 0.677 -3.371) 3.633 1.342 ( -1.173 -0.677 3.371) 3.633 1.380 ( -6.191 -3.574 -5.086) 8.773 1.380 ( 6.191 3.574 5.086) 8.773 1.412 ( -0.901 -0.520 -5.475) 5.573 1.412 ( 0.901 0.520 5.475) 5.573 1.573 ( -4.131 -2.385 -0.150) 4.773 1.573 ( 4.131 2.385 0.150) 4.773 1.853 ( -2.579 -1.489 0.246) 2.989 1.853 ( 2.579 1.489 -0.246) 2.989 1.914 ( -1.863 -1.076 1.328) 2.528 1.914 ( 1.863 1.076 -1.328) 2.528 2.177 ( -3.664 -2.115 -2.839) 5.095 2.177 ( 3.664 2.115 2.839) 5.095 2.272 ( -4.461 -2.576 -0.246) 5.157 2.272 ( 4.461 2.576 0.246) 5.157 2.297 ( 1.839 1.062 -5.523) 5.917 2.297 ( -1.839 -1.062 5.523) 5.917 2.377 ( 0.424 0.245 -0.434) 0.654 2.377 ( -0.424 -0.245 0.434) 0.654 2.410 ( -1.379 -0.796 0.118) 1.597 2.410 ( 1.379 0.796 -0.118) 1.597 2.473 ( -0.596 -0.344 -0.447) 0.821 2.473 ( 0.596 0.344 0.447) 0.821 2.492 ( 0.602 0.347 -2.168) 2.277 2.492 ( -0.602 -0.347 2.168) 2.277 2.573 ( -2.836 -1.637 1.641) 3.662 2.573 ( 2.836 1.637 -1.641) 3.662 2.623 ( -1.698 -0.981 -0.722) 2.090 2.623 ( 1.698 0.981 0.722) 2.090 2.715 ( -2.480 -1.432 -3.672) 4.656 2.715 ( 2.480 1.432 3.672) 4.656 2.776 ( -2.511 -1.450 -1.238) 3.152 2.776 ( 2.511 1.450 1.238) 3.152 2.904 ( -0.725 -0.419 -1.240) 1.496 2.904 ( 0.725 0.419 1.240) 1.496 3.042 ( -0.704 -0.406 -0.190) 0.835 3.042 ( 0.704 0.406 0.190) 0.835 3.148 ( 0.058 0.033 -4.406) 4.407 3.148 ( -0.058 -0.033 4.406) 4.407 3.395 ( -0.194 -0.112 -0.810) 0.840 3.395 ( 0.194 0.112 0.810) 0.840 3.448 ( -0.993 -0.573 -1.010) 1.528 3.448 ( 0.993 0.573 1.010) 1.528 3.514 ( -0.892 -0.515 0.063) 1.031 3.514 ( 0.892 0.515 -0.063) 1.031 3.574 ( -5.041 -2.911 -1.775) 6.086 3.574 ( 5.041 2.911 1.775) 6.086 3.655 ( 0.648 0.374 -2.423) 2.536 3.655 ( -0.648 -0.374 2.423) 2.536 4.067 ( 3.574 2.064 -7.222) 8.318 4.067 ( -3.574 -2.064 7.222) 8.318 5.051 ( 5.008 2.892 -7.045) 9.115 5.051 ( -5.008 -2.892 7.045) 9.115 8.150 ( -1.807 -1.043 -1.857) 2.793 8.150 ( 1.807 1.043 1.857) 2.793 8.238 ( -4.788 -2.765 1.977) 5.872 8.238 ( 4.788 2.765 -1.977) 5.872 8.805 ( -8.791 -5.075 -2.278) 10.403 8.805 ( 8.791 5.075 2.278) 10.403 ======================= Grid point 8 (5/32) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -0.000 7.754 13.651) 15.699 0.447 ( -0.000 9.438 13.101) 16.147 0.779 ( -0.000 12.873 25.365) 28.445 0.871 ( -0.000 -0.638 5.673) 5.709 0.943 ( -0.000 5.151 4.378) 6.761 1.250 ( 0.000 0.592 -4.140) 4.182 1.269 ( 0.000 -0.950 -3.004) 3.150 1.396 ( -0.000 -4.717 0.888) 4.800 1.437 ( -0.000 -2.297 3.030) 3.803 1.461 ( 0.000 -0.974 -8.682) 8.736 1.485 ( -0.000 0.362 2.087) 2.118 1.530 ( 0.000 -1.732 -4.988) 5.280 1.578 ( 0.000 0.900 -5.666) 5.737 1.763 ( -0.000 -3.475 -0.045) 3.475 1.797 ( -0.000 -0.452 2.339) 2.382 1.804 ( -0.000 2.074 2.488) 3.239 1.999 ( 0.000 -3.190 -3.718) 4.899 2.004 ( 0.000 -2.362 -3.806) 4.479 2.106 ( 0.000 1.776 -1.469) 2.305 2.116 ( 0.000 4.135 -1.023) 4.260 2.240 ( -0.000 -0.293 12.083) 12.087 2.263 ( 0.000 0.387 -1.846) 1.886 2.338 ( -0.000 -2.939 0.104) 2.941 2.350 ( 0.000 -0.730 -1.134) 1.349 2.389 ( 0.000 0.858 -0.491) 0.989 2.408 ( 0.000 1.079 -1.259) 1.658 2.429 ( 0.000 -0.752 -2.004) 2.140 2.437 ( -0.000 2.365 4.164) 4.789 2.452 ( 0.000 -2.051 -0.524) 2.117 2.502 ( 0.000 -1.281 -2.720) 3.007 2.516 ( 0.000 -2.438 -0.631) 2.519 2.531 ( -0.000 0.491 1.790) 1.856 2.562 ( 0.000 0.448 -3.319) 3.349 2.599 ( -0.000 1.900 0.911) 2.107 2.612 ( 0.000 0.093 -0.209) 0.229 2.621 ( 0.000 0.188 -2.483) 2.490 2.656 ( -0.000 -0.095 1.708) 1.711 2.706 ( -0.000 -0.257 0.558) 0.614 2.737 ( 0.000 0.113 -0.246) 0.270 2.846 ( 0.000 3.677 -2.490) 4.440 2.908 ( 0.000 -0.008 -1.571) 1.571 2.938 ( 0.000 -1.943 -0.681) 2.059 2.981 ( 0.000 -1.121 -1.346) 1.752 3.025 ( 0.000 1.546 -0.826) 1.753 3.098 ( -0.000 -0.722 5.165) 5.215 3.215 ( 0.000 -1.191 -5.061) 5.199 3.332 ( 0.000 0.180 -0.111) 0.211 3.353 ( -0.000 1.107 0.277) 1.141 3.458 ( -0.000 -3.158 2.529) 4.046 3.464 ( -0.000 0.741 0.581) 0.942 3.468 ( 0.000 0.265 -0.399) 0.479 3.476 ( 0.000 0.644 -0.150) 0.661 3.530 ( 0.000 -0.525 -0.197) 0.560 3.691 ( 0.000 2.068 -6.175) 6.512 3.747 ( 0.000 -3.223 -2.789) 4.263 3.763 ( 0.000 -3.178 -3.024) 4.387 3.903 ( 0.000 13.354 -6.701) 14.941 4.056 ( -0.000 -0.242 5.587) 5.592 5.001 ( 0.000 0.966 -4.297) 4.404 5.249 ( -0.000 -13.576 8.319) 15.922 8.035 ( -0.000 0.405 1.065) 1.140 8.092 ( 0.000 4.247 -0.437) 4.270 8.249 ( -0.000 -4.942 1.549) 5.180 8.402 ( -0.000 5.380 8.369) 9.949 8.427 ( 0.000 2.460 -4.144) 4.819 9.077 ( -0.000 -4.258 1.006) 4.375 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 4.057 6.268 11.520) 13.728 0.676 ( 4.973 7.377 10.655) 13.880 0.933 ( -2.227 -0.693 5.020) 5.536 0.989 ( -2.740 1.986 1.664) 3.772 1.155 ( 4.832 8.365 19.327) 21.606 1.228 ( 0.977 -0.509 -2.600) 2.823 1.243 ( 2.486 1.151 -1.599) 3.172 1.335 ( -0.993 -1.454 -8.189) 8.376 1.376 ( -0.762 -3.762 -1.274) 4.044 1.388 ( 0.165 -2.383 -1.322) 2.730 1.475 ( -2.647 0.759 -0.940) 2.910 1.529 ( -0.455 0.251 -0.435) 0.677 1.534 ( -1.432 -0.163 0.678) 1.592 1.706 ( -4.139 -3.562 1.136) 5.578 1.819 ( -0.010 1.298 0.184) 1.311 1.854 ( 2.029 1.696 -0.359) 2.669 1.924 ( -1.357 -2.754 -3.647) 4.767 1.951 ( -0.270 -2.341 -1.280) 2.681 2.097 ( 0.789 1.068 -0.579) 1.449 2.164 ( 2.866 3.989 -1.290) 5.079 2.233 ( 1.067 -3.065 -4.464) 5.519 2.294 ( -2.890 -3.740 -4.998) 6.879 2.322 ( 0.275 -2.112 0.427) 2.173 2.338 ( -0.699 -0.726 4.646) 4.754 2.372 ( 0.089 0.452 3.190) 3.223 2.389 ( -0.566 0.623 -1.075) 1.365 2.406 ( -1.014 0.888 0.232) 1.368 2.444 ( -0.308 -1.268 -3.018) 3.288 2.456 ( -0.055 -0.817 2.236) 2.382 2.491 ( 0.829 -0.401 1.108) 1.441 2.513 ( -1.252 1.332 -1.037) 2.102 2.533 ( -1.773 0.755 1.175) 2.257 2.556 ( -2.746 0.482 -1.183) 3.028 2.576 ( 1.111 1.078 3.724) 4.033 2.620 ( 0.469 -0.114 0.903) 1.024 2.644 ( -0.365 -0.412 1.115) 1.244 2.692 ( 3.459 2.520 0.726) 4.341 2.705 ( -1.947 -0.785 1.176) 2.406 2.747 ( 0.838 1.049 -1.129) 1.754 2.812 ( -1.230 -0.268 -2.272) 2.598 2.888 ( 0.723 -1.048 -2.779) 3.056 2.897 ( 0.511 -0.417 -3.970) 4.024 2.982 ( 2.556 -2.679 0.184) 3.707 3.023 ( 1.131 -0.428 -2.320) 2.617 3.156 ( -0.366 1.545 -1.214) 1.998 3.165 ( -0.147 1.742 1.172) 2.105 3.351 ( 2.138 0.945 0.566) 2.405 3.370 ( 1.221 0.749 -0.214) 1.449 3.453 ( -0.826 -1.278 1.472) 2.117 3.467 ( 0.332 0.951 -0.709) 1.232 3.480 ( 0.962 0.376 -0.263) 1.066 3.486 ( 0.649 0.280 0.168) 0.727 3.523 ( 0.002 -0.721 -0.116) 0.730 3.647 ( 0.306 0.692 -4.788) 4.847 3.685 ( -2.488 -4.345 -2.125) 5.440 3.690 ( -1.154 -2.355 -1.423) 2.984 3.952 ( 3.539 6.759 -4.921) 9.079 4.118 ( -0.641 -0.325 7.067) 7.104 4.963 ( 1.610 1.145 -6.393) 6.692 5.198 ( -4.595 -7.042 5.118) 9.843 8.074 ( 3.272 -0.140 1.154) 3.473 8.129 ( 1.422 3.277 -0.009) 3.572 8.213 ( -1.370 -4.882 1.050) 5.178 8.364 ( -4.084 1.560 -2.086) 4.844 8.595 ( 6.105 6.747 6.888) 11.412 9.013 ( -5.531 -3.276 -0.184) 6.431 ======================= Grid point 10 (7/32) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -1.884 0.394 1.588) 2.495 0.843 ( -4.995 0.730 1.541) 5.278 0.898 ( 3.634 3.398 6.756) 8.391 0.922 ( -7.908 -1.658 -0.196) 8.082 1.205 ( 1.086 -1.113 -3.530) 3.857 1.239 ( 2.268 -1.605 -1.707) 3.261 1.281 ( 1.534 0.634 -2.265) 2.808 1.310 ( 0.542 -2.690 -3.319) 4.306 1.357 ( -2.281 0.906 -3.749) 4.481 1.441 ( -0.558 0.685 5.016) 5.093 1.471 ( -3.026 1.834 3.119) 4.717 1.513 ( -0.517 3.723 10.006) 10.689 1.551 ( 2.810 0.277 2.073) 3.503 1.621 ( -5.572 -2.973 0.156) 6.317 1.812 ( 0.825 1.334 -3.952) 4.252 1.822 ( -0.314 -0.468 -7.046) 7.068 1.903 ( 1.566 -0.934 2.226) 2.877 1.966 ( -0.455 0.957 5.270) 5.376 2.133 ( 0.126 -4.159 -5.471) 6.874 2.146 ( 4.844 -0.663 0.765) 4.948 2.200 ( 1.168 0.773 -4.363) 4.583 2.232 ( 2.479 2.462 -2.860) 4.515 2.305 ( -1.938 -0.550 0.055) 2.015 2.348 ( -1.099 -1.764 1.700) 2.685 2.370 ( 0.780 1.577 -2.039) 2.693 2.385 ( -0.662 0.275 -0.656) 0.972 2.405 ( -0.645 -0.357 -0.319) 0.803 2.434 ( -2.165 -0.002 2.451) 3.270 2.478 ( 0.307 -1.415 4.486) 4.713 2.492 ( -1.128 -0.580 0.644) 1.423 2.505 ( -0.343 0.817 0.661) 1.106 2.533 ( -0.019 0.009 1.662) 1.662 2.552 ( 0.543 1.472 0.672) 1.707 2.608 ( -1.458 -0.024 -0.851) 1.688 2.639 ( -0.046 -0.993 4.575) 4.682 2.647 ( -1.678 -0.392 1.065) 2.026 2.691 ( -1.983 -1.772 -1.905) 3.271 2.721 ( 1.856 1.310 3.497) 4.170 2.763 ( 1.675 3.168 -2.003) 4.105 2.790 ( -0.835 0.733 -1.442) 1.820 2.878 ( 2.116 -1.119 -1.753) 2.967 2.893 ( 3.366 -0.583 0.627) 3.473 2.981 ( 1.490 -2.389 -3.780) 4.714 3.003 ( 2.564 -2.131 -1.871) 3.823 3.123 ( -0.843 3.137 -4.534) 5.577 3.205 ( -1.326 1.705 3.051) 3.738 3.382 ( 0.976 -0.070 -0.421) 1.066 3.402 ( 1.044 0.929 1.128) 1.796 3.449 ( -1.450 -0.561 -1.872) 2.433 3.454 ( 0.106 -0.045 0.785) 0.794 3.494 ( 1.293 0.362 -0.949) 1.644 3.502 ( 1.098 -0.167 -1.107) 1.568 3.528 ( 2.819 -1.353 -0.441) 3.158 3.587 ( -2.143 -1.238 -1.260) 2.777 3.641 ( 0.317 0.293 0.284) 0.517 3.675 ( 0.772 -0.653 1.539) 1.841 3.983 ( 2.686 2.806 -4.114) 5.658 4.181 ( -1.813 -0.472 8.708) 8.907 4.922 ( 2.988 1.148 -9.062) 9.611 5.142 ( -4.283 -3.599 3.201) 6.445 8.127 ( 2.539 -1.619 0.574) 3.065 8.156 ( -0.351 -2.624 2.118) 3.390 8.192 ( 2.348 3.222 -2.049) 4.483 8.298 ( -4.238 0.135 -1.086) 4.376 8.787 ( 5.561 5.572 4.941) 9.294 8.880 ( -9.537 -3.278 -1.143) 10.149 ======================= Grid point 11 (8/32) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -12.568 -2.403 -3.852) 13.363 0.700 ( -14.126 -2.947 -3.334) 14.811 0.867 ( -0.211 -1.851 -1.132) 2.180 1.027 ( -4.122 2.889 4.504) 6.754 1.057 ( -16.845 -3.296 -6.629) 18.399 1.230 ( 0.920 -1.607 -1.528) 2.401 1.241 ( 3.963 -0.150 -2.612) 4.748 1.299 ( 2.680 0.339 -0.040) 2.702 1.332 ( 3.510 2.922 -0.115) 4.569 1.472 ( -3.241 -0.887 1.702) 3.767 1.541 ( 1.927 -0.288 4.400) 4.812 1.565 ( 0.265 0.787 1.137) 1.408 1.591 ( 1.000 1.429 4.468) 4.796 1.654 ( 2.462 0.502 4.575) 5.219 1.753 ( 0.548 -0.523 -4.955) 5.012 1.790 ( 1.098 0.774 -3.399) 3.655 1.948 ( 3.102 -0.798 0.767) 3.293 2.026 ( -0.702 1.693 3.977) 4.379 2.067 ( 1.577 -1.986 -4.447) 5.119 2.150 ( -0.873 1.085 -3.217) 3.505 2.228 ( 5.228 -1.350 0.234) 5.405 2.260 ( -2.548 0.259 -0.914) 2.719 2.304 ( 3.280 1.559 1.003) 3.768 2.332 ( -0.500 0.326 0.281) 0.659 2.376 ( -0.161 -1.125 0.039) 1.137 2.387 ( 1.958 -0.041 -0.019) 1.959 2.400 ( 1.762 1.396 0.093) 2.250 2.435 ( -2.117 1.052 2.096) 3.160 2.477 ( -1.428 -0.647 0.290) 1.595 2.504 ( -0.621 -2.047 2.224) 3.086 2.521 ( -0.582 -1.019 0.725) 1.379 2.538 ( -0.159 0.251 0.700) 0.761 2.562 ( -0.075 0.324 -0.635) 0.717 2.597 ( -1.081 1.823 1.632) 2.675 2.631 ( -1.024 0.170 -1.512) 1.834 2.641 ( -0.304 1.869 0.501) 1.959 2.692 ( -2.284 -0.603 -2.357) 3.336 2.719 ( -0.194 0.915 4.982) 5.069 2.800 ( 0.661 -2.774 1.002) 3.022 2.823 ( 2.879 0.826 4.216) 5.172 2.863 ( 1.523 -1.803 -4.098) 4.729 2.936 ( -0.286 0.152 -3.460) 3.475 2.955 ( 3.329 -0.562 1.759) 3.807 3.016 ( 2.932 0.076 -1.555) 3.319 3.088 ( -0.799 2.260 -3.409) 4.167 3.224 ( -0.791 0.597 1.825) 2.077 3.373 ( -1.075 -1.288 -0.415) 1.728 3.396 ( -1.905 -0.766 -0.422) 2.096 3.410 ( 0.004 -0.391 -1.305) 1.362 3.463 ( 0.138 0.167 -0.362) 0.421 3.491 ( -0.221 -0.424 -0.728) 0.871 3.495 ( -0.861 -0.748 -0.753) 1.366 3.505 ( 1.209 0.231 -0.511) 1.333 3.647 ( 5.747 0.987 1.937) 6.145 3.682 ( 3.036 1.226 1.572) 3.632 3.715 ( 2.182 0.017 1.527) 2.663 3.984 ( 1.431 0.717 -2.856) 3.274 4.254 ( -2.292 -0.319 11.357) 11.590 4.860 ( 3.164 0.729 -12.274) 12.696 5.098 ( -3.268 -1.455 1.613) 3.924 8.095 ( -2.015 -2.254 -0.431) 3.054 8.196 ( 2.618 -2.256 2.982) 4.564 8.229 ( -0.552 0.970 -0.860) 1.409 8.242 ( -0.514 2.932 -2.186) 3.693 8.702 ( -11.202 -2.741 -1.047) 11.580 8.920 ( 4.127 3.027 1.676) 5.385 ======================= Grid point 12 (9/32) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( -14.814 -0.000 0.000) 14.814 0.459 ( -16.607 -0.000 0.000) 16.607 0.705 ( -24.779 -0.000 0.000) 24.779 0.837 ( -0.857 -0.000 0.000) 0.857 0.951 ( -8.427 -0.000 0.000) 8.427 1.277 ( 3.388 0.000 -0.000) 3.388 1.284 ( 4.551 0.000 -0.000) 4.551 1.354 ( 4.421 0.000 -0.000) 4.421 1.398 ( 3.574 0.000 -0.000) 3.574 1.405 ( -4.378 -0.000 0.000) 4.378 1.563 ( -0.586 -0.000 0.000) 0.586 1.619 ( 3.514 0.000 -0.000) 3.514 1.659 ( 0.890 0.000 -0.000) 0.890 1.686 ( 0.926 0.000 -0.000) 0.926 1.754 ( 2.864 0.000 -0.000) 2.864 1.800 ( 2.643 0.000 -0.000) 2.643 1.983 ( 2.815 0.000 -0.000) 2.815 2.050 ( 0.391 0.000 -0.000) 0.391 2.054 ( 1.329 0.000 -0.000) 1.329 2.129 ( -1.160 -0.000 0.000) 1.160 2.192 ( -5.026 -0.000 0.000) 5.026 2.298 ( -1.493 -0.000 0.000) 1.493 2.300 ( 5.197 0.000 -0.000) 5.197 2.366 ( -0.408 -0.000 0.000) 0.408 2.376 ( 1.697 0.000 -0.000) 1.697 2.414 ( 1.184 0.000 -0.000) 1.184 2.440 ( -1.418 -0.000 0.000) 1.418 2.441 ( -0.076 -0.000 0.000) 0.076 2.452 ( 0.582 0.000 -0.000) 0.582 2.480 ( 0.596 0.000 -0.000) 0.596 2.508 ( -0.421 -0.000 0.000) 0.421 2.571 ( 0.749 0.000 -0.000) 0.749 2.571 ( 1.367 0.000 -0.000) 1.367 2.594 ( -1.829 -0.000 0.000) 1.829 2.597 ( -1.054 -0.000 0.000) 1.054 2.625 ( -1.174 -0.000 0.000) 1.174 2.685 ( 0.306 0.000 -0.000) 0.306 2.766 ( -0.615 -0.000 0.000) 0.615 2.804 ( 0.440 0.000 -0.000) 0.440 2.819 ( 0.103 0.000 -0.000) 0.103 2.891 ( 1.513 0.000 -0.000) 1.513 2.903 ( -0.177 -0.000 0.000) 0.177 2.995 ( 1.460 0.000 -0.000) 1.460 3.030 ( 0.827 0.000 -0.000) 0.827 3.065 ( -2.010 -0.000 0.000) 2.010 3.246 ( 2.473 0.000 -0.000) 2.473 3.350 ( -0.980 -0.000 0.000) 0.980 3.360 ( -1.925 -0.000 0.000) 1.925 3.407 ( 0.341 0.000 -0.000) 0.341 3.459 ( -0.350 -0.000 0.000) 0.350 3.481 ( -0.770 -0.000 0.000) 0.770 3.482 ( -0.506 -0.000 0.000) 0.506 3.521 ( 1.171 0.000 -0.000) 1.171 3.735 ( 3.938 0.000 -0.000) 3.938 3.751 ( 4.465 0.000 -0.000) 4.465 3.755 ( 3.130 0.000 -0.000) 3.130 3.983 ( 0.781 0.000 -0.000) 0.781 4.339 ( 0.589 0.000 -0.000) 0.589 4.780 ( -0.022 -0.000 0.000) 0.022 5.066 ( -2.156 -0.000 0.000) 2.156 8.053 ( -2.203 -0.000 0.000) 2.203 8.186 ( -2.874 -0.000 0.000) 2.874 8.246 ( 1.879 0.000 -0.000) 1.879 8.251 ( 0.763 0.000 -0.000) 0.763 8.550 ( -8.383 -0.000 0.000) 8.383 8.982 ( 2.768 0.000 -0.000) 2.768 ======================= Grid point 15 (10/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -0.000 5.586 10.470) 11.867 0.794 ( -0.000 4.408 7.757) 8.922 1.024 ( 0.000 -0.120 -0.603) 0.615 1.053 ( -0.000 1.781 9.737) 9.898 1.172 ( 0.000 -1.516 -5.795) 5.990 1.202 ( -0.000 0.179 0.057) 0.188 1.224 ( 0.000 -2.323 -7.566) 7.914 1.264 ( 0.000 -2.625 -5.095) 5.732 1.415 ( -0.000 7.561 14.840) 16.655 1.435 ( -0.000 -0.458 6.440) 6.456 1.477 ( 0.000 0.579 -4.280) 4.319 1.513 ( -0.000 -1.223 2.542) 2.821 1.596 ( -0.000 0.415 2.436) 2.471 1.717 ( -0.000 -3.160 0.054) 3.160 1.806 ( 0.000 1.555 -4.756) 5.004 1.816 ( 0.000 1.282 -4.460) 4.641 1.890 ( -0.000 -2.450 0.518) 2.505 1.955 ( -0.000 -1.689 4.724) 5.017 2.091 ( 0.000 2.485 -2.725) 3.688 2.135 ( 0.000 -4.253 -6.853) 8.065 2.165 ( 0.000 2.841 0.237) 2.851 2.229 ( 0.000 -2.233 -5.956) 6.361 2.322 ( -0.000 -0.802 1.469) 1.674 2.351 ( 0.000 -0.879 -1.986) 2.172 2.358 ( -0.000 0.274 1.258) 1.288 2.398 ( 0.000 0.779 -0.848) 1.152 2.424 ( 0.000 0.485 -0.659) 0.819 2.467 ( -0.000 -0.537 2.809) 2.860 2.484 ( -0.000 -1.978 2.514) 3.199 2.490 ( -0.000 -0.090 6.671) 6.671 2.512 ( 0.000 0.144 -2.182) 2.187 2.561 ( 0.000 0.010 -0.915) 0.915 2.578 ( -0.000 -0.755 0.043) 0.756 2.597 ( 0.000 0.817 -0.595) 1.011 2.644 ( -0.000 1.889 4.548) 4.925 2.655 ( -0.000 -2.815 1.488) 3.184 2.696 ( -0.000 2.973 1.376) 3.276 2.739 ( -0.000 0.235 2.092) 2.105 2.747 ( 0.000 2.059 -0.364) 2.090 2.760 ( 0.000 -4.702 -4.009) 6.179 2.832 ( 0.000 -0.771 -3.672) 3.752 2.838 ( 0.000 0.808 -5.289) 5.351 2.940 ( 0.000 -2.744 -0.549) 2.798 2.980 ( 0.000 -0.773 -3.044) 3.141 3.137 ( 0.000 3.281 -4.127) 5.272 3.230 ( -0.000 2.545 4.140) 4.859 3.345 ( -0.000 1.465 0.506) 1.550 3.364 ( 0.000 0.476 -0.379) 0.609 3.451 ( 0.000 -0.549 -0.404) 0.682 3.466 ( -0.000 -0.926 0.364) 0.995 3.468 ( 0.000 0.994 -1.648) 1.924 3.485 ( -0.000 -0.697 0.149) 0.713 3.519 ( 0.000 0.249 -0.168) 0.300 3.612 ( 0.000 1.158 -2.770) 3.002 3.650 ( 0.000 -4.590 -0.756) 4.652 3.669 ( 0.000 -1.775 -0.413) 1.822 3.939 ( 0.000 4.614 -2.806) 5.401 4.200 ( -0.000 0.192 7.544) 7.546 4.886 ( 0.000 0.569 -7.316) 7.338 5.213 ( -0.000 -5.020 2.003) 5.405 8.063 ( -0.000 -0.005 1.009) 1.009 8.145 ( -0.000 2.013 0.635) 2.111 8.192 ( -0.000 -5.531 1.034) 5.627 8.363 ( 0.000 2.372 -4.765) 5.323 8.701 ( -0.000 6.274 8.886) 10.878 9.027 ( 0.000 -2.323 -0.535) 2.384 ======================= Grid point 16 (11/32) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -0.815 -0.022 1.619) 1.813 0.923 ( -3.560 -0.413 0.539) 3.624 0.967 ( -0.597 3.271 5.832) 6.714 1.018 ( -8.563 -1.366 -2.689) 9.078 1.159 ( 0.860 -0.801 -2.571) 2.827 1.186 ( 3.018 0.502 0.673) 3.132 1.230 ( 3.017 0.475 -2.482) 3.936 1.281 ( 2.565 0.297 6.560) 7.050 1.387 ( -5.403 -0.005 -2.547) 5.973 1.494 ( -0.830 -0.794 -2.624) 2.864 1.527 ( 1.404 0.024 4.198) 4.427 1.539 ( -1.314 0.830 0.641) 1.681 1.637 ( -0.594 0.704 5.283) 5.363 1.668 ( -1.248 -0.414 1.324) 1.866 1.753 ( -1.875 0.144 -4.717) 5.078 1.802 ( -1.846 1.147 0.125) 2.177 1.895 ( 0.873 -0.700 0.791) 1.370 2.000 ( 2.553 -4.661 1.320) 5.475 2.049 ( 1.133 1.533 -2.981) 3.539 2.098 ( 0.700 1.883 -0.670) 2.117 2.159 ( 0.012 -0.649 -4.112) 4.163 2.199 ( 2.133 1.670 0.271) 2.722 2.332 ( 0.359 -0.306 0.872) 0.991 2.339 ( -0.346 0.386 -0.468) 0.698 2.361 ( 0.018 -0.081 0.061) 0.103 2.398 ( -2.147 0.999 -0.780) 2.493 2.417 ( -1.988 -0.137 0.230) 2.006 2.469 ( -0.615 -1.375 1.355) 2.026 2.494 ( 0.909 0.247 -0.199) 0.963 2.501 ( 1.533 -0.130 0.562) 1.638 2.521 ( -0.226 -1.011 -1.264) 1.635 2.555 ( -2.139 -1.562 6.036) 6.592 2.582 ( -1.874 1.120 0.051) 2.184 2.602 ( 1.722 -0.531 1.047) 2.084 2.647 ( -0.042 -0.278 -1.311) 1.341 2.668 ( -0.315 -2.275 1.594) 2.796 2.689 ( 0.279 -0.318 0.886) 0.982 2.743 ( 1.741 2.316 -2.599) 3.892 2.751 ( 2.492 -0.194 -2.704) 3.682 2.771 ( 2.845 -2.035 -4.936) 6.050 2.807 ( -2.185 1.591 5.090) 5.764 2.848 ( 3.178 1.309 1.530) 3.762 2.926 ( 2.214 -2.585 -1.993) 3.944 2.945 ( 0.042 -0.456 -1.856) 1.911 3.110 ( -0.915 2.588 -4.233) 5.045 3.270 ( -1.420 1.846 2.506) 3.421 3.366 ( 0.649 -0.044 -0.260) 0.701 3.389 ( 2.430 1.199 -0.186) 2.716 3.438 ( -0.652 -0.040 -1.053) 1.239 3.458 ( -0.213 -0.494 0.187) 0.569 3.462 ( 1.348 -1.104 -0.737) 1.892 3.482 ( 0.393 -0.478 -0.236) 0.662 3.514 ( -0.749 0.278 -0.257) 0.839 3.589 ( -1.187 -0.863 -0.466) 1.540 3.638 ( 1.646 0.262 0.492) 1.738 3.662 ( 0.829 -1.233 0.342) 1.525 3.948 ( 0.963 1.849 -1.766) 2.732 4.276 ( -0.110 0.323 6.311) 6.320 4.819 ( 0.552 0.130 -6.467) 6.492 5.183 ( -2.277 -2.281 0.939) 3.357 8.088 ( 2.393 -0.632 0.498) 2.525 8.158 ( -0.641 -2.985 1.035) 3.224 8.173 ( 1.343 1.553 -0.478) 2.108 8.324 ( -1.976 1.057 -2.257) 3.181 8.831 ( 2.042 3.663 4.731) 6.322 8.964 ( -6.400 -1.407 -0.504) 6.572 ======================= Grid point 17 (12/32) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -11.598 -0.000 0.000) 11.598 0.852 ( -11.360 -0.000 0.000) 11.360 0.866 ( -2.518 -0.000 0.000) 2.518 1.106 ( 7.426 0.000 -0.000) 7.426 1.138 ( -0.448 -0.000 0.000) 0.448 1.197 ( -5.986 -0.000 0.000) 5.986 1.261 ( 3.158 0.000 -0.000) 3.158 1.263 ( -8.852 -0.000 0.000) 8.852 1.312 ( -0.803 -0.000 0.000) 0.803 1.488 ( 4.023 0.000 -0.000) 4.023 1.555 ( 2.398 0.000 -0.000) 2.398 1.562 ( -3.558 -0.000 0.000) 3.558 1.617 ( 0.482 0.000 -0.000) 0.482 1.685 ( -1.843 -0.000 0.000) 1.843 1.714 ( -0.830 -0.000 0.000) 0.830 1.767 ( -0.750 -0.000 0.000) 0.750 1.914 ( 1.882 0.000 -0.000) 1.882 2.004 ( 2.452 0.000 -0.000) 2.452 2.082 ( -2.247 -0.000 0.000) 2.247 2.122 ( 4.635 0.000 -0.000) 4.635 2.146 ( 2.714 0.000 -0.000) 2.714 2.261 ( 4.512 0.000 -0.000) 4.512 2.313 ( -3.148 -0.000 0.000) 3.148 2.347 ( -0.498 -0.000 0.000) 0.498 2.364 ( 0.612 0.000 -0.000) 0.612 2.379 ( 0.538 0.000 -0.000) 0.538 2.380 ( -1.060 -0.000 0.000) 1.060 2.466 ( -0.569 -0.000 0.000) 0.569 2.495 ( -1.813 -0.000 0.000) 1.813 2.516 ( 0.849 0.000 -0.000) 0.849 2.522 ( 1.128 0.000 -0.000) 1.128 2.553 ( -2.145 -0.000 0.000) 2.145 2.565 ( -1.281 -0.000 0.000) 1.281 2.631 ( -0.082 -0.000 0.000) 0.082 2.637 ( 0.993 0.000 -0.000) 0.993 2.661 ( -1.115 -0.000 0.000) 1.115 2.700 ( -3.224 -0.000 0.000) 3.224 2.737 ( 2.994 0.000 -0.000) 2.994 2.768 ( 2.534 0.000 -0.000) 2.534 2.769 ( 2.793 0.000 -0.000) 2.793 2.859 ( 0.649 0.000 -0.000) 0.649 2.895 ( 0.760 0.000 -0.000) 0.760 2.935 ( 5.937 0.000 -0.000) 5.937 2.951 ( 1.473 0.000 -0.000) 1.473 3.081 ( -0.663 -0.000 0.000) 0.663 3.269 ( -2.625 -0.000 0.000) 2.625 3.367 ( -0.027 -0.000 0.000) 0.027 3.392 ( 0.621 0.000 -0.000) 0.621 3.426 ( -2.228 -0.000 0.000) 2.228 3.454 ( 0.779 0.000 -0.000) 0.779 3.479 ( 1.274 0.000 -0.000) 1.274 3.487 ( 0.940 0.000 -0.000) 0.940 3.502 ( -0.841 -0.000 0.000) 0.841 3.597 ( 3.283 0.000 -0.000) 3.283 3.667 ( 1.288 0.000 -0.000) 1.288 3.685 ( 2.974 0.000 -0.000) 2.974 3.957 ( 1.060 0.000 -0.000) 1.060 4.321 ( 0.597 0.000 -0.000) 0.597 4.781 ( -0.004 -0.000 0.000) 0.004 5.143 ( -3.148 -0.000 0.000) 3.148 8.103 ( -0.478 -0.000 0.000) 0.478 8.163 ( 2.560 0.000 -0.000) 2.560 8.202 ( 2.163 0.000 -0.000) 2.163 8.282 ( -3.081 -0.000 0.000) 3.081 8.837 ( -10.819 -0.000 0.000) 10.819 8.901 ( 2.771 0.000 -0.000) 2.771 ======================= Grid point 23 (13/32) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -0.000 0.000 0.000) 0.000 0.949 ( -0.000 0.000 0.000) 0.000 1.035 ( -0.000 0.000 0.000) 0.000 1.050 ( -0.000 0.000 0.000) 0.000 1.124 ( -0.000 0.000 0.000) 0.000 1.168 ( -0.000 0.000 0.000) 0.000 1.195 ( -0.000 0.000 0.000) 0.000 1.372 ( -0.000 0.000 0.000) 0.000 1.402 ( 0.000 -0.000 -0.000) 0.000 1.414 ( -0.000 0.000 0.000) 0.000 1.538 ( -0.000 0.000 0.000) 0.000 1.602 ( 0.000 -0.000 -0.000) 0.000 1.610 ( -0.000 0.000 0.000) 0.000 1.693 ( -0.000 0.000 0.000) 0.000 1.765 ( -0.000 0.000 0.000) 0.000 1.851 ( -0.000 0.000 0.000) 0.000 1.891 ( -0.000 0.000 0.000) 0.000 1.943 ( -0.000 -0.000 0.000) 0.000 2.024 ( -0.000 -0.000 0.000) 0.000 2.117 ( 0.000 -0.000 -0.000) 0.000 2.127 ( -0.000 0.000 0.000) 0.000 2.194 ( -0.000 0.000 0.000) 0.000 2.313 ( -0.000 0.000 0.000) 0.000 2.360 ( -0.000 0.000 0.000) 0.000 2.363 ( -0.000 0.000 0.000) 0.000 2.422 ( -0.000 0.000 0.000) 0.000 2.458 ( -0.000 -0.000 0.000) 0.000 2.465 ( -0.000 0.000 0.000) 0.000 2.481 ( -0.000 0.000 0.000) 0.000 2.486 ( -0.000 0.000 0.000) 0.000 2.494 ( 0.000 -0.000 -0.000) 0.000 2.579 ( -0.000 0.000 0.000) 0.000 2.607 ( -0.000 0.000 0.000) 0.000 2.608 ( -0.000 -0.000 0.000) 0.000 2.631 ( 0.000 0.000 -0.000) 0.000 2.682 ( -0.000 0.000 0.000) 0.000 2.684 ( -0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 -0.000) 0.000 2.701 ( -0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 -0.000) 0.000 2.849 ( -0.000 0.000 0.000) 0.000 2.878 ( -0.000 0.000 0.000) 0.000 2.884 ( -0.000 0.000 0.000) 0.000 2.918 ( -0.000 0.000 0.000) 0.000 3.102 ( -0.000 0.000 0.000) 0.000 3.299 ( -0.000 0.000 0.000) 0.000 3.361 ( -0.000 0.000 0.000) 0.000 3.386 ( -0.000 0.000 0.000) 0.000 3.435 ( -0.000 -0.000 0.000) 0.000 3.439 ( -0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 -0.000) 0.000 3.476 ( -0.000 0.000 0.000) 0.000 3.518 ( -0.000 0.000 0.000) 0.000 3.605 ( -0.000 -0.000 0.000) 0.000 3.613 ( -0.000 0.000 0.000) 0.000 3.656 ( -0.000 0.000 0.000) 0.000 3.940 ( -0.000 0.000 0.000) 0.000 4.313 ( -0.000 0.000 0.000) 0.000 4.781 ( -0.000 0.000 0.000) 0.000 5.194 ( -0.000 0.000 0.000) 0.000 8.072 ( -0.000 0.000 0.000) 0.000 8.154 ( -0.000 0.000 0.000) 0.000 8.169 ( -0.000 0.000 0.000) 0.000 8.328 ( -0.000 0.000 0.000) 0.000 8.860 ( -0.000 0.000 0.000) 0.000 9.000 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 46 (14/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -0.000 0.000 15.993) 15.993 0.534 ( -0.000 0.000 15.993) 15.993 0.959 ( -0.000 0.000 7.275) 7.275 0.959 ( -0.000 0.000 7.275) 7.275 0.983 ( -0.000 0.000 28.412) 28.412 1.196 ( 0.000 -0.000 -4.180) 4.180 1.234 ( 0.000 -0.000 -4.323) 4.323 1.370 ( 0.000 -0.000 -9.297) 9.297 1.471 ( 0.000 -0.000 -4.239) 4.239 1.471 ( 0.000 -0.000 -4.239) 4.239 1.494 ( -0.000 -0.000 -0.474) 0.474 1.494 ( 0.000 -0.000 -0.474) 0.474 1.516 ( -0.000 0.000 4.914) 4.914 1.794 ( 0.000 -0.000 -0.348) 0.348 1.805 ( -0.000 -0.000 -0.261) 0.261 1.805 ( 0.000 -0.000 -0.261) 0.261 1.990 ( 0.000 -0.000 -2.751) 2.751 1.990 ( 0.000 -0.000 -2.751) 2.751 2.067 ( 0.000 -0.000 -1.226) 1.226 2.067 ( 0.000 -0.000 -1.226) 1.226 2.238 ( 0.000 -0.000 -2.908) 2.908 2.337 ( 0.000 -0.000 -1.957) 1.957 2.337 ( 0.000 -0.000 -1.957) 1.957 2.379 ( 0.000 -0.000 -1.778) 1.778 2.379 ( 0.000 -0.000 -1.778) 1.778 2.382 ( -0.000 0.000 13.012) 13.012 2.454 ( -0.000 0.000 3.506) 3.506 2.454 ( -0.000 0.000 3.506) 3.506 2.468 ( 0.000 -0.000 -5.684) 5.684 2.511 ( -0.000 0.000 0.834) 0.834 2.511 ( 0.000 -0.000 0.834) 0.834 2.551 ( -0.000 0.000 0.472) 0.472 2.551 ( -0.000 0.000 0.472) 0.472 2.569 ( 0.000 -0.000 -0.668) 0.668 2.596 ( 0.000 -0.000 -1.106) 1.106 2.596 ( 0.000 -0.000 -1.106) 1.106 2.682 ( -0.000 0.000 2.888) 2.888 2.730 ( 0.000 -0.000 -0.795) 0.795 2.730 ( 0.000 -0.000 -0.795) 0.795 2.784 ( -0.000 0.000 0.097) 0.097 2.915 ( 0.000 -0.000 -1.708) 1.708 2.915 ( 0.000 -0.000 -1.708) 1.708 2.982 ( 0.000 -0.000 -2.365) 2.365 2.982 ( 0.000 -0.000 -2.365) 2.365 3.149 ( -0.000 0.000 3.463) 3.463 3.154 ( 0.000 -0.000 -7.291) 7.291 3.335 ( -0.000 0.000 -0.110) 0.110 3.335 ( 0.000 -0.000 -0.110) 0.110 3.461 ( 0.000 -0.000 -0.867) 0.867 3.461 ( 0.000 -0.000 -0.867) 0.867 3.466 ( -0.000 0.000 0.590) 0.590 3.531 ( 0.000 -0.000 -0.336) 0.336 3.531 ( 0.000 -0.000 -0.336) 0.336 3.569 ( 0.000 -0.000 -3.076) 3.076 3.752 ( 0.000 -0.000 -2.888) 2.888 3.752 ( 0.000 -0.000 -2.888) 2.888 3.800 ( -0.000 0.000 2.134) 2.134 4.121 ( -0.000 0.000 6.459) 6.459 4.939 ( 0.000 -0.000 -5.874) 5.874 5.358 ( 0.000 -0.000 -3.631) 3.631 8.069 ( -0.000 0.000 3.111) 3.111 8.069 ( -0.000 0.000 3.111) 3.111 8.367 ( 0.000 -0.000 -3.886) 3.886 8.381 ( -0.000 0.000 5.729) 5.729 8.381 ( -0.000 0.000 5.729) 5.729 9.097 ( 0.000 -0.000 -3.000) 3.000 ======================= Grid point 47 (15/32) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 2.846 1.643 13.516) 13.909 0.732 ( 4.204 2.427 13.394) 14.246 0.989 ( -4.657 -2.689 2.681) 6.009 1.043 ( -1.165 -0.673 7.750) 7.866 1.190 ( 3.479 2.009 -2.053) 4.512 1.191 ( 0.642 0.371 -3.994) 4.062 1.265 ( -0.750 -0.433 -7.593) 7.642 1.296 ( 3.110 1.796 20.042) 20.361 1.353 ( -1.721 -0.994 -7.622) 7.877 1.425 ( 0.333 0.192 -4.221) 4.239 1.472 ( -2.081 -1.201 5.144) 5.678 1.542 ( -0.617 -0.356 1.386) 1.558 1.555 ( -0.868 -0.501 3.281) 3.431 1.759 ( -3.139 -1.812 -1.846) 4.067 1.780 ( 0.183 0.106 -1.791) 1.804 1.796 ( 1.745 1.008 -5.929) 6.262 1.949 ( -1.956 -1.129 0.333) 2.283 1.970 ( -1.282 -0.740 1.732) 2.279 2.083 ( 3.432 1.982 -2.138) 4.503 2.095 ( 2.368 1.367 1.525) 3.130 2.193 ( 0.025 0.015 -5.665) 5.666 2.278 ( -3.263 -1.884 -6.390) 7.418 2.324 ( 0.504 0.291 -2.891) 2.949 2.340 ( -0.643 -0.371 -1.367) 1.556 2.371 ( 0.867 0.500 -1.087) 1.478 2.408 ( -3.440 -1.986 1.022) 4.102 2.418 ( -0.124 -0.072 -2.727) 2.731 2.485 ( -1.766 -1.020 9.119) 9.344 2.506 ( -1.641 -0.947 -0.912) 2.103 2.506 ( -1.090 -0.629 2.691) 2.970 2.515 ( 0.567 0.327 4.633) 4.679 2.549 ( -1.193 -0.689 0.696) 1.543 2.562 ( -1.211 -0.699 1.183) 1.831 2.594 ( 1.470 0.849 2.149) 2.738 2.621 ( 3.739 2.159 0.641) 4.365 2.632 ( 2.911 1.680 1.967) 3.894 2.704 ( -1.004 -0.580 2.207) 2.493 2.718 ( 0.126 0.073 -1.048) 1.058 2.720 ( -0.699 -0.403 -0.370) 0.888 2.795 ( -0.793 -0.458 -0.915) 1.294 2.848 ( 0.549 0.317 -3.038) 3.103 2.884 ( -0.912 -0.527 -4.188) 4.318 2.979 ( 1.325 0.765 -3.896) 4.186 2.982 ( 2.742 1.583 -1.692) 3.590 3.080 ( 0.455 0.262 -7.293) 7.311 3.188 ( 0.103 0.059 3.854) 3.856 3.341 ( 1.593 0.920 0.264) 1.859 3.354 ( 1.483 0.856 -0.235) 1.728 3.446 ( 0.091 0.052 -1.155) 1.160 3.462 ( 0.886 0.511 -0.846) 1.327 3.481 ( 0.801 0.462 0.350) 0.989 3.487 ( -1.883 -1.087 -0.007) 2.174 3.530 ( 0.195 0.113 0.167) 0.281 3.570 ( 1.621 0.936 -4.675) 5.035 3.707 ( -2.120 -1.224 -1.823) 3.052 3.707 ( -1.556 -0.898 -1.130) 2.122 3.863 ( 3.762 2.172 0.777) 4.413 4.192 ( 0.152 0.088 6.621) 6.624 4.879 ( 0.790 0.456 -6.859) 6.920 5.279 ( -3.773 -2.179 -2.462) 5.005 8.085 ( 0.019 0.011 1.897) 1.897 8.138 ( 1.525 0.880 4.813) 5.125 8.313 ( -6.510 -3.758 3.001) 8.094 8.330 ( -0.511 -0.295 -2.390) 2.462 8.575 ( 7.502 4.331 6.758) 10.987 9.031 ( -3.350 -1.934 -3.578) 5.269 ======================= Grid point 48 (16/32) ======================= q-point: ( 0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -8.808 -5.085 -0.590) 10.188 0.880 ( 0.715 0.413 6.957) 7.006 0.943 ( 4.761 2.749 9.597) 11.060 0.971 ( -9.288 -5.363 -1.274) 10.800 1.182 ( -0.232 -0.134 -2.192) 2.208 1.218 ( 2.122 1.225 -2.530) 3.523 1.237 ( 3.166 1.828 -1.450) 3.933 1.302 ( -3.385 -1.954 -4.454) 5.925 1.319 ( 1.027 0.593 -0.509) 1.290 1.485 ( -3.349 -1.933 -0.805) 3.950 1.502 ( 0.742 0.428 6.421) 6.478 1.571 ( -0.402 -0.232 3.451) 3.482 1.594 ( 3.339 1.928 9.527) 10.278 1.658 ( -5.008 -2.891 -2.486) 6.294 1.742 ( 0.708 0.409 -7.470) 7.514 1.769 ( -0.709 -0.409 -1.151) 1.412 1.942 ( -0.127 -0.073 1.130) 1.139 1.992 ( 0.081 0.047 3.840) 3.841 2.122 ( -0.410 -0.237 -3.002) 3.039 2.128 ( 3.776 2.180 -3.874) 5.833 2.158 ( -1.104 -0.638 -3.184) 3.430 2.180 ( 3.491 2.015 2.068) 4.530 2.292 ( -0.731 -0.422 -2.047) 2.214 2.332 ( 1.008 0.582 -1.324) 1.763 2.367 ( 0.623 0.360 -1.663) 1.812 2.374 ( -2.060 -1.189 0.479) 2.426 2.411 ( -0.177 -0.102 0.229) 0.307 2.488 ( -2.948 -1.702 2.782) 4.397 2.517 ( 2.351 1.357 2.296) 3.555 2.518 ( -1.509 -0.872 1.709) 2.441 2.524 ( -1.831 -1.057 0.161) 2.120 2.567 ( -0.744 -0.429 5.051) 5.124 2.582 ( 0.081 0.047 4.370) 4.371 2.585 ( -0.586 -0.338 -2.856) 2.935 2.660 ( -3.959 -2.286 -1.233) 4.735 2.668 ( -1.503 -0.868 -2.358) 2.927 2.687 ( 1.573 0.908 -2.497) 3.088 2.709 ( 0.910 0.525 -0.820) 1.333 2.750 ( 2.840 1.640 7.050) 7.776 2.784 ( 1.485 0.857 1.384) 2.203 2.872 ( 2.425 1.400 -0.867) 2.932 2.891 ( 2.520 1.455 1.308) 3.190 2.951 ( 1.526 0.881 -4.613) 4.939 2.968 ( 0.273 0.158 -6.119) 6.127 3.027 ( 1.334 0.770 -5.319) 5.538 3.224 ( -0.366 -0.212 2.884) 2.915 3.377 ( 1.125 0.649 -0.104) 1.303 3.392 ( 2.707 1.563 0.667) 3.196 3.432 ( -0.372 -0.215 -1.789) 1.840 3.461 ( -0.829 -0.479 -0.808) 1.253 3.473 ( 1.230 0.710 -0.733) 1.598 3.492 ( 0.358 0.207 -0.573) 0.707 3.532 ( -0.472 -0.272 -3.756) 3.795 3.559 ( 2.192 1.266 2.061) 3.264 3.658 ( -1.404 -0.811 -0.216) 1.635 3.691 ( 0.283 0.163 0.271) 0.424 3.924 ( 2.786 1.608 -0.287) 3.230 4.264 ( 0.408 0.236 5.957) 5.975 4.821 ( 0.789 0.455 -6.723) 6.784 5.192 ( -3.557 -2.054 -1.722) 4.454 8.110 ( 1.851 1.069 -0.269) 2.154 8.218 ( 0.682 0.394 6.256) 6.305 8.224 ( -5.657 -3.266 0.700) 6.570 8.297 ( -1.585 -0.915 -0.082) 1.832 8.762 ( 6.498 3.752 4.548) 8.774 8.902 ( -6.620 -3.822 -4.175) 8.710 ======================= Grid point 49 (17/32) ======================= q-point: (-0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -11.345 -6.550 -0.007) 13.100 0.761 ( -12.371 -7.142 -0.556) 14.296 0.882 ( -2.353 -1.359 -1.274) 3.001 1.078 ( -2.215 -1.279 6.886) 7.346 1.110 ( -12.236 -7.064 0.260) 14.131 1.209 ( 1.152 0.665 -4.465) 4.659 1.218 ( 0.733 0.423 -1.286) 1.540 1.277 ( 2.822 1.630 -0.781) 3.351 1.310 ( 3.280 1.894 4.010) 5.516 1.510 ( -1.629 -0.940 1.271) 2.270 1.556 ( 0.333 0.192 0.850) 0.933 1.561 ( -0.265 -0.153 -1.688) 1.715 1.623 ( 2.004 1.157 1.751) 2.902 1.675 ( -0.632 -0.365 1.915) 2.049 1.700 ( 3.363 1.942 -4.029) 5.596 1.743 ( 0.825 0.476 -1.379) 1.676 1.947 ( 1.111 0.642 -1.342) 1.857 2.015 ( -0.098 -0.057 0.300) 0.320 2.107 ( -1.204 -0.695 2.933) 3.246 2.129 ( 0.539 0.311 1.070) 1.238 2.192 ( 4.638 2.678 -2.899) 6.090 2.251 ( -1.772 -1.023 -0.790) 2.194 2.288 ( 4.142 2.391 1.625) 5.051 2.333 ( -0.829 -0.479 -0.894) 1.309 2.355 ( 1.236 0.714 -0.150) 1.435 2.391 ( 2.699 1.558 0.721) 3.198 2.411 ( -0.587 -0.339 1.927) 2.043 2.460 ( -1.998 -1.154 0.834) 2.453 2.488 ( -1.654 -0.955 -0.870) 2.098 2.518 ( -0.508 -0.293 -3.050) 3.106 2.539 ( 0.146 0.084 0.071) 0.183 2.569 ( -2.436 -1.407 1.646) 3.259 2.586 ( 0.331 0.191 -0.809) 0.895 2.598 ( -1.503 -0.868 -0.212) 1.748 2.607 ( -0.732 -0.423 4.751) 4.826 2.631 ( -1.878 -1.084 1.833) 2.839 2.663 ( -0.203 -0.117 -2.467) 2.478 2.743 ( 2.573 1.485 1.857) 3.503 2.821 ( 1.602 0.925 -5.200) 5.519 2.859 ( 1.583 0.914 2.208) 2.866 2.873 ( -0.064 -0.037 -5.599) 5.599 2.875 ( -0.360 -0.208 2.383) 2.419 2.968 ( 1.550 0.895 1.985) 2.673 2.995 ( 4.579 2.644 0.970) 5.376 3.008 ( 1.677 0.968 -2.743) 3.358 3.231 ( -0.874 -0.505 0.684) 1.220 3.388 ( -0.667 -0.385 0.421) 0.878 3.389 ( -1.391 -0.803 -2.730) 3.167 3.401 ( -0.189 -0.109 -1.214) 1.233 3.464 ( 0.716 0.413 0.645) 1.048 3.485 ( -0.087 -0.050 -0.798) 0.804 3.492 ( 1.359 0.785 0.040) 1.570 3.495 ( -0.596 -0.344 -0.744) 1.014 3.637 ( 3.922 2.264 1.190) 4.682 3.669 ( 2.661 1.537 -0.242) 3.083 3.712 ( 1.790 1.033 -0.450) 2.115 3.960 ( 1.353 0.781 0.648) 1.691 4.318 ( 1.093 0.631 -0.290) 1.294 4.781 ( -0.013 -0.008 0.078) 0.079 5.119 ( -2.626 -1.516 -1.869) 3.562 8.133 ( -4.155 -2.399 -0.126) 4.799 8.144 ( 2.999 1.731 -2.412) 4.220 8.244 ( -2.606 -1.505 0.716) 3.094 8.313 ( -1.036 -0.598 8.004) 8.093 8.721 ( -8.143 -4.702 -4.648) 10.489 8.894 ( 4.730 2.731 1.949) 5.799 ======================= Grid point 50 (18/32) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -11.652 -6.727 5.254) 14.444 0.550 ( -12.989 -7.499 4.627) 15.696 0.837 ( -2.536 -1.464 1.660) 3.366 0.865 ( -16.970 -9.798 9.908) 21.958 1.012 ( -7.099 -4.099 2.795) 8.660 1.253 ( 3.521 2.033 -0.959) 4.177 1.261 ( 3.181 1.837 -1.384) 3.925 1.325 ( 3.704 2.139 -0.894) 4.370 1.406 ( -0.002 -0.001 3.633) 3.633 1.447 ( -1.285 -0.742 1.944) 2.446 1.531 ( -0.040 -0.023 -5.283) 5.284 1.558 ( 2.452 1.416 -6.492) 7.083 1.626 ( 1.205 0.695 -4.478) 4.689 1.711 ( 2.798 1.615 -0.168) 3.235 1.747 ( 2.107 1.216 2.378) 3.402 1.785 ( 0.893 0.515 3.429) 3.581 1.971 ( 2.520 1.455 -0.558) 2.962 2.010 ( 1.146 0.662 -2.715) 3.021 2.134 ( -1.255 -0.725 0.721) 1.619 2.140 ( -0.820 -0.473 7.274) 7.335 2.192 ( -3.264 -1.885 -1.286) 3.983 2.249 ( 4.979 2.875 -2.418) 6.237 2.309 ( -0.959 -0.554 0.172) 1.121 2.340 ( 1.610 0.930 -0.673) 1.977 2.387 ( 2.176 1.256 -0.943) 2.684 2.426 ( -1.526 -0.881 2.809) 3.316 2.445 ( 0.447 0.258 -0.572) 0.770 2.447 ( 0.131 0.076 -0.218) 0.265 2.453 ( -1.479 -0.854 -2.871) 3.341 2.460 ( 1.120 0.647 0.832) 1.538 2.543 ( -0.808 -0.467 -3.708) 3.824 2.550 ( -1.569 -0.906 1.135) 2.138 2.572 ( 1.085 0.626 -0.550) 1.368 2.586 ( 0.836 0.483 0.516) 1.095 2.622 ( -2.099 -1.212 2.653) 3.593 2.634 ( -1.264 -0.730 2.600) 2.982 2.651 ( 0.423 0.244 -0.693) 0.848 2.758 ( -1.670 -0.964 -6.535) 6.814 2.764 ( -0.353 -0.204 -4.545) 4.563 2.836 ( 2.617 1.511 4.132) 5.119 2.907 ( 0.331 0.191 1.718) 1.760 2.924 ( 2.228 1.286 -1.202) 2.839 2.974 ( 1.310 0.756 -3.400) 3.721 3.042 ( -0.648 -0.374 5.649) 5.698 3.051 ( -0.015 -0.009 -0.023) 0.029 3.224 ( 1.294 0.747 -1.868) 2.392 3.345 ( -0.884 -0.510 -1.066) 1.476 3.366 ( -1.121 -0.647 0.240) 1.316 3.413 ( 0.679 0.392 1.206) 1.438 3.469 ( -0.624 -0.360 0.763) 1.049 3.476 ( -0.200 -0.115 -0.419) 0.479 3.487 ( -0.521 -0.301 0.088) 0.608 3.516 ( 1.076 0.621 0.204) 1.259 3.704 ( 3.787 2.187 -1.865) 4.754 3.725 ( 4.397 2.539 -2.128) 5.505 3.731 ( 1.609 0.929 -1.937) 2.684 3.998 ( 0.747 0.431 3.473) 3.578 4.218 ( -4.365 -2.520 -15.776) 16.562 4.906 ( 5.356 3.092 17.341) 18.411 5.058 ( -1.599 -0.923 -2.698) 3.270 8.062 ( -2.731 -1.576 -0.679) 3.225 8.182 ( -3.698 -2.135 -1.869) 4.661 8.184 ( 3.577 2.065 -1.555) 4.413 8.374 ( -2.922 -1.687 9.413) 10.000 8.543 ( -5.976 -3.450 -4.407) 8.188 8.985 ( 3.671 2.120 2.273) 4.810 ======================= Grid point 53 (19/32) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -0.000 1.557 12.459) 12.556 0.860 ( -0.000 0.760 11.189) 11.215 1.061 ( -0.000 -3.161 2.741) 4.184 1.103 ( -0.000 0.562 2.020) 2.097 1.137 ( 0.000 -1.316 -4.240) 4.439 1.183 ( -0.000 3.149 3.157) 4.459 1.187 ( 0.000 -1.596 -5.617) 5.840 1.263 ( 0.000 -3.090 -3.914) 4.987 1.380 ( 0.000 3.920 -6.495) 7.586 1.489 ( -0.000 1.703 9.837) 9.983 1.516 ( -0.000 -1.000 5.134) 5.231 1.560 ( 0.000 2.271 -1.794) 2.894 1.592 ( -0.000 -2.690 4.444) 5.194 1.713 ( 0.000 -0.250 -6.801) 6.806 1.746 ( 0.000 2.758 -0.799) 2.872 1.783 ( -0.000 -1.218 0.271) 1.248 1.945 ( -0.000 -3.077 0.895) 3.205 2.015 ( -0.000 1.071 2.722) 2.925 2.044 ( -0.000 -0.792 0.181) 0.812 2.124 ( -0.000 3.455 1.927) 3.956 2.130 ( 0.000 -2.296 -3.162) 3.907 2.209 ( 0.000 -3.840 -6.518) 7.564 2.303 ( 0.000 2.433 -2.474) 3.470 2.339 ( 0.000 -0.189 -2.032) 2.041 2.342 ( 0.000 1.417 -1.332) 1.945 2.401 ( -0.000 -0.609 0.598) 0.854 2.440 ( -0.000 -2.306 1.806) 2.929 2.494 ( -0.000 -1.671 0.182) 1.681 2.509 ( -0.000 -2.281 -0.102) 2.283 2.546 ( -0.000 -1.044 1.938) 2.202 2.562 ( 0.000 -1.256 -1.245) 1.768 2.566 ( -0.000 0.794 2.133) 2.276 2.587 ( -0.000 1.663 2.318) 2.853 2.598 ( -0.000 -0.611 2.756) 2.823 2.626 ( -0.000 1.302 3.595) 3.824 2.661 ( 0.000 4.175 0.336) 4.189 2.696 ( 0.000 1.181 -2.682) 2.931 2.708 ( 0.000 -0.160 -0.744) 0.761 2.770 ( -0.000 -1.405 2.626) 2.978 2.789 ( 0.000 -1.580 -1.676) 2.304 2.802 ( 0.000 -1.292 -5.219) 5.377 2.807 ( -0.000 -2.023 0.873) 2.203 2.945 ( 0.000 -0.018 -1.889) 1.889 2.947 ( 0.000 0.868 -2.804) 2.935 3.019 ( 0.000 4.053 -6.565) 7.716 3.235 ( -0.000 1.621 3.364) 3.734 3.334 ( -0.000 0.619 0.477) 0.781 3.351 ( 0.000 1.053 -0.041) 1.053 3.443 ( 0.000 0.225 -0.628) 0.667 3.445 ( 0.000 0.212 -0.747) 0.777 3.479 ( 0.000 -1.050 -2.029) 2.284 3.484 ( 0.000 1.213 -0.084) 1.216 3.517 ( 0.000 -0.636 -0.364) 0.733 3.551 ( 0.000 2.434 -1.320) 2.769 3.687 ( 0.000 -2.245 -1.933) 2.963 3.695 ( 0.000 -1.416 -0.749) 1.602 3.878 ( -0.000 2.594 1.914) 3.223 4.255 ( -0.000 0.987 4.479) 4.586 4.812 ( 0.000 0.164 -5.126) 5.129 5.247 ( 0.000 -1.548 -4.302) 4.572 8.112 ( -0.000 -2.763 3.736) 4.647 8.177 ( -0.000 -0.479 5.275) 5.297 8.315 ( 0.000 -2.006 -0.918) 2.206 8.334 ( -0.000 -7.792 2.626) 8.222 8.647 ( -0.000 9.974 4.828) 11.081 9.003 ( 0.000 0.671 -5.349) 5.391 ======================= Grid point 54 (20/32) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -1.916 -4.181 3.092) 5.542 0.965 ( -7.296 -3.418 0.814) 8.098 1.005 ( 2.154 1.346 8.401) 8.776 1.037 ( -6.976 -3.402 -0.663) 7.789 1.142 ( 1.420 -0.856 -2.956) 3.390 1.178 ( 4.587 1.541 0.155) 4.841 1.202 ( 1.712 0.958 0.889) 2.154 1.316 ( -3.291 3.211 -2.058) 5.038 1.332 ( 0.541 2.524 2.393) 3.520 1.451 ( 1.094 -1.632 -6.294) 6.594 1.567 ( 0.369 2.235 2.309) 3.234 1.585 ( -0.914 -2.362 2.853) 3.815 1.626 ( 1.357 3.117 -4.233) 5.429 1.649 ( -0.645 -2.594 -0.958) 2.840 1.730 ( -3.935 0.748 1.176) 4.175 1.793 ( -1.771 0.611 0.480) 1.934 1.931 ( 0.085 -2.340 0.291) 2.360 2.015 ( 0.690 -0.980 -3.423) 3.627 2.069 ( 1.474 -1.161 2.889) 3.445 2.114 ( 0.230 -2.023 2.505) 3.228 2.144 ( -0.601 -0.608 1.525) 1.748 2.184 ( 2.369 2.202 2.725) 4.230 2.294 ( -1.117 3.018 -2.176) 3.885 2.321 ( 0.151 0.769 -1.057) 1.316 2.343 ( 0.875 1.050 -1.404) 1.959 2.400 ( -1.822 -1.219 0.832) 2.344 2.427 ( -1.823 -0.038 1.338) 2.261 2.501 ( 0.351 -2.056 -1.047) 2.334 2.510 ( 1.856 -1.010 0.984) 2.331 2.528 ( -1.396 -1.302 0.584) 1.996 2.536 ( 2.374 -1.935 -0.115) 3.065 2.558 ( -3.310 0.150 -1.723) 3.734 2.590 ( -0.664 -0.316 -0.751) 1.051 2.628 ( 1.890 0.304 -1.003) 2.161 2.658 ( -0.257 0.990 -2.371) 2.583 2.673 ( -1.369 -3.249 1.505) 3.833 2.687 ( 0.923 1.079 -0.154) 1.428 2.703 ( -1.670 1.877 2.650) 3.652 2.746 ( 3.640 0.047 -1.233) 3.843 2.754 ( 2.422 -0.429 -2.357) 3.407 2.826 ( 2.969 1.525 -0.121) 3.340 2.866 ( 1.562 -1.057 3.531) 4.004 2.901 ( -0.774 -0.434 -5.241) 5.316 2.935 ( 1.533 -0.080 -1.249) 1.979 3.017 ( -1.004 5.752 0.760) 5.888 3.268 ( -1.147 1.235 1.983) 2.602 3.365 ( 1.123 0.364 0.215) 1.200 3.368 ( 2.158 1.368 0.196) 2.562 3.426 ( -0.715 0.065 -0.683) 0.991 3.450 ( -0.330 0.140 -2.074) 2.105 3.456 ( 1.375 0.365 -0.523) 1.515 3.488 ( -0.172 0.818 -0.573) 1.014 3.508 ( -0.191 -0.939 -0.260) 0.993 3.570 ( 0.840 1.870 0.699) 2.165 3.647 ( 0.050 -1.569 -1.738) 2.342 3.680 ( 0.267 -0.684 -0.665) 0.991 3.924 ( 1.006 1.450 2.230) 2.844 4.293 ( 0.602 1.403 -0.459) 1.594 4.781 ( -0.006 -0.017 -0.115) 0.116 5.182 ( -1.612 -0.340 -4.241) 4.550 8.114 ( -0.964 -1.748 2.021) 2.841 8.238 ( -1.748 -7.503 0.839) 7.750 8.252 ( 2.259 -3.786 5.699) 7.205 8.327 ( -1.688 -0.788 2.805) 3.367 8.775 ( 3.265 7.290 1.310) 8.095 8.921 ( -5.114 1.926 -5.787) 7.959 ======================= Grid point 55 (21/32) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -10.924 -3.360 2.408) 11.680 0.891 ( -11.411 -3.135 1.747) 11.962 0.894 ( -2.616 -3.008 1.410) 4.229 1.103 ( 5.077 -2.447 -3.253) 6.508 1.153 ( 1.692 1.059 3.132) 3.714 1.205 ( -3.830 -0.148 -0.946) 3.947 1.243 ( 0.956 1.170 0.743) 1.684 1.272 ( -4.795 1.124 0.271) 4.932 1.320 ( 2.735 -0.924 3.405) 4.464 1.490 ( 1.848 0.042 0.143) 1.854 1.559 ( 0.584 -0.737 -4.922) 5.010 1.572 ( -2.287 1.954 -2.578) 3.962 1.589 ( -2.115 -1.177 -0.406) 2.454 1.616 ( 1.135 0.814 -4.496) 4.708 1.739 ( 0.078 0.719 4.856) 4.909 1.763 ( -2.096 1.242 2.592) 3.557 1.923 ( 0.992 -0.979 -0.469) 1.470 1.989 ( 1.663 -0.035 -3.744) 4.096 2.118 ( 3.202 0.545 0.459) 3.280 2.139 ( -0.762 -2.787 3.553) 4.580 2.163 ( 0.651 -0.313 3.331) 3.408 2.270 ( -0.281 2.456 -1.081) 2.698 2.275 ( 1.857 0.226 1.574) 2.445 2.323 ( 0.464 1.501 -1.438) 2.130 2.362 ( 0.801 -0.000 -0.251) 0.839 2.373 ( -0.982 -0.129 0.788) 1.266 2.420 ( 0.113 -1.963 1.854) 2.702 2.472 ( 0.045 0.013 -0.651) 0.653 2.488 ( -2.612 -0.355 -2.513) 3.642 2.504 ( -1.643 0.035 -1.880) 2.497 2.523 ( 0.449 -0.217 -0.791) 0.935 2.556 ( 0.829 -3.543 0.387) 3.659 2.583 ( 1.906 1.396 -0.433) 2.402 2.613 ( -2.450 -0.481 -0.689) 2.590 2.638 ( -0.140 0.160 -0.933) 0.957 2.648 ( 0.448 -1.640 -0.433) 1.755 2.731 ( -1.257 0.680 4.099) 4.341 2.736 ( -0.382 1.092 2.377) 2.643 2.754 ( 1.769 1.500 -0.954) 2.508 2.788 ( 2.776 -1.361 -3.290) 4.515 2.814 ( 1.033 0.629 -5.135) 5.276 2.884 ( 1.945 2.054 0.291) 2.844 2.923 ( 3.997 0.319 -2.021) 4.491 2.955 ( 3.501 0.503 1.050) 3.690 3.084 ( -1.286 3.178 6.598) 7.436 3.260 ( -2.478 0.199 -0.412) 2.520 3.367 ( -0.331 -0.357 -0.920) 1.041 3.391 ( 0.747 0.584 0.725) 1.193 3.410 ( -1.726 0.705 -0.896) 2.068 3.455 ( 1.799 0.643 0.559) 1.991 3.473 ( 1.302 0.308 -0.684) 1.502 3.488 ( 0.194 1.181 -0.290) 1.232 3.497 ( -0.289 -0.733 0.633) 1.011 3.596 ( 2.762 -0.898 -1.240) 3.158 3.647 ( 1.234 1.878 -0.847) 2.402 3.680 ( 1.848 -0.001 -1.431) 2.338 3.973 ( 0.981 0.357 3.697) 3.842 4.264 ( -0.225 0.667 -7.765) 7.796 4.829 ( 1.334 0.481 8.020) 8.144 5.113 ( -2.192 0.598 -4.251) 4.820 8.116 ( 0.832 0.253 -0.192) 0.890 8.148 ( -2.892 -4.686 -0.799) 5.564 8.296 ( -3.810 -1.515 3.060) 5.116 8.352 ( 3.238 -6.513 6.987) 10.086 8.782 ( -9.601 3.318 -4.893) 11.275 8.867 ( 4.610 3.282 -0.770) 5.711 ======================= Grid point 56 (22/32) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -11.040 -1.925 6.725) 13.069 0.741 ( -12.269 -1.953 5.100) 13.430 0.884 ( -1.000 -1.138 4.207) 4.471 1.047 ( -0.644 -4.648 -3.808) 6.043 1.142 ( -9.549 -1.490 9.225) 13.361 1.221 ( 1.017 1.603 0.940) 2.118 1.243 ( 0.210 2.028 0.945) 2.247 1.301 ( 1.850 0.820 2.358) 3.107 1.379 ( 3.662 -3.156 -1.165) 4.973 1.437 ( -1.488 -0.671 -5.718) 5.946 1.500 ( -1.962 -0.115 -1.778) 2.651 1.523 ( -1.525 2.505 -2.078) 3.594 1.555 ( 1.627 0.171 -4.450) 4.741 1.644 ( 4.661 -1.530 0.383) 4.920 1.799 ( -0.610 0.260 4.936) 4.980 1.828 ( 1.119 1.633 5.199) 5.563 1.927 ( 2.156 0.046 -2.554) 3.343 1.961 ( 0.896 1.256 -5.625) 5.833 2.125 ( -0.266 -3.377 0.450) 3.417 2.181 ( 4.441 2.599 -1.269) 5.300 2.216 ( 0.150 0.233 4.052) 4.062 2.237 ( -2.365 1.992 0.615) 3.153 2.313 ( -0.102 -0.036 -1.206) 1.211 2.320 ( 3.173 -1.029 -1.952) 3.864 2.358 ( -0.818 0.771 0.903) 1.442 2.391 ( 1.772 -0.267 0.329) 1.822 2.428 ( -1.259 -1.415 -1.153) 2.218 2.453 ( -0.740 -0.621 -1.237) 1.569 2.462 ( 1.480 0.053 2.193) 2.646 2.473 ( 0.050 -0.199 -2.214) 2.223 2.519 ( -1.519 0.309 1.562) 2.201 2.550 ( 0.440 -1.899 -0.439) 1.998 2.575 ( -1.475 -0.324 -1.414) 2.069 2.593 ( 0.465 0.240 -0.820) 0.972 2.612 ( -0.354 -1.408 -0.791) 1.654 2.653 ( -0.733 -0.273 1.264) 1.487 2.694 ( 0.879 -2.444 -4.675) 5.348 2.728 ( -4.895 1.411 2.813) 5.819 2.759 ( -1.424 1.813 0.504) 2.360 2.807 ( 5.046 -0.482 -2.811) 5.797 2.869 ( 1.549 1.935 2.646) 3.626 2.915 ( 3.407 1.552 -1.756) 4.136 2.935 ( 0.113 2.074 -2.045) 2.915 3.017 ( 3.383 0.085 -1.064) 3.548 3.144 ( -2.024 0.357 5.661) 6.023 3.210 ( -1.922 -0.661 -1.861) 2.756 3.358 ( -1.503 1.086 0.531) 1.928 3.384 ( -1.361 0.607 -0.337) 1.528 3.419 ( 0.760 0.463 1.496) 1.741 3.477 ( 0.448 -0.385 0.308) 0.666 3.479 ( -0.590 1.277 -0.051) 1.408 3.494 ( -0.281 0.141 0.275) 0.418 3.509 ( 0.820 -0.058 0.492) 0.958 3.627 ( 5.820 0.317 -2.624) 6.392 3.663 ( 1.991 1.357 -2.300) 3.331 3.690 ( 1.653 0.099 -2.207) 2.759 4.038 ( 1.112 -0.222 5.904) 6.012 4.132 ( -4.475 -0.696 -10.463) 11.401 4.994 ( 6.143 1.079 11.654) 13.218 5.043 ( -2.186 1.030 -4.982) 5.537 8.083 ( -2.385 -0.477 -0.394) 2.464 8.141 ( 2.873 1.017 -0.612) 3.109 8.226 ( -6.262 -0.373 -0.993) 6.351 8.395 ( 2.587 -9.152 3.683) 10.199 8.649 ( -10.470 4.887 0.643) 11.572 8.944 ( 5.949 -0.704 0.566) 6.017 ======================= Grid point 60 (23/32) ======================= q-point: ( 0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -0.000 -4.903 1.814) 5.228 0.990 ( -0.000 -4.377 0.694) 4.431 1.058 ( 0.000 -2.912 -0.388) 2.938 1.091 ( -0.000 -2.006 4.218) 4.671 1.126 ( -0.000 1.370 3.253) 3.530 1.132 ( 0.000 2.899 -1.050) 3.083 1.219 ( -0.000 -0.378 1.081) 1.145 1.288 ( 0.000 -1.937 -9.521) 9.716 1.356 ( 0.000 5.599 -1.218) 5.730 1.442 ( -0.000 3.010 6.013) 6.724 1.535 ( 0.000 1.104 -7.784) 7.862 1.572 ( 0.000 1.311 -2.384) 2.721 1.619 ( 0.000 -0.477 -2.980) 3.018 1.662 ( -0.000 -1.143 4.802) 4.936 1.776 ( -0.000 -0.207 1.570) 1.584 1.817 ( 0.000 2.288 -0.230) 2.300 1.914 ( 0.000 -2.238 -0.344) 2.264 1.935 ( 0.000 -2.171 -5.629) 6.033 2.096 ( -0.000 -1.776 5.405) 5.689 2.143 ( -0.000 -0.616 5.225) 5.262 2.188 ( -0.000 -4.312 4.499) 6.232 2.193 ( -0.000 0.793 0.751) 1.092 2.296 ( 0.000 2.526 -3.271) 4.133 2.320 ( -0.000 1.417 0.498) 1.501 2.338 ( 0.000 1.823 -1.140) 2.151 2.420 ( -0.000 -0.141 0.643) 0.658 2.472 ( 0.000 -0.737 -0.544) 0.916 2.478 ( 0.000 -1.949 -0.903) 2.148 2.481 ( -0.000 0.168 0.572) 0.596 2.499 ( -0.000 -0.642 1.338) 1.484 2.519 ( -0.000 -2.472 0.204) 2.480 2.549 ( 0.000 0.655 -3.861) 3.917 2.576 ( 0.000 -0.606 -3.840) 3.887 2.610 ( -0.000 -0.085 0.298) 0.310 2.646 ( 0.000 0.635 -1.631) 1.750 2.649 ( -0.000 0.990 2.084) 2.307 2.657 ( 0.000 -0.334 -2.017) 2.045 2.708 ( 0.000 -1.381 -1.428) 1.986 2.733 ( -0.000 0.118 3.186) 3.188 2.794 ( -0.000 0.071 3.111) 3.112 2.829 ( 0.000 3.137 0.280) 3.149 2.844 ( 0.000 1.408 -2.640) 2.992 2.870 ( 0.000 -1.483 -3.060) 3.400 2.912 ( -0.000 1.220 0.290) 1.254 3.106 ( -0.000 3.453 5.964) 6.892 3.290 ( 0.000 0.633 -0.848) 1.059 3.365 ( -0.000 0.029 0.730) 0.731 3.381 ( -0.000 1.759 1.856) 2.557 3.426 ( 0.000 -0.323 -1.296) 1.336 3.430 ( 0.000 0.580 -0.809) 0.996 3.443 ( 0.000 0.806 -0.982) 1.270 3.489 ( 0.000 0.651 -0.596) 0.883 3.506 ( -0.000 -0.291 0.402) 0.497 3.587 ( -0.000 1.637 0.774) 1.810 3.607 ( 0.000 -1.343 -2.689) 3.006 3.666 ( 0.000 -0.554 -0.690) 0.885 3.958 ( -0.000 0.374 3.932) 3.950 4.263 ( 0.000 1.309 -6.149) 6.287 4.813 ( -0.000 0.254 5.713) 5.719 5.148 ( 0.000 1.775 -5.262) 5.554 8.126 ( -0.000 -4.755 2.572) 5.406 8.195 ( -0.000 -5.801 -0.725) 5.846 8.248 ( -0.000 -5.487 5.296) 7.626 8.379 ( -0.000 -2.011 6.149) 6.470 8.792 ( 0.000 5.748 -4.010) 7.009 8.928 ( 0.000 5.267 -5.328) 7.492 ======================= Grid point 61 (24/32) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -0.781 -4.798 1.584) 5.113 0.948 ( -2.064 -3.340 0.535) 3.963 0.976 ( -2.732 -3.972 -3.205) 5.789 1.036 ( -8.938 -1.415 -0.960) 9.101 1.163 ( 1.239 1.361 1.281) 2.242 1.177 ( 3.169 0.952 -0.651) 3.372 1.231 ( 3.665 0.746 0.909) 3.849 1.269 ( 1.769 -1.444 1.094) 2.532 1.382 ( -2.740 3.679 3.355) 5.683 1.465 ( 0.884 -0.249 -6.600) 6.663 1.512 ( 1.533 1.208 0.269) 1.970 1.548 ( 0.163 2.518 -6.219) 6.711 1.573 ( -1.005 -3.714 -0.334) 3.862 1.647 ( -4.393 -0.052 -0.930) 4.491 1.803 ( -0.968 1.036 5.634) 5.810 1.827 ( -0.777 0.392 3.548) 3.653 1.892 ( 0.702 -1.123 -1.925) 2.337 1.912 ( 3.076 1.839 -4.716) 5.923 2.123 ( -1.291 -2.559 3.979) 4.904 2.153 ( -1.066 -3.681 0.635) 3.884 2.193 ( 0.318 0.310 2.905) 2.939 2.230 ( 2.768 -1.480 1.841) 3.639 2.280 ( -0.250 2.819 -3.097) 4.195 2.319 ( -1.093 1.564 -1.272) 2.293 2.370 ( 1.874 0.429 2.466) 3.127 2.412 ( -2.462 0.387 1.304) 2.813 2.435 ( -1.385 0.073 0.228) 1.405 2.443 ( 0.150 -2.640 -1.387) 2.986 2.466 ( -0.487 -0.519 -5.044) 5.094 2.500 ( 0.892 -0.381 -1.566) 1.842 2.530 ( -0.906 -0.016 1.899) 2.105 2.544 ( 0.360 -1.302 1.406) 1.950 2.578 ( 1.918 1.726 1.720) 3.101 2.594 ( -1.574 -0.569 -0.275) 1.697 2.617 ( -0.767 0.309 -2.569) 2.699 2.655 ( -0.601 0.096 0.017) 0.609 2.684 ( 1.745 -1.225 -1.482) 2.596 2.742 ( 2.128 2.192 -1.293) 3.318 2.760 ( 2.089 0.639 -1.059) 2.428 2.778 ( 0.168 1.295 3.221) 3.476 2.839 ( -1.888 0.200 1.912) 2.694 2.847 ( 2.053 -0.506 -1.487) 2.585 2.888 ( 3.076 2.276 1.126) 3.989 2.936 ( -0.019 2.477 0.488) 2.525 3.175 ( -0.635 0.223 4.972) 5.017 3.262 ( -0.938 -0.756 -3.197) 3.416 3.373 ( 0.108 -0.175 0.943) 0.965 3.401 ( 1.055 -0.375 -0.710) 1.326 3.429 ( -0.782 2.180 1.119) 2.572 3.439 ( 1.661 0.802 -0.880) 2.044 3.451 ( 1.038 1.111 0.819) 1.727 3.491 ( 0.223 0.723 -0.170) 0.775 3.510 ( -0.808 0.371 1.135) 1.442 3.558 ( -1.007 0.032 -2.315) 2.525 3.628 ( 2.590 0.743 -0.131) 2.697 3.656 ( -0.344 0.181 -0.437) 0.585 4.010 ( 0.714 -1.006 5.646) 5.779 4.188 ( -0.624 0.716 -8.565) 8.617 4.900 ( 1.488 0.299 8.370) 8.507 5.098 ( -1.463 3.261 -6.113) 7.081 8.106 ( -0.084 -3.233 0.883) 3.352 8.142 ( -1.974 -2.017 -0.751) 2.920 8.285 ( 4.372 -7.842 4.359) 9.981 8.397 ( -5.045 -2.406 5.253) 7.671 8.789 ( 4.688 1.034 -5.806) 7.533 8.886 ( -5.676 6.328 -3.237) 9.097 ======================= Grid point 62 (25/32) ======================= q-point: (-0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 1.634 -6.451 -3.232) 7.398 0.861 ( -6.404 -1.811 3.232) 7.398 0.923 ( 3.965 -6.289 -3.811) 8.354 0.923 ( -7.429 0.289 3.811) 8.354 1.207 ( 1.359 1.960 -1.517) 2.827 1.207 ( 1.018 2.157 1.517) 2.827 1.291 ( 0.659 1.876 -1.208) 2.327 1.291 ( 1.295 1.509 1.208) 2.327 1.413 ( 1.503 -1.710 -5.200) 5.677 1.413 ( -2.233 0.447 5.200) 5.677 1.490 ( 1.187 -4.087 -2.735) 5.059 1.490 ( -4.133 -1.016 2.735) 5.059 1.577 ( -4.460 1.676 -0.993) 4.867 1.577 ( 3.681 -3.024 0.993) 4.867 1.859 ( 0.969 -0.603 -2.221) 2.498 1.859 ( -1.007 0.538 2.221) 2.498 1.896 ( 0.539 1.697 -5.040) 5.346 1.896 ( 1.201 1.315 5.040) 5.346 2.129 ( 1.201 -0.473 -1.794) 2.210 2.129 ( -1.010 0.804 1.794) 2.210 2.246 ( -0.553 2.144 -3.089) 3.801 2.246 ( 2.133 0.593 3.089) 3.801 2.294 ( -0.928 1.062 -2.559) 2.921 2.294 ( 1.383 -0.273 2.559) 2.921 2.398 ( -0.462 -0.931 -0.143) 1.049 2.398 ( -0.575 -0.865 0.143) 1.049 2.417 ( 0.833 -0.860 -1.137) 1.651 2.417 ( -1.161 0.291 1.137) 1.651 2.467 ( -1.674 1.046 -3.009) 3.599 2.467 ( 1.743 -0.927 3.009) 3.599 2.549 ( -0.222 -3.037 -2.074) 3.684 2.549 ( -2.519 -1.710 2.074) 3.684 2.561 ( -0.035 0.522 -2.130) 2.193 2.561 ( 0.470 0.231 2.130) 2.193 2.632 ( 0.162 0.328 -1.393) 1.440 2.632 ( 0.204 0.304 1.393) 1.440 2.698 ( 1.765 -1.410 -2.902) 3.677 2.698 ( -2.104 0.823 2.902) 3.677 2.810 ( -0.148 -0.430 -0.975) 1.076 2.810 ( -0.298 -0.343 0.975) 1.076 2.868 ( 0.962 2.440 -0.742) 2.725 2.868 ( 1.632 2.053 0.742) 2.725 2.958 ( 4.091 1.887 -1.116) 4.641 2.958 ( -0.411 4.486 1.116) 4.641 3.201 ( -1.407 -1.629 -3.286) 3.929 3.201 ( -0.707 -2.033 3.286) 3.929 3.391 ( -0.136 0.409 -1.399) 1.464 3.391 ( 0.423 0.086 1.399) 1.464 3.448 ( 2.035 -0.481 -1.509) 2.579 3.448 ( -1.434 1.522 1.509) 2.579 3.499 ( -0.069 1.204 -0.395) 1.269 3.499 ( 1.077 0.542 0.395) 1.269 3.531 ( 1.543 1.151 -3.092) 3.642 3.531 ( 0.225 1.912 3.092) 3.642 3.654 ( 0.764 0.105 -0.593) 0.973 3.654 ( -0.291 0.714 0.593) 0.973 4.084 ( -2.430 0.475 -7.666) 8.056 4.084 ( 1.626 -1.867 7.666) 8.056 5.026 ( -2.562 3.429 -7.625) 8.744 5.026 ( 4.251 -0.504 7.625) 8.744 8.109 ( 0.209 0.545 -0.752) 0.952 8.109 ( 0.367 0.453 0.752) 0.952 8.310 ( -6.523 -1.833 -1.427) 6.924 8.310 ( 1.675 -6.566 1.427) 6.924 8.827 ( 8.042 -4.262 -1.473) 9.220 8.827 ( -7.712 4.834 1.473) 9.220 ======================= Grid point 68 (26/32) ======================= q-point: (-0.33 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 0.000 -9.000 -6.935) 11.362 0.841 ( 0.000 -8.926 -3.023) 9.424 0.984 ( 0.000 -2.973 -9.040) 9.516 1.059 ( -0.000 -1.125 3.576) 3.748 1.171 ( 0.000 3.157 0.005) 3.157 1.191 ( -0.000 1.716 2.246) 2.827 1.266 ( 0.000 0.164 -1.415) 1.425 1.285 ( -0.000 1.360 8.422) 8.532 1.377 ( 0.000 -0.322 -3.568) 3.582 1.438 ( 0.000 -6.888 -2.728) 7.408 1.490 ( -0.000 3.818 4.116) 5.614 1.503 ( 0.000 0.283 -3.447) 3.458 1.542 ( 0.000 -1.583 -3.425) 3.773 1.669 ( 0.000 1.241 -1.752) 2.147 1.848 ( 0.000 -1.186 -3.553) 3.745 1.855 ( 0.000 3.307 -5.299) 6.246 1.882 ( -0.000 1.240 4.824) 4.981 1.885 ( -0.000 0.534 6.295) 6.318 2.131 ( -0.000 0.331 1.422) 1.460 2.171 ( -0.000 -2.790 1.676) 3.255 2.196 ( -0.000 -0.780 0.785) 1.106 2.261 ( -0.000 1.459 5.027) 5.234 2.264 ( 0.000 2.235 -3.807) 4.415 2.349 ( 0.000 0.210 -0.227) 0.309 2.356 ( -0.000 0.344 0.507) 0.613 2.406 ( 0.000 -0.628 -4.279) 4.325 2.422 ( -0.000 -0.372 0.890) 0.965 2.449 ( -0.000 -0.990 -0.046) 0.991 2.458 ( -0.000 -0.631 2.296) 2.381 2.462 ( 0.000 0.798 -1.049) 1.318 2.538 ( 0.000 1.021 -1.079) 1.485 2.574 ( -0.000 -1.705 -0.000) 1.705 2.581 ( 0.000 0.963 -0.843) 1.280 2.587 ( -0.000 -1.417 1.377) 1.976 2.632 ( -0.000 -1.311 3.322) 3.571 2.647 ( 0.000 -1.028 -2.018) 2.265 2.706 ( 0.000 1.346 -2.152) 2.538 2.720 ( -0.000 4.029 3.054) 5.056 2.736 ( -0.000 -2.326 0.072) 2.327 2.776 ( -0.000 -0.130 0.040) 0.136 2.859 ( -0.000 0.965 3.756) 3.878 2.870 ( 0.000 5.007 -2.046) 5.409 2.879 ( -0.000 1.148 1.766) 2.106 2.989 ( -0.000 2.450 2.882) 3.783 3.206 ( -0.000 -2.043 2.137) 2.957 3.211 ( 0.000 -1.295 -5.833) 5.975 3.361 ( 0.000 -1.471 -1.067) 1.817 3.377 ( -0.000 -0.674 0.568) 0.881 3.425 ( 0.000 1.259 -1.294) 1.806 3.459 ( -0.000 0.862 0.776) 1.159 3.470 ( -0.000 1.658 0.893) 1.883 3.492 ( 0.000 0.371 0.017) 0.371 3.529 ( 0.000 -1.443 -0.543) 1.542 3.576 ( -0.000 5.163 1.868) 5.490 3.622 ( -0.000 1.301 1.278) 1.824 3.668 ( -0.000 0.852 1.151) 1.432 4.058 ( -0.000 -3.044 7.480) 8.076 4.111 ( 0.000 0.777 -7.840) 7.878 4.971 ( -0.000 -0.421 7.110) 7.123 5.067 ( 0.000 5.537 -8.381) 10.045 8.091 ( -0.000 -2.983 1.003) 3.147 8.143 ( 0.000 -0.424 -0.479) 0.639 8.230 ( -0.000 -6.644 2.365) 7.052 8.492 ( -0.000 -4.956 8.495) 9.834 8.650 ( 0.000 -1.261 -11.220) 11.291 8.943 ( 0.000 6.543 -2.409) 6.972 ======================= Grid point 91 (27/32) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.000 0.000 12.171) 12.171 0.983 ( -0.000 0.000 12.171) 12.171 1.094 ( 0.000 -0.000 -2.147) 2.147 1.120 ( 0.000 -0.000 -0.966) 0.966 1.150 ( 0.000 -0.000 -3.716) 3.716 1.161 ( -0.000 0.000 2.463) 2.463 1.161 ( -0.000 0.000 2.463) 2.463 1.256 ( 0.000 -0.000 -4.673) 4.673 1.256 ( 0.000 -0.000 -4.673) 4.673 1.504 ( 0.000 -0.000 -5.246) 5.246 1.504 ( 0.000 -0.000 -5.246) 5.246 1.548 ( -0.000 0.000 0.199) 0.199 1.681 ( -0.000 0.000 5.287) 5.287 1.700 ( -0.000 0.000 1.133) 1.133 1.700 ( 0.000 0.000 1.133) 1.133 1.796 ( 0.000 -0.000 -0.285) 0.285 1.986 ( -0.000 0.000 -0.519) 0.519 1.986 ( 0.000 -0.000 -0.519) 0.519 2.109 ( -0.000 0.000 3.179) 3.179 2.109 ( -0.000 0.000 3.179) 3.179 2.154 ( -0.000 0.000 5.813) 5.813 2.217 ( 0.000 -0.000 -3.160) 3.160 2.217 ( 0.000 -0.000 -3.160) 3.160 2.317 ( 0.000 -0.000 -1.649) 1.649 2.317 ( 0.000 -0.000 -1.649) 1.649 2.420 ( -0.000 0.000 2.621) 2.621 2.501 ( 0.000 0.000 -0.402) 0.402 2.501 ( 0.000 -0.000 -0.402) 0.402 2.541 ( -0.000 0.000 0.608) 0.608 2.541 ( -0.000 0.000 0.608) 0.608 2.555 ( 0.000 -0.000 -0.168) 0.168 2.563 ( 0.000 -0.000 -1.929) 1.929 2.563 ( 0.000 -0.000 -1.929) 1.929 2.621 ( -0.000 0.000 0.924) 0.924 2.656 ( -0.000 0.000 0.615) 0.615 2.656 ( -0.000 0.000 0.615) 0.615 2.683 ( -0.000 0.000 1.790) 1.790 2.683 ( -0.000 0.000 1.790) 1.790 2.756 ( 0.000 -0.000 -6.024) 6.024 2.756 ( 0.000 -0.000 -6.024) 6.024 2.775 ( 0.000 -0.000 -1.552) 1.552 2.890 ( -0.000 0.000 3.870) 3.870 2.915 ( 0.000 -0.000 -1.131) 1.131 2.921 ( 0.000 -0.000 -1.291) 1.291 2.921 ( 0.000 -0.000 -1.291) 1.291 3.254 ( -0.000 0.000 2.226) 2.226 3.340 ( -0.000 0.000 0.946) 0.946 3.340 ( -0.000 0.000 0.946) 0.946 3.440 ( 0.000 -0.000 -0.249) 0.249 3.440 ( 0.000 -0.000 -0.249) 0.249 3.452 ( 0.000 -0.000 -3.506) 3.506 3.463 ( 0.000 -0.000 -1.008) 1.008 3.529 ( -0.000 0.000 0.589) 0.589 3.529 ( -0.000 0.000 0.589) 0.589 3.685 ( 0.000 -0.000 -2.195) 2.195 3.685 ( 0.000 -0.000 -2.195) 2.195 3.893 ( -0.000 0.000 4.049) 4.049 4.267 ( 0.000 -0.000 -0.556) 0.556 4.781 ( 0.000 -0.000 -0.217) 0.217 5.196 ( 0.000 -0.000 -6.492) 6.492 8.218 ( -0.000 0.000 6.216) 6.216 8.218 ( -0.000 0.000 6.216) 6.216 8.337 ( -0.000 0.000 3.578) 3.578 8.515 ( -0.000 0.000 1.123) 1.123 8.515 ( 0.000 -0.000 1.123) 1.123 8.921 ( 0.000 -0.000 -8.370) 8.370 ======================= Grid point 92 (28/32) ======================= q-point: ( 0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -4.993 -2.883 2.717) 6.373 1.024 ( -6.721 -3.880 0.513) 7.778 1.091 ( -0.596 -0.344 7.414) 7.446 1.096 ( -5.521 -3.187 1.927) 6.660 1.118 ( 1.279 0.739 -2.166) 2.622 1.158 ( 1.938 1.119 0.470) 2.287 1.213 ( 2.916 1.684 4.316) 5.474 1.232 ( 1.526 0.881 -3.474) 3.895 1.300 ( 3.776 2.180 -1.714) 4.685 1.426 ( 1.338 0.772 -1.289) 2.012 1.494 ( 2.829 1.633 -6.622) 7.383 1.516 ( 1.537 0.888 -8.572) 8.754 1.662 ( -3.536 -2.042 3.717) 5.522 1.708 ( -3.437 -1.984 1.004) 4.094 1.746 ( 0.373 0.216 4.771) 4.791 1.791 ( -0.514 -0.297 -0.706) 0.923 1.950 ( -1.117 -0.645 -1.716) 2.147 1.974 ( 0.380 0.220 -5.362) 5.380 2.118 ( -0.105 -0.061 3.073) 3.075 2.161 ( 1.628 0.940 0.342) 1.911 2.165 ( -2.604 -1.504 4.348) 5.287 2.243 ( 0.146 0.085 0.498) 0.526 2.248 ( 0.329 0.190 8.954) 8.962 2.299 ( -0.023 -0.013 -1.518) 1.518 2.322 ( 1.916 1.106 0.798) 2.352 2.429 ( -3.426 -1.978 -1.454) 4.215 2.453 ( -0.791 -0.457 3.712) 3.822 2.502 ( -2.054 -1.186 -3.673) 4.372 2.511 ( -0.188 -0.108 -3.570) 3.577 2.524 ( 1.332 0.769 1.413) 2.089 2.540 ( -0.363 -0.209 -2.175) 2.215 2.560 ( -1.038 -0.600 0.049) 1.200 2.580 ( 1.754 1.013 -1.280) 2.396 2.622 ( -1.576 -0.910 -1.422) 2.309 2.656 ( 0.222 0.128 -0.921) 0.956 2.660 ( 2.236 1.291 -0.741) 2.686 2.672 ( 2.615 1.510 -0.156) 3.024 2.694 ( 0.089 0.051 -3.572) 3.573 2.740 ( -0.087 -0.050 2.630) 2.632 2.752 ( 0.512 0.296 1.970) 2.057 2.788 ( 2.636 1.522 0.315) 3.061 2.816 ( -0.186 -0.108 -8.049) 8.052 2.905 ( 0.551 0.318 -3.526) 3.583 2.912 ( 0.745 0.430 -0.098) 0.866 3.027 ( 1.146 0.661 9.905) 9.993 3.272 ( 0.297 0.172 0.173) 0.384 3.356 ( 0.676 0.390 0.988) 1.259 3.366 ( 0.867 0.500 1.330) 1.665 3.423 ( -0.787 -0.454 -0.669) 1.128 3.424 ( 0.424 0.245 -1.706) 1.775 3.445 ( 0.854 0.493 -0.734) 1.230 3.460 ( 0.815 0.471 -1.617) 1.871 3.524 ( -0.849 -0.490 1.008) 1.406 3.563 ( 1.710 0.987 1.964) 2.785 3.640 ( -1.069 -0.617 -3.047) 3.287 3.666 ( 0.181 0.105 -2.187) 2.197 3.949 ( 0.717 0.414 4.988) 5.057 4.242 ( 0.731 0.422 -5.660) 5.722 4.810 ( 0.333 0.192 5.268) 5.282 5.123 ( -0.173 -0.100 -6.776) 6.779 8.188 ( -5.425 -3.132 4.214) 7.550 8.356 ( -8.264 -4.771 -1.043) 9.600 8.357 ( 1.952 1.127 8.372) 8.670 8.375 ( -0.603 -0.348 5.819) 5.860 8.671 ( 8.491 4.902 -1.180) 9.876 8.820 ( -1.199 -0.692 -9.589) 9.689 ======================= Grid point 93 (29/32) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -8.550 -4.937 3.256) 10.396 0.967 ( -5.106 -2.948 3.851) 7.042 0.979 ( -7.990 -4.613 1.732) 9.388 1.111 ( -0.247 -0.142 -2.584) 2.600 1.130 ( 2.414 1.394 -1.413) 3.125 1.176 ( 1.547 0.893 -1.076) 2.086 1.254 ( 0.168 0.097 -0.337) 0.389 1.278 ( 0.504 0.291 5.818) 5.847 1.387 ( 3.569 2.060 7.022) 8.142 1.423 ( 1.115 0.644 -11.286) 11.360 1.481 ( 3.650 2.107 -6.741) 7.950 1.487 ( 1.368 0.790 0.077) 1.581 1.621 ( -5.805 -3.352 -0.927) 6.767 1.650 ( -1.625 -0.938 2.864) 3.424 1.768 ( -0.443 -0.256 2.944) 2.988 1.807 ( -0.301 -0.174 5.987) 5.998 1.914 ( -0.001 -0.001 -3.080) 3.080 1.933 ( 1.344 0.776 -5.471) 5.687 2.138 ( -1.854 -1.070 3.059) 3.734 2.189 ( 1.229 0.709 1.048) 1.764 2.193 ( -0.327 -0.189 2.971) 2.995 2.227 ( -0.029 -0.017 -0.928) 0.929 2.283 ( 0.745 0.430 -2.659) 2.794 2.333 ( -0.345 -0.199 5.525) 5.540 2.366 ( -1.264 -0.730 -2.218) 2.655 2.381 ( 1.190 0.687 2.688) 3.019 2.440 ( -0.956 -0.552 -2.091) 2.365 2.448 ( -0.421 -0.243 -1.471) 1.549 2.494 ( -2.493 -1.439 -2.626) 3.897 2.504 ( -0.049 -0.029 3.498) 3.498 2.504 ( -1.397 -0.806 -1.981) 2.555 2.562 ( 0.959 0.554 -0.317) 1.152 2.593 ( 0.799 0.461 -0.341) 0.983 2.613 ( -0.383 -0.221 -0.205) 0.487 2.646 ( -1.036 -0.598 1.861) 2.212 2.677 ( 1.242 0.717 -2.312) 2.721 2.681 ( 1.370 0.791 -1.783) 2.384 2.720 ( 1.020 0.589 -7.740) 7.829 2.750 ( 2.509 1.449 3.023) 4.187 2.760 ( -0.497 -0.287 -0.121) 0.586 2.779 ( 1.611 0.930 1.283) 2.260 2.846 ( 2.299 1.327 1.436) 3.018 2.879 ( 1.243 0.718 -3.939) 4.192 2.953 ( 3.242 1.872 0.012) 3.744 3.140 ( 0.528 0.305 8.309) 8.332 3.256 ( -1.038 -0.600 -2.083) 2.403 3.366 ( -0.503 -0.291 0.867) 1.044 3.390 ( 0.221 0.128 0.622) 0.673 3.403 ( -0.323 -0.187 -0.195) 0.421 3.446 ( 2.033 1.173 0.677) 2.443 3.457 ( 0.777 0.449 -1.495) 1.743 3.459 ( 2.158 1.246 -1.106) 2.726 3.522 ( -0.814 -0.470 1.756) 1.991 3.590 ( -0.348 -0.201 -3.961) 3.981 3.611 ( 1.187 0.685 0.801) 1.587 3.655 ( 1.358 0.784 -1.595) 2.236 4.022 ( 0.763 0.441 6.409) 6.469 4.171 ( -0.279 -0.161 -8.522) 8.528 4.907 ( 2.195 1.267 9.008) 9.358 5.049 ( -0.214 -0.123 -6.768) 6.772 8.138 ( -3.427 -1.979 1.603) 4.269 8.213 ( -6.012 -3.471 -1.505) 7.104 8.344 ( -5.340 -3.083 1.520) 6.351 8.519 ( 2.197 1.268 10.837) 11.130 8.669 ( -3.986 -2.302 -9.965) 10.976 8.805 ( 7.588 4.381 0.466) 8.774 ======================= Grid point 98 (30/32) ======================= q-point: ( 0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.000 -6.383 3.099) 7.096 1.064 ( 0.000 -3.668 -1.636) 4.016 1.082 ( 0.000 1.391 -0.543) 1.494 1.105 ( -0.000 -3.567 0.962) 3.694 1.150 ( -0.000 -2.310 1.262) 2.632 1.180 ( 0.000 -1.682 -7.352) 7.542 1.197 ( -0.000 -1.393 7.539) 7.666 1.264 ( -0.000 6.615 4.693) 8.110 1.291 ( -0.000 0.786 3.594) 3.679 1.413 ( 0.000 4.228 -1.291) 4.421 1.417 ( 0.000 3.018 -7.957) 8.510 1.432 ( 0.000 4.548 -7.902) 9.117 1.689 ( -0.000 -5.110 1.737) 5.398 1.733 ( -0.000 -3.428 1.158) 3.618 1.800 ( -0.000 0.781 3.954) 4.030 1.804 ( -0.000 1.777 3.333) 3.777 1.895 ( 0.000 -1.492 -6.748) 6.911 1.918 ( 0.000 -0.357 -4.046) 4.062 2.151 ( -0.000 0.358 4.647) 4.661 2.177 ( -0.000 2.236 1.278) 2.576 2.219 ( -0.000 -1.079 1.910) 2.193 2.226 ( 0.000 0.700 -3.051) 3.130 2.304 ( -0.000 0.486 1.348) 1.433 2.321 ( -0.000 -5.731 3.815) 6.884 2.334 ( -0.000 0.559 4.119) 4.157 2.421 ( 0.000 0.017 -0.663) 0.663 2.464 ( 0.000 1.045 -4.567) 4.685 2.487 ( 0.000 -1.860 -3.927) 4.345 2.509 ( -0.000 -2.456 0.944) 2.631 2.513 ( -0.000 -0.898 3.412) 3.528 2.526 ( -0.000 -0.139 0.642) 0.657 2.551 ( -0.000 -0.613 1.404) 1.532 2.552 ( 0.000 0.187 -1.571) 1.582 2.611 ( 0.000 -0.497 -0.538) 0.732 2.635 ( 0.000 0.149 -0.189) 0.241 2.648 ( -0.000 0.186 0.102) 0.212 2.651 ( -0.000 0.693 0.130) 0.705 2.684 ( 0.000 1.940 -2.748) 3.363 2.736 ( 0.000 1.194 -6.619) 6.725 2.737 ( 0.000 1.753 -1.586) 2.364 2.792 ( -0.000 1.022 2.760) 2.943 2.835 ( -0.000 3.489 5.032) 6.123 2.859 ( 0.000 -1.275 -3.284) 3.523 2.895 ( 0.000 0.532 -1.933) 2.005 3.133 ( -0.000 2.406 7.987) 8.341 3.256 ( 0.000 0.898 -3.454) 3.569 3.377 ( -0.000 -0.038 1.787) 1.787 3.381 ( -0.000 0.967 2.529) 2.707 3.412 ( 0.000 0.374 -0.445) 0.581 3.419 ( 0.000 -0.519 -1.622) 1.703 3.425 ( 0.000 0.508 -0.899) 1.033 3.446 ( 0.000 1.560 -1.986) 2.526 3.541 ( -0.000 -1.445 2.230) 2.657 3.582 ( -0.000 1.215 2.357) 2.651 3.601 ( 0.000 -1.891 -3.236) 3.748 3.644 ( 0.000 1.014 -2.553) 2.747 4.009 ( -0.000 0.317 6.568) 6.575 4.170 ( 0.000 0.758 -7.782) 7.819 4.879 ( -0.000 0.531 7.677) 7.696 5.052 ( 0.000 1.220 -7.698) 7.794 8.254 ( -0.000 -6.779 4.593) 8.188 8.307 ( 0.000 -10.343 -2.260) 10.587 8.391 ( -0.000 -3.023 6.729) 7.377 8.491 ( -0.000 -0.900 9.258) 9.302 8.623 ( 0.000 8.574 -6.007) 10.469 8.756 ( 0.000 6.254 -8.895) 10.873 ======================= Grid point 99 (31/32) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -0.006 -6.576 -3.176) 7.303 1.014 ( -5.692 -3.293 3.176) 7.303 1.031 ( -4.646 -2.827 -4.260) 6.908 1.031 ( -0.126 -5.437 4.260) 6.908 1.150 ( 1.478 1.353 -0.987) 2.234 1.150 ( 0.432 1.956 0.987) 2.234 1.273 ( 0.231 -1.152 -5.634) 5.755 1.273 ( -1.113 -0.376 5.634) 5.755 1.375 ( 3.040 2.227 -6.873) 7.838 1.375 ( 0.409 3.746 6.873) 7.838 1.459 ( 4.275 3.822 -1.918) 6.047 1.459 ( 1.172 5.613 1.918) 6.047 1.658 ( -4.744 -3.073 -1.715) 5.907 1.658 ( -0.289 -5.645 1.715) 5.907 1.836 ( 2.364 -0.904 -3.956) 4.697 1.836 ( -1.965 1.596 3.956) 4.697 1.875 ( 0.318 0.233 -3.480) 3.502 1.875 ( 0.043 0.392 3.480) 3.502 2.193 ( -0.500 -1.453 -1.958) 2.489 2.193 ( -1.009 -1.160 1.958) 2.489 2.210 ( 0.224 0.837 -1.837) 2.031 2.210 ( 0.613 0.612 1.837) 2.031 2.288 ( 2.100 -3.429 -0.519) 4.054 2.288 ( -4.019 0.104 0.519) 4.054 2.404 ( -1.743 1.712 -2.952) 3.831 2.404 ( 2.354 -0.653 2.952) 3.831 2.433 ( -0.214 -0.944 -0.304) 1.014 2.433 ( -0.711 -0.657 0.304) 1.014 2.493 ( -1.823 -1.571 -0.576) 2.475 2.493 ( -0.449 -2.365 0.576) 2.475 2.546 ( 0.208 0.644 -1.139) 1.325 2.546 ( 0.454 0.502 1.139) 1.325 2.601 ( 0.184 -1.171 -1.201) 1.688 2.601 ( -1.107 -0.426 1.201) 1.688 2.627 ( -0.336 0.168 -4.965) 4.979 2.627 ( 0.314 -0.207 4.965) 4.979 2.686 ( 0.198 2.095 -1.900) 2.836 2.686 ( 1.716 1.219 1.900) 2.836 2.744 ( 0.484 3.733 -2.013) 4.269 2.744 ( 2.991 2.286 2.013) 4.269 2.826 ( 1.341 -0.172 -2.640) 2.966 2.826 ( -0.819 1.075 2.640) 2.966 2.895 ( 3.197 0.280 -2.925) 4.342 2.895 ( -1.356 2.908 2.925) 4.342 3.219 ( 0.749 0.593 -5.389) 5.473 3.219 ( 0.139 0.946 5.389) 5.473 3.391 ( -0.154 -0.432 -1.658) 1.720 3.391 ( -0.297 -0.349 1.658) 1.720 3.416 ( 1.757 0.405 -1.970) 2.670 3.416 ( -0.528 1.724 1.970) 2.670 3.443 ( 0.426 1.881 -1.520) 2.455 3.443 ( 1.416 1.309 1.520) 2.455 3.549 ( -0.739 -1.584 -2.634) 3.161 3.549 ( -1.002 -1.432 2.634) 3.161 3.628 ( 0.098 1.421 -1.945) 2.411 3.628 ( 1.182 0.796 1.945) 2.411 4.090 ( -0.284 0.523 -7.814) 7.837 4.090 ( 0.595 0.015 7.814) 7.837 4.979 ( -0.188 1.833 -8.159) 8.364 4.979 ( 1.681 0.754 8.159) 8.364 8.195 ( -2.021 -6.903 -2.489) 7.611 8.195 ( -4.968 -5.202 2.489) 7.611 8.450 ( -4.297 -2.802 -0.927) 5.213 8.450 ( -0.278 -5.122 0.927) 5.213 8.729 ( -3.200 9.667 -1.755) 10.333 8.729 ( 9.971 2.062 1.755) 10.333 ======================= Grid point 141 (32/32) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.000 -0.000 -0.674) 0.674 1.068 ( -0.000 0.000 0.674) 0.674 1.153 ( 0.000 -0.000 -2.013) 2.013 1.153 ( 0.000 -0.000 -2.013) 2.013 1.153 ( -0.000 0.000 2.013) 2.013 1.153 ( -0.000 0.000 2.013) 2.013 1.295 ( 0.000 -0.000 -9.890) 9.890 1.295 ( -0.000 0.000 9.890) 9.890 1.313 ( 0.000 -0.000 -7.186) 7.186 1.313 ( 0.000 -0.000 -7.186) 7.186 1.313 ( -0.000 0.000 7.186) 7.186 1.313 ( -0.000 0.000 7.186) 7.186 1.764 ( 0.000 -0.000 -1.703) 1.703 1.764 ( -0.000 0.000 1.703) 1.703 1.843 ( 0.000 -0.000 -6.555) 6.555 1.843 ( 0.000 -0.000 -6.555) 6.555 1.843 ( -0.000 0.000 6.555) 6.555 1.843 ( -0.000 0.000 6.555) 6.555 2.191 ( 0.000 -0.000 -3.890) 3.890 2.191 ( 0.000 -0.000 -3.890) 3.890 2.191 ( -0.000 0.000 3.890) 3.890 2.191 ( -0.000 0.000 3.890) 3.890 2.373 ( 0.000 -0.000 -5.988) 5.988 2.373 ( 0.000 -0.000 -5.988) 5.988 2.373 ( -0.000 0.000 5.988) 5.988 2.373 ( -0.000 0.000 5.988) 5.988 2.457 ( 0.000 -0.000 -6.540) 6.540 2.457 ( -0.000 0.000 6.540) 6.540 2.537 ( 0.000 -0.000 -1.191) 1.191 2.537 ( 0.000 -0.000 -1.191) 1.191 2.537 ( -0.000 0.000 1.191) 1.191 2.537 ( -0.000 0.000 1.191) 1.191 2.606 ( 0.000 -0.000 -7.788) 7.788 2.606 ( -0.000 0.000 7.788) 7.788 2.632 ( 0.000 -0.000 -1.051) 1.051 2.632 ( -0.000 0.000 1.051) 1.051 2.632 ( 0.000 -0.000 -1.051) 1.051 2.632 ( -0.000 0.000 1.051) 1.051 2.695 ( 0.000 -0.000 -1.572) 1.572 2.695 ( -0.000 0.000 1.572) 1.572 2.842 ( 0.000 -0.000 -3.857) 3.857 2.842 ( 0.000 -0.000 -3.857) 3.857 2.842 ( -0.000 0.000 3.857) 3.857 2.842 ( -0.000 0.000 3.857) 3.857 3.194 ( 0.000 -0.000 -6.491) 6.491 3.194 ( -0.000 0.000 6.491) 6.491 3.401 ( 0.000 -0.000 -2.290) 2.290 3.401 ( 0.000 -0.000 -2.290) 2.290 3.401 ( -0.000 0.000 2.290) 2.290 3.401 ( -0.000 0.000 2.290) 2.290 3.416 ( 0.000 -0.000 -1.273) 1.273 3.416 ( -0.000 0.000 1.273) 1.273 3.593 ( 0.000 -0.000 -3.149) 3.149 3.593 ( 0.000 -0.000 -3.149) 3.149 3.593 ( -0.000 0.000 3.149) 3.149 3.593 ( -0.000 0.000 3.149) 3.149 4.082 ( 0.000 -0.000 -7.676) 7.676 4.082 ( -0.000 0.000 7.676) 7.676 4.958 ( 0.000 -0.000 -8.164) 8.164 4.958 ( -0.000 0.000 8.164) 8.164 8.427 ( 0.000 -0.000 -5.910) 5.910 8.427 ( -0.000 0.000 5.910) 5.910 8.427 ( 0.000 -0.000 -5.910) 5.910 8.427 ( -0.000 0.000 5.910) 5.910 8.593 ( 0.000 -0.000 -11.084) 11.084 8.593 ( -0.000 0.000 11.084) 11.084 =================== 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 3/14256 10.0 49.341 49.341 60.870 0.000 -0.000 0.000 3/14256 20.0 7.542 7.542 10.525 0.000 -0.000 0.000 3/14256 30.0 2.933 2.933 4.347 0.000 -0.000 0.000 3/14256 40.0 1.693 1.693 2.607 0.000 -0.000 0.000 3/14256 50.0 1.181 1.181 1.863 0.000 -0.000 0.000 3/14256 60.0 0.914 0.914 1.463 0.000 -0.000 0.000 3/14256 70.0 0.755 0.755 1.216 0.000 -0.000 0.000 3/14256 80.0 0.652 0.652 1.050 0.000 -0.000 0.000 3/14256 90.0 0.579 0.579 0.931 0.000 -0.000 0.000 3/14256 100.0 0.525 0.525 0.840 0.000 -0.000 0.000 3/14256 110.0 0.483 0.483 0.769 0.000 -0.000 0.000 3/14256 120.0 0.449 0.449 0.710 0.000 -0.000 0.000 3/14256 130.0 0.420 0.420 0.661 0.000 -0.000 0.000 3/14256 140.0 0.396 0.396 0.619 0.000 -0.000 0.000 3/14256 150.0 0.374 0.374 0.583 0.000 -0.000 0.000 3/14256 160.0 0.355 0.355 0.551 0.000 -0.000 0.000 3/14256 170.0 0.338 0.338 0.523 0.000 -0.000 0.000 3/14256 180.0 0.323 0.323 0.497 0.000 -0.000 0.000 3/14256 190.0 0.309 0.309 0.474 0.000 -0.000 0.000 3/14256 200.0 0.296 0.296 0.453 0.000 -0.000 0.000 3/14256 210.0 0.285 0.285 0.434 0.000 -0.000 0.000 3/14256 220.0 0.274 0.274 0.416 0.000 -0.000 0.000 3/14256 230.0 0.264 0.264 0.400 0.000 -0.000 0.000 3/14256 240.0 0.254 0.254 0.385 0.000 -0.000 0.000 3/14256 250.0 0.245 0.245 0.371 0.000 -0.000 0.000 3/14256 260.0 0.237 0.237 0.358 0.000 -0.000 0.000 3/14256 270.0 0.229 0.229 0.346 0.000 -0.000 0.000 3/14256 280.0 0.222 0.222 0.334 0.000 -0.000 0.000 3/14256 290.0 0.215 0.215 0.324 0.000 -0.000 0.000 3/14256 300.0 0.209 0.209 0.314 0.000 -0.000 0.000 3/14256 310.0 0.203 0.203 0.304 0.000 -0.000 0.000 3/14256 320.0 0.197 0.197 0.295 0.000 -0.000 0.000 3/14256 330.0 0.192 0.192 0.287 0.000 -0.000 0.000 3/14256 340.0 0.187 0.187 0.279 0.000 -0.000 0.000 3/14256 350.0 0.182 0.182 0.272 0.000 -0.000 0.000 3/14256 360.0 0.177 0.177 0.265 0.000 -0.000 0.000 3/14256 370.0 0.173 0.173 0.258 0.000 -0.000 0.000 3/14256 380.0 0.169 0.169 0.251 0.000 -0.000 0.000 3/14256 390.0 0.165 0.165 0.245 0.000 -0.000 0.000 3/14256 400.0 0.161 0.161 0.240 0.000 -0.000 0.000 3/14256 410.0 0.157 0.157 0.234 0.000 -0.000 0.000 3/14256 420.0 0.154 0.154 0.229 0.000 -0.000 0.000 3/14256 430.0 0.151 0.151 0.224 0.000 -0.000 0.000 3/14256 440.0 0.147 0.147 0.219 0.000 -0.000 0.000 3/14256 450.0 0.144 0.144 0.214 0.000 -0.000 0.000 3/14256 460.0 0.141 0.141 0.210 0.000 -0.000 0.000 3/14256 470.0 0.138 0.138 0.205 0.000 -0.000 0.000 3/14256 480.0 0.136 0.136 0.201 0.000 -0.000 0.000 3/14256 490.0 0.133 0.133 0.197 0.000 -0.000 0.000 3/14256 500.0 0.131 0.131 0.194 0.000 -0.000 0.000 3/14256 510.0 0.128 0.128 0.190 0.000 -0.000 0.000 3/14256 520.0 0.126 0.126 0.186 0.000 -0.000 0.000 3/14256 530.0 0.124 0.124 0.183 0.000 -0.000 0.000 3/14256 540.0 0.121 0.121 0.180 0.000 -0.000 0.000 3/14256 550.0 0.119 0.119 0.177 0.000 -0.000 0.000 3/14256 560.0 0.117 0.117 0.174 0.000 -0.000 0.000 3/14256 570.0 0.115 0.115 0.171 0.000 -0.000 0.000 3/14256 580.0 0.113 0.113 0.168 0.000 -0.000 0.000 3/14256 590.0 0.112 0.112 0.165 0.000 -0.000 0.000 3/14256 600.0 0.110 0.110 0.162 0.000 -0.000 0.000 3/14256 610.0 0.108 0.108 0.160 0.000 -0.000 0.000 3/14256 620.0 0.106 0.106 0.157 0.000 -0.000 0.000 3/14256 630.0 0.105 0.105 0.155 0.000 -0.000 0.000 3/14256 640.0 0.103 0.103 0.152 0.000 -0.000 0.000 3/14256 650.0 0.102 0.102 0.150 0.000 -0.000 0.000 3/14256 660.0 0.100 0.100 0.148 0.000 -0.000 0.000 3/14256 670.0 0.099 0.099 0.146 0.000 -0.000 0.000 3/14256 680.0 0.097 0.097 0.144 0.000 -0.000 0.000 3/14256 690.0 0.096 0.096 0.142 0.000 -0.000 0.000 3/14256 700.0 0.095 0.095 0.140 0.000 -0.000 0.000 3/14256 710.0 0.093 0.093 0.138 0.000 -0.000 0.000 3/14256 720.0 0.092 0.092 0.136 0.000 -0.000 0.000 3/14256 730.0 0.091 0.091 0.134 0.000 -0.000 0.000 3/14256 740.0 0.090 0.090 0.132 0.000 -0.000 0.000 3/14256 750.0 0.089 0.089 0.131 0.000 -0.000 0.000 3/14256 760.0 0.087 0.087 0.129 0.000 -0.000 0.000 3/14256 770.0 0.086 0.086 0.127 0.000 -0.000 0.000 3/14256 780.0 0.085 0.085 0.126 0.000 -0.000 0.000 3/14256 790.0 0.084 0.084 0.124 0.000 -0.000 0.000 3/14256 800.0 0.083 0.083 0.123 0.000 -0.000 0.000 3/14256 810.0 0.082 0.082 0.121 0.000 -0.000 0.000 3/14256 820.0 0.081 0.081 0.120 0.000 -0.000 0.000 3/14256 830.0 0.080 0.080 0.118 0.000 -0.000 0.000 3/14256 840.0 0.079 0.079 0.117 0.000 -0.000 0.000 3/14256 850.0 0.078 0.078 0.116 0.000 -0.000 0.000 3/14256 860.0 0.078 0.078 0.114 0.000 -0.000 0.000 3/14256 870.0 0.077 0.077 0.113 0.000 -0.000 0.000 3/14256 880.0 0.076 0.076 0.112 0.000 -0.000 0.000 3/14256 890.0 0.075 0.075 0.110 0.000 -0.000 0.000 3/14256 900.0 0.074 0.074 0.109 0.000 -0.000 0.000 3/14256 910.0 0.073 0.073 0.108 0.000 -0.000 0.000 3/14256 920.0 0.073 0.073 0.107 0.000 -0.000 0.000 3/14256 930.0 0.072 0.072 0.106 0.000 -0.000 0.000 3/14256 940.0 0.071 0.071 0.105 0.000 -0.000 0.000 3/14256 950.0 0.070 0.070 0.104 0.000 -0.000 0.000 3/14256 960.0 0.070 0.070 0.102 0.000 -0.000 0.000 3/14256 970.0 0.069 0.069 0.101 0.000 -0.000 0.000 3/14256 980.0 0.068 0.068 0.100 0.000 -0.000 0.000 3/14256 990.0 0.068 0.068 0.099 0.000 -0.000 0.000 3/14256 1000.0 0.067 0.067 0.098 0.000 -0.000 0.000 3/14256 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:12:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|