----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:56:18]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.066370910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.085730209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.211067499999995 Atomic positions (fractional): *1 Cu 0.42660245784697 0.75000000000000 0.50137896914084 63.546 2 Cu 0.07339754215303 0.25000000000000 0.00137896914084 63.546 3 Cu 0.92660245784697 0.75000000000000 0.99862103085916 63.546 4 Cu 0.57339754215303 0.25000000000000 0.49862103085916 63.546 *5 Se 0.98023356261454 0.25000000000000 0.69494919228651 78.960 6 Se 0.01976643738546 0.75000000000000 0.30505080771349 78.960 7 Se 0.48023356261454 0.25000000000000 0.80505080771349 78.960 8 Se 0.51976643738546 0.75000000000000 0.19494919228651 78.960 *9 Se 0.89371475768643 0.25000000000000 0.46310948168243 78.960 10 Se 0.10628524231357 0.75000000000000 0.53689051831757 78.960 11 Se 0.39371475768643 0.25000000000000 0.03689051831757 78.960 12 Se 0.60628524231357 0.75000000000000 0.96310948168243 78.960 *13 Se 0.68006601450273 0.25000000000000 0.61516534070562 78.960 14 Se 0.81993398549727 0.75000000000000 0.11516534070562 78.960 15 Se 0.18006601450273 0.25000000000000 0.88483465929438 78.960 16 Se 0.31993398549727 0.75000000000000 0.38483465929438 78.960 *17 Se 0.60373131224593 0.75000000000000 0.42460270064445 78.960 18 Se 0.39626868775407 0.25000000000000 0.57539729935554 78.960 19 Se 0.10373131224593 0.75000000000000 0.07539729935554 78.960 20 Se 0.89626868775407 0.25000000000000 0.92460270064446 78.960 *21 Se 0.75855290869768 0.75000000000000 0.77073626598044 78.960 22 Se 0.24144709130232 0.25000000000000 0.22926373401956 78.960 23 Se 0.25855290869768 0.75000000000000 0.72926373401956 78.960 24 Se 0.74144709130232 0.25000000000000 0.27073626598044 78.960 *25 In 0.68775200840351 0.25000000000000 0.86152979808098 114.818 26 In 0.31224799159649 0.75000000000000 0.13847020191902 114.818 27 In 0.18775200840351 0.25000000000000 0.63847020191902 114.818 28 In 0.81224799159649 0.75000000000000 0.36152979808098 114.818 *29 La 0.64036787233684 0.25000000000000 0.09357493095479 138.905 30 La 0.35963212766316 0.75000000000000 0.90642506904521 138.905 31 La 0.14036787233684 0.25000000000000 0.40642506904521 138.905 32 La 0.85963212766316 0.75000000000000 0.59357493095479 138.905 *33 La 0.98096709321412 0.25000000000000 0.17746346122975 138.905 34 La 0.01903290678588 0.75000000000000 0.82253653877025 138.905 35 La 0.48096709321412 0.25000000000000 0.32253653877025 138.905 36 La 0.51903290678588 0.75000000000000 0.67746346122975 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.066370910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.085730209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.211067499999995 Atomic positions (fractional): *1 Cu 0.42660245784697 0.75000000000000 0.50137896914084 63.546 > 1 2 Cu 0.07339754215303 0.25000000000000 0.00137896914084 63.546 > 2 3 Cu 0.92660245784697 0.75000000000000 0.99862103085916 63.546 > 3 4 Cu 0.57339754215303 0.25000000000000 0.49862103085916 63.546 > 4 *5 Se 0.98023356261454 0.25000000000000 0.69494919228651 78.960 > 5 6 Se 0.01976643738546 0.75000000000000 0.30505080771349 78.960 > 6 7 Se 0.48023356261454 0.25000000000000 0.80505080771349 78.960 > 7 8 Se 0.51976643738546 0.75000000000000 0.19494919228651 78.960 > 8 *9 Se 0.89371475768643 0.25000000000000 0.46310948168243 78.960 > 9 10 Se 0.10628524231357 0.75000000000000 0.53689051831757 78.960 > 10 11 Se 0.39371475768643 0.25000000000000 0.03689051831757 78.960 > 11 12 Se 0.60628524231357 0.75000000000000 0.96310948168243 78.960 > 12 *13 Se 0.68006601450273 0.25000000000000 0.61516534070562 78.960 > 13 14 Se 0.81993398549727 0.75000000000000 0.11516534070562 78.960 > 14 15 Se 0.18006601450273 0.25000000000000 0.88483465929438 78.960 > 15 16 Se 0.31993398549727 0.75000000000000 0.38483465929438 78.960 > 16 *17 Se 0.60373131224593 0.75000000000000 0.42460270064445 78.960 > 17 18 Se 0.39626868775407 0.25000000000000 0.57539729935554 78.960 > 18 19 Se 0.10373131224593 0.75000000000000 0.07539729935554 78.960 > 19 20 Se 0.89626868775407 0.25000000000000 0.92460270064446 78.960 > 20 *21 Se 0.75855290869768 0.75000000000000 0.77073626598044 78.960 > 21 22 Se 0.24144709130232 0.25000000000000 0.22926373401956 78.960 > 22 23 Se 0.25855290869768 0.75000000000000 0.72926373401956 78.960 > 23 24 Se 0.74144709130232 0.25000000000000 0.27073626598044 78.960 > 24 *25 In 0.68775200840351 0.25000000000000 0.86152979808098 114.818 > 25 26 In 0.31224799159649 0.75000000000000 0.13847020191902 114.818 > 26 27 In 0.18775200840351 0.25000000000000 0.63847020191902 114.818 > 27 28 In 0.81224799159649 0.75000000000000 0.36152979808098 114.818 > 28 *29 La 0.64036787233684 0.25000000000000 0.09357493095479 138.905 > 29 30 La 0.35963212766316 0.75000000000000 0.90642506904521 138.905 > 30 31 La 0.14036787233684 0.25000000000000 0.40642506904521 138.905 > 31 32 La 0.85963212766316 0.75000000000000 0.59357493095479 138.905 > 32 *33 La 0.98096709321412 0.25000000000000 0.17746346122975 138.905 > 33 34 La 0.01903290678588 0.75000000000000 0.82253653877025 138.905 > 34 35 La 0.48096709321412 0.25000000000000 0.32253653877025 138.905 > 35 36 La 0.51903290678588 0.75000000000000 0.67746346122975 138.905 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.066370910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.257190629999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.211067499999995 Atomic positions (fractional): *1 Cu 0.42660245784697 0.25000000000000 0.50137896914084 63.546 > 1 2 Cu 0.42660245784697 0.58333333333333 0.50137896914084 63.546 > 1 3 Cu 0.42660245784697 0.91666666666667 0.50137896914084 63.546 > 1 4 Cu 0.07339754215303 0.08333333333333 0.00137896914084 63.546 > 2 5 Cu 0.07339754215303 0.41666666666667 0.00137896914084 63.546 > 2 6 Cu 0.07339754215303 0.75000000000000 0.00137896914084 63.546 > 2 7 Cu 0.92660245784697 0.25000000000000 0.99862103085916 63.546 > 3 8 Cu 0.92660245784697 0.58333333333333 0.99862103085916 63.546 > 3 9 Cu 0.92660245784697 0.91666666666667 0.99862103085916 63.546 > 3 10 Cu 0.57339754215303 0.08333333333333 0.49862103085916 63.546 > 4 11 Cu 0.57339754215303 0.41666666666667 0.49862103085916 63.546 > 4 12 Cu 0.57339754215303 0.75000000000000 0.49862103085916 63.546 > 4 *13 Se 0.98023356261454 0.08333333333333 0.69494919228651 78.960 > 5 14 Se 0.98023356261454 0.41666666666667 0.69494919228651 78.960 > 5 15 Se 0.98023356261454 0.75000000000000 0.69494919228651 78.960 > 5 16 Se 0.01976643738546 0.25000000000000 0.30505080771349 78.960 > 6 17 Se 0.01976643738546 0.58333333333333 0.30505080771349 78.960 > 6 18 Se 0.01976643738546 0.91666666666667 0.30505080771349 78.960 > 6 19 Se 0.48023356261454 0.08333333333333 0.80505080771349 78.960 > 7 20 Se 0.48023356261454 0.41666666666667 0.80505080771349 78.960 > 7 21 Se 0.48023356261454 0.75000000000000 0.80505080771349 78.960 > 7 22 Se 0.51976643738546 0.25000000000000 0.19494919228651 78.960 > 8 23 Se 0.51976643738546 0.58333333333333 0.19494919228651 78.960 > 8 24 Se 0.51976643738546 0.91666666666667 0.19494919228651 78.960 > 8 *25 Se 0.89371475768643 0.08333333333333 0.46310948168243 78.960 > 9 26 Se 0.89371475768643 0.41666666666667 0.46310948168243 78.960 > 9 27 Se 0.89371475768643 0.75000000000000 0.46310948168243 78.960 > 9 28 Se 0.10628524231357 0.25000000000000 0.53689051831757 78.960 > 10 29 Se 0.10628524231357 0.58333333333333 0.53689051831757 78.960 > 10 30 Se 0.10628524231357 0.91666666666667 0.53689051831757 78.960 > 10 31 Se 0.39371475768643 0.08333333333333 0.03689051831757 78.960 > 11 32 Se 0.39371475768643 0.41666666666667 0.03689051831757 78.960 > 11 33 Se 0.39371475768643 0.75000000000000 0.03689051831757 78.960 > 11 34 Se 0.60628524231357 0.25000000000000 0.96310948168243 78.960 > 12 35 Se 0.60628524231357 0.58333333333333 0.96310948168243 78.960 > 12 36 Se 0.60628524231357 0.91666666666667 0.96310948168243 78.960 > 12 *37 Se 0.68006601450273 0.08333333333333 0.61516534070562 78.960 > 13 38 Se 0.68006601450273 0.41666666666667 0.61516534070562 78.960 > 13 39 Se 0.68006601450273 0.75000000000000 0.61516534070562 78.960 > 13 40 Se 0.81993398549727 0.25000000000000 0.11516534070562 78.960 > 14 41 Se 0.81993398549727 0.58333333333333 0.11516534070562 78.960 > 14 42 Se 0.81993398549727 0.91666666666667 0.11516534070562 78.960 > 14 43 Se 0.18006601450273 0.08333333333333 0.88483465929438 78.960 > 15 44 Se 0.18006601450273 0.41666666666667 0.88483465929438 78.960 > 15 45 Se 0.18006601450273 0.75000000000000 0.88483465929438 78.960 > 15 46 Se 0.31993398549727 0.25000000000000 0.38483465929438 78.960 > 16 47 Se 0.31993398549727 0.58333333333333 0.38483465929438 78.960 > 16 48 Se 0.31993398549727 0.91666666666667 0.38483465929438 78.960 > 16 *49 Se 0.60373131224593 0.25000000000000 0.42460270064445 78.960 > 17 50 Se 0.60373131224593 0.58333333333333 0.42460270064445 78.960 > 17 51 Se 0.60373131224593 0.91666666666667 0.42460270064445 78.960 > 17 52 Se 0.39626868775407 0.08333333333333 0.57539729935554 78.960 > 18 53 Se 0.39626868775407 0.41666666666667 0.57539729935554 78.960 > 18 54 Se 0.39626868775407 0.75000000000000 0.57539729935554 78.960 > 18 55 Se 0.10373131224593 0.25000000000000 0.07539729935554 78.960 > 19 56 Se 0.10373131224593 0.58333333333333 0.07539729935554 78.960 > 19 57 Se 0.10373131224593 0.91666666666667 0.07539729935554 78.960 > 19 58 Se 0.89626868775407 0.08333333333333 0.92460270064446 78.960 > 20 59 Se 0.89626868775407 0.41666666666667 0.92460270064446 78.960 > 20 60 Se 0.89626868775407 0.75000000000000 0.92460270064446 78.960 > 20 *61 Se 0.75855290869768 0.25000000000000 0.77073626598044 78.960 > 21 62 Se 0.75855290869768 0.58333333333333 0.77073626598044 78.960 > 21 63 Se 0.75855290869768 0.91666666666667 0.77073626598044 78.960 > 21 64 Se 0.24144709130232 0.08333333333333 0.22926373401956 78.960 > 22 65 Se 0.24144709130232 0.41666666666667 0.22926373401956 78.960 > 22 66 Se 0.24144709130232 0.75000000000000 0.22926373401956 78.960 > 22 67 Se 0.25855290869768 0.25000000000000 0.72926373401956 78.960 > 23 68 Se 0.25855290869768 0.58333333333333 0.72926373401956 78.960 > 23 69 Se 0.25855290869768 0.91666666666667 0.72926373401956 78.960 > 23 70 Se 0.74144709130232 0.08333333333333 0.27073626598044 78.960 > 24 71 Se 0.74144709130232 0.41666666666667 0.27073626598044 78.960 > 24 72 Se 0.74144709130232 0.75000000000000 0.27073626598044 78.960 > 24 *73 In 0.68775200840351 0.08333333333333 0.86152979808098 114.818 > 25 74 In 0.68775200840351 0.41666666666667 0.86152979808098 114.818 > 25 75 In 0.68775200840351 0.75000000000000 0.86152979808098 114.818 > 25 76 In 0.31224799159649 0.25000000000000 0.13847020191902 114.818 > 26 77 In 0.31224799159649 0.58333333333333 0.13847020191902 114.818 > 26 78 In 0.31224799159649 0.91666666666667 0.13847020191902 114.818 > 26 79 In 0.18775200840351 0.08333333333333 0.63847020191902 114.818 > 27 80 In 0.18775200840351 0.41666666666667 0.63847020191902 114.818 > 27 81 In 0.18775200840351 0.75000000000000 0.63847020191902 114.818 > 27 82 In 0.81224799159649 0.25000000000000 0.36152979808098 114.818 > 28 83 In 0.81224799159649 0.58333333333333 0.36152979808098 114.818 > 28 84 In 0.81224799159649 0.91666666666667 0.36152979808098 114.818 > 28 *85 La 0.64036787233684 0.08333333333333 0.09357493095479 138.905 > 29 86 La 0.64036787233684 0.41666666666667 0.09357493095479 138.905 > 29 87 La 0.64036787233684 0.75000000000000 0.09357493095479 138.905 > 29 88 La 0.35963212766316 0.25000000000000 0.90642506904521 138.905 > 30 89 La 0.35963212766316 0.58333333333333 0.90642506904521 138.905 > 30 90 La 0.35963212766316 0.91666666666667 0.90642506904521 138.905 > 30 91 La 0.14036787233684 0.08333333333333 0.40642506904521 138.905 > 31 92 La 0.14036787233684 0.41666666666667 0.40642506904521 138.905 > 31 93 La 0.14036787233684 0.75000000000000 0.40642506904521 138.905 > 31 94 La 0.85963212766316 0.25000000000000 0.59357493095479 138.905 > 32 95 La 0.85963212766316 0.58333333333333 0.59357493095479 138.905 > 32 96 La 0.85963212766316 0.91666666666667 0.59357493095479 138.905 > 32 *97 La 0.98096709321412 0.08333333333333 0.17746346122975 138.905 > 33 98 La 0.98096709321412 0.41666666666667 0.17746346122975 138.905 > 33 99 La 0.98096709321412 0.75000000000000 0.17746346122975 138.905 > 33 100 La 0.01903290678588 0.25000000000000 0.82253653877025 138.905 > 34 101 La 0.01903290678588 0.58333333333333 0.82253653877025 138.905 > 34 102 La 0.01903290678588 0.91666666666667 0.82253653877025 138.905 > 34 103 La 0.48096709321412 0.08333333333333 0.32253653877025 138.905 > 35 104 La 0.48096709321412 0.41666666666667 0.32253653877025 138.905 > 35 105 La 0.48096709321412 0.75000000000000 0.32253653877025 138.905 > 35 106 La 0.51903290678588 0.25000000000000 0.67746346122975 138.905 > 36 107 La 0.51903290678588 0.58333333333333 0.67746346122975 138.905 > 36 108 La 0.51903290678588 0.91666666666667 0.67746346122975 138.905 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.0428097 0.0000000 0.0000000 0.0000000 12.9688276 0.0000000 0.0000000 0.0000000 12.4841253 -------------------------- Born effective charges -------------------------- 1 Cu 0.7668171 0.0000000 -0.1177109 0.0000000 0.7661698 0.0000000 -0.1171690 0.0000000 0.3490370 2 Cu 0.7668171 0.0000000 0.1177109 0.0000000 0.7661698 0.0000000 0.1171690 0.0000000 0.3490370 3 Cu 0.7668171 0.0000000 0.1177109 0.0000000 0.7661698 0.0000000 0.1171690 0.0000000 0.3490370 4 Cu 0.7668171 0.0000000 -0.1177109 0.0000000 0.7661698 0.0000000 -0.1171690 0.0000000 0.3490370 5 Se -2.5448720 0.0000000 -0.4530831 0.0000000 -2.9495574 0.0000000 -0.2288739 0.0000000 -2.7527605 6 Se -2.5448720 0.0000000 -0.4530831 0.0000000 -2.9495574 0.0000000 -0.2288739 0.0000000 -2.7527605 7 Se -2.5448720 0.0000000 0.4530831 0.0000000 -2.9495574 0.0000000 0.2288739 0.0000000 -2.7527605 8 Se -2.5448720 0.0000000 0.4530831 0.0000000 -2.9495574 0.0000000 0.2288739 0.0000000 -2.7527605 9 Se -2.0348456 0.0000000 -0.4973691 0.0000000 -3.3337991 0.0000000 0.1291682 0.0000000 -3.1205884 10 Se -2.0348456 0.0000000 -0.4973691 0.0000000 -3.3337991 0.0000000 0.1291682 0.0000000 -3.1205884 11 Se -2.0348456 0.0000000 0.4973691 0.0000000 -3.3337991 0.0000000 -0.1291682 0.0000000 -3.1205884 12 Se -2.0348456 0.0000000 0.4973691 0.0000000 -3.3337991 0.0000000 -0.1291682 0.0000000 -3.1205884 13 Se -3.3704945 0.0000000 0.1557317 0.0000000 -2.8376482 0.0000000 0.0402259 0.0000000 -1.3722337 14 Se -3.3704945 0.0000000 -0.1557317 0.0000000 -2.8376482 0.0000000 -0.0402259 0.0000000 -1.3722337 15 Se -3.3704945 0.0000000 -0.1557317 0.0000000 -2.8376482 0.0000000 -0.0402259 0.0000000 -1.3722337 16 Se -3.3704945 0.0000000 0.1557317 0.0000000 -2.8376482 0.0000000 0.0402259 0.0000000 -1.3722337 17 Se -2.9562811 0.0000000 0.1428583 0.0000000 -2.3063541 0.0000000 0.2206460 0.0000000 -1.9509236 18 Se -2.9562811 0.0000000 0.1428583 0.0000000 -2.3063541 0.0000000 0.2206460 0.0000000 -1.9509236 19 Se -2.9562811 0.0000000 -0.1428583 0.0000000 -2.3063541 0.0000000 -0.2206460 0.0000000 -1.9509236 20 Se -2.9562811 0.0000000 -0.1428583 0.0000000 -2.3063541 0.0000000 -0.2206460 0.0000000 -1.9509236 21 Se -2.5892780 0.0000000 0.0998463 0.0000000 -2.4206408 0.0000000 0.1910850 0.0000000 -2.7887420 22 Se -2.5892780 0.0000000 0.0998463 0.0000000 -2.4206408 0.0000000 0.1910850 0.0000000 -2.7887420 23 Se -2.5892780 0.0000000 -0.0998463 0.0000000 -2.4206408 0.0000000 -0.1910850 0.0000000 -2.7887420 24 Se -2.5892780 0.0000000 -0.0998463 0.0000000 -2.4206408 0.0000000 -0.1910850 0.0000000 -2.7887420 25 In 4.5737573 0.0000000 -0.2276117 0.0000000 4.3231638 0.0000000 0.3924303 0.0000000 3.6687463 26 In 4.5737573 0.0000000 -0.2276117 0.0000000 4.3231638 0.0000000 0.3924303 0.0000000 3.6687463 27 In 4.5737573 0.0000000 0.2276117 0.0000000 4.3231638 0.0000000 -0.3924303 0.0000000 3.6687463 28 In 4.5737573 0.0000000 0.2276117 0.0000000 4.3231638 0.0000000 -0.3924303 0.0000000 3.6687463 29 La 4.1698303 0.0000000 -0.0666077 0.0000000 4.3311132 0.0000000 0.5159983 0.0000000 4.1017997 30 La 4.1698303 0.0000000 -0.0666077 0.0000000 4.3311132 0.0000000 0.5159983 0.0000000 4.1017997 31 La 4.1698303 0.0000000 0.0666077 0.0000000 4.3311132 0.0000000 -0.5159983 0.0000000 4.1017997 32 La 4.1698303 0.0000000 0.0666077 0.0000000 4.3311132 0.0000000 -0.5159983 0.0000000 4.1017997 33 La 3.9853664 0.0000000 -0.0835344 0.0000000 4.4275528 0.0000000 -0.6039148 0.0000000 3.8656651 34 La 3.9853664 0.0000000 -0.0835344 0.0000000 4.4275528 0.0000000 -0.6039148 0.0000000 3.8656651 35 La 3.9853664 0.0000000 0.0835344 0.0000000 4.4275528 0.0000000 0.6039148 0.0000000 3.8656651 36 La 3.9853664 0.0000000 0.0835344 0.0000000 4.4275528 0.0000000 0.6039148 0.0000000 3.8656651 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 17766/17766 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2376 Number of blocks in projector: 2376 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2376, 2331), data: False |-- (324, 324), data: True |-- (324, 324), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 14), data: (648, 32) @ (32, 14) |-- (148, 134), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 560 - Time: 0.689 Solver_block: 200 / 560 - Time: 0.576 Solver_block: 300 / 560 - Time: 0.569 Solver_block: 400 / 560 - Time: 0.594 Solver_block: 500 / 560 - Time: 0.565 Solver_block: 560 / 560 - Time: 0.393 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.663 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xz) -0.00000000 (xz) Permutation basis: 324/324 Permutation basis: 17766/17766 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2376 Number of blocks in projector: 2376 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2376, 2331), data: False |-- (324, 324), data: True |-- (324, 324), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 14), data: (648, 32) @ (32, 14) |-- (148, 134), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zx) 0.00000000 (zx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:56:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:56:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.066370910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.085730209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.211067499999995 Atomic positions (fractional): 1 Cu 0.42660245784697 0.75000000000000 0.50137896914084 63.546 2 Cu 0.07339754215303 0.25000000000000 0.00137896914084 63.546 3 Cu 0.92660245784697 0.75000000000000 0.99862103085916 63.546 4 Cu 0.57339754215303 0.25000000000000 0.49862103085916 63.546 5 Se 0.98023356261454 0.25000000000000 0.69494919228651 78.960 6 Se 0.01976643738546 0.75000000000000 0.30505080771349 78.960 7 Se 0.48023356261454 0.25000000000000 0.80505080771349 78.960 8 Se 0.51976643738546 0.75000000000000 0.19494919228651 78.960 9 Se 0.89371475768643 0.25000000000000 0.46310948168243 78.960 10 Se 0.10628524231357 0.75000000000000 0.53689051831757 78.960 11 Se 0.39371475768643 0.25000000000000 0.03689051831757 78.960 12 Se 0.60628524231357 0.75000000000000 0.96310948168243 78.960 13 Se 0.68006601450273 0.25000000000000 0.61516534070562 78.960 14 Se 0.81993398549727 0.75000000000000 0.11516534070562 78.960 15 Se 0.18006601450273 0.25000000000000 0.88483465929438 78.960 16 Se 0.31993398549727 0.75000000000000 0.38483465929438 78.960 17 Se 0.60373131224593 0.75000000000000 0.42460270064445 78.960 18 Se 0.39626868775407 0.25000000000000 0.57539729935554 78.960 19 Se 0.10373131224593 0.75000000000000 0.07539729935554 78.960 20 Se 0.89626868775407 0.25000000000000 0.92460270064446 78.960 21 Se 0.75855290869768 0.75000000000000 0.77073626598044 78.960 22 Se 0.24144709130232 0.25000000000000 0.22926373401956 78.960 23 Se 0.25855290869768 0.75000000000000 0.72926373401956 78.960 24 Se 0.74144709130232 0.25000000000000 0.27073626598044 78.960 25 In 0.68775200840351 0.25000000000000 0.86152979808098 114.818 26 In 0.31224799159649 0.75000000000000 0.13847020191902 114.818 27 In 0.18775200840351 0.25000000000000 0.63847020191902 114.818 28 In 0.81224799159649 0.75000000000000 0.36152979808098 114.818 29 La 0.64036787233684 0.25000000000000 0.09357493095479 138.905 30 La 0.35963212766316 0.75000000000000 0.90642506904521 138.905 31 La 0.14036787233684 0.25000000000000 0.40642506904521 138.905 32 La 0.85963212766316 0.75000000000000 0.59357493095479 138.905 33 La 0.98096709321412 0.25000000000000 0.17746346122975 138.905 34 La 0.01903290678588 0.75000000000000 0.82253653877025 138.905 35 La 0.48096709321412 0.25000000000000 0.32253653877025 138.905 36 La 0.51903290678588 0.75000000000000 0.67746346122975 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.066370910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.257190629999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.211067499999995 Atomic positions (fractional): 1 Cu 0.42660245784697 0.25000000000000 0.50137896914084 63.546 > 1 2 Cu 0.42660245784697 0.58333333333333 0.50137896914084 63.546 > 1 3 Cu 0.42660245784697 0.91666666666667 0.50137896914084 63.546 > 1 4 Cu 0.07339754215303 0.08333333333333 0.00137896914084 63.546 > 4 5 Cu 0.07339754215303 0.41666666666667 0.00137896914084 63.546 > 4 6 Cu 0.07339754215303 0.75000000000000 0.00137896914084 63.546 > 4 7 Cu 0.92660245784697 0.25000000000000 0.99862103085916 63.546 > 7 8 Cu 0.92660245784697 0.58333333333333 0.99862103085916 63.546 > 7 9 Cu 0.92660245784697 0.91666666666667 0.99862103085916 63.546 > 7 10 Cu 0.57339754215303 0.08333333333333 0.49862103085916 63.546 > 10 11 Cu 0.57339754215303 0.41666666666667 0.49862103085916 63.546 > 10 12 Cu 0.57339754215303 0.75000000000000 0.49862103085916 63.546 > 10 13 Se 0.98023356261454 0.08333333333333 0.69494919228651 78.960 > 13 14 Se 0.98023356261454 0.41666666666667 0.69494919228651 78.960 > 13 15 Se 0.98023356261454 0.75000000000000 0.69494919228651 78.960 > 13 16 Se 0.01976643738546 0.25000000000000 0.30505080771349 78.960 > 16 17 Se 0.01976643738546 0.58333333333333 0.30505080771349 78.960 > 16 18 Se 0.01976643738546 0.91666666666667 0.30505080771349 78.960 > 16 19 Se 0.48023356261454 0.08333333333333 0.80505080771349 78.960 > 19 20 Se 0.48023356261454 0.41666666666667 0.80505080771349 78.960 > 19 21 Se 0.48023356261454 0.75000000000000 0.80505080771349 78.960 > 19 22 Se 0.51976643738546 0.25000000000000 0.19494919228651 78.960 > 22 23 Se 0.51976643738546 0.58333333333333 0.19494919228651 78.960 > 22 24 Se 0.51976643738546 0.91666666666667 0.19494919228651 78.960 > 22 25 Se 0.89371475768643 0.08333333333333 0.46310948168243 78.960 > 25 26 Se 0.89371475768643 0.41666666666667 0.46310948168243 78.960 > 25 27 Se 0.89371475768643 0.75000000000000 0.46310948168243 78.960 > 25 28 Se 0.10628524231357 0.25000000000000 0.53689051831757 78.960 > 28 29 Se 0.10628524231357 0.58333333333333 0.53689051831757 78.960 > 28 30 Se 0.10628524231357 0.91666666666667 0.53689051831757 78.960 > 28 31 Se 0.39371475768643 0.08333333333333 0.03689051831757 78.960 > 31 32 Se 0.39371475768643 0.41666666666667 0.03689051831757 78.960 > 31 33 Se 0.39371475768643 0.75000000000000 0.03689051831757 78.960 > 31 34 Se 0.60628524231357 0.25000000000000 0.96310948168243 78.960 > 34 35 Se 0.60628524231357 0.58333333333333 0.96310948168243 78.960 > 34 36 Se 0.60628524231357 0.91666666666667 0.96310948168243 78.960 > 34 37 Se 0.68006601450273 0.08333333333333 0.61516534070562 78.960 > 37 38 Se 0.68006601450273 0.41666666666667 0.61516534070562 78.960 > 37 39 Se 0.68006601450273 0.75000000000000 0.61516534070562 78.960 > 37 40 Se 0.81993398549727 0.25000000000000 0.11516534070562 78.960 > 40 41 Se 0.81993398549727 0.58333333333333 0.11516534070562 78.960 > 40 42 Se 0.81993398549727 0.91666666666667 0.11516534070562 78.960 > 40 43 Se 0.18006601450273 0.08333333333333 0.88483465929438 78.960 > 43 44 Se 0.18006601450273 0.41666666666667 0.88483465929438 78.960 > 43 45 Se 0.18006601450273 0.75000000000000 0.88483465929438 78.960 > 43 46 Se 0.31993398549727 0.25000000000000 0.38483465929438 78.960 > 46 47 Se 0.31993398549727 0.58333333333333 0.38483465929438 78.960 > 46 48 Se 0.31993398549727 0.91666666666667 0.38483465929438 78.960 > 46 49 Se 0.60373131224593 0.25000000000000 0.42460270064445 78.960 > 49 50 Se 0.60373131224593 0.58333333333333 0.42460270064445 78.960 > 49 51 Se 0.60373131224593 0.91666666666667 0.42460270064445 78.960 > 49 52 Se 0.39626868775407 0.08333333333333 0.57539729935554 78.960 > 52 53 Se 0.39626868775407 0.41666666666667 0.57539729935554 78.960 > 52 54 Se 0.39626868775407 0.75000000000000 0.57539729935554 78.960 > 52 55 Se 0.10373131224593 0.25000000000000 0.07539729935554 78.960 > 55 56 Se 0.10373131224593 0.58333333333333 0.07539729935554 78.960 > 55 57 Se 0.10373131224593 0.91666666666667 0.07539729935554 78.960 > 55 58 Se 0.89626868775407 0.08333333333333 0.92460270064446 78.960 > 58 59 Se 0.89626868775407 0.41666666666667 0.92460270064446 78.960 > 58 60 Se 0.89626868775407 0.75000000000000 0.92460270064446 78.960 > 58 61 Se 0.75855290869768 0.25000000000000 0.77073626598044 78.960 > 61 62 Se 0.75855290869768 0.58333333333333 0.77073626598044 78.960 > 61 63 Se 0.75855290869768 0.91666666666667 0.77073626598044 78.960 > 61 64 Se 0.24144709130232 0.08333333333333 0.22926373401956 78.960 > 64 65 Se 0.24144709130232 0.41666666666667 0.22926373401956 78.960 > 64 66 Se 0.24144709130232 0.75000000000000 0.22926373401956 78.960 > 64 67 Se 0.25855290869768 0.25000000000000 0.72926373401956 78.960 > 67 68 Se 0.25855290869768 0.58333333333333 0.72926373401956 78.960 > 67 69 Se 0.25855290869768 0.91666666666667 0.72926373401956 78.960 > 67 70 Se 0.74144709130232 0.08333333333333 0.27073626598044 78.960 > 70 71 Se 0.74144709130232 0.41666666666667 0.27073626598044 78.960 > 70 72 Se 0.74144709130232 0.75000000000000 0.27073626598044 78.960 > 70 73 In 0.68775200840351 0.08333333333333 0.86152979808098 114.818 > 73 74 In 0.68775200840351 0.41666666666667 0.86152979808098 114.818 > 73 75 In 0.68775200840351 0.75000000000000 0.86152979808098 114.818 > 73 76 In 0.31224799159649 0.25000000000000 0.13847020191902 114.818 > 76 77 In 0.31224799159649 0.58333333333333 0.13847020191902 114.818 > 76 78 In 0.31224799159649 0.91666666666667 0.13847020191902 114.818 > 76 79 In 0.18775200840351 0.08333333333333 0.63847020191902 114.818 > 79 80 In 0.18775200840351 0.41666666666667 0.63847020191902 114.818 > 79 81 In 0.18775200840351 0.75000000000000 0.63847020191902 114.818 > 79 82 In 0.81224799159649 0.25000000000000 0.36152979808098 114.818 > 82 83 In 0.81224799159649 0.58333333333333 0.36152979808098 114.818 > 82 84 In 0.81224799159649 0.91666666666667 0.36152979808098 114.818 > 82 85 La 0.64036787233684 0.08333333333333 0.09357493095479 138.905 > 85 86 La 0.64036787233684 0.41666666666667 0.09357493095479 138.905 > 85 87 La 0.64036787233684 0.75000000000000 0.09357493095479 138.905 > 85 88 La 0.35963212766316 0.25000000000000 0.90642506904521 138.905 > 88 89 La 0.35963212766316 0.58333333333333 0.90642506904521 138.905 > 88 90 La 0.35963212766316 0.91666666666667 0.90642506904521 138.905 > 88 91 La 0.14036787233684 0.08333333333333 0.40642506904521 138.905 > 91 92 La 0.14036787233684 0.41666666666667 0.40642506904521 138.905 > 91 93 La 0.14036787233684 0.75000000000000 0.40642506904521 138.905 > 91 94 La 0.85963212766316 0.25000000000000 0.59357493095479 138.905 > 94 95 La 0.85963212766316 0.58333333333333 0.59357493095479 138.905 > 94 96 La 0.85963212766316 0.91666666666667 0.59357493095479 138.905 > 94 97 La 0.98096709321412 0.08333333333333 0.17746346122975 138.905 > 97 98 La 0.98096709321412 0.41666666666667 0.17746346122975 138.905 > 97 99 La 0.98096709321412 0.75000000000000 0.17746346122975 138.905 > 97 100 La 0.01903290678588 0.25000000000000 0.82253653877025 138.905 > 100 101 La 0.01903290678588 0.58333333333333 0.82253653877025 138.905 > 100 102 La 0.01903290678588 0.91666666666667 0.82253653877025 138.905 > 100 103 La 0.48096709321412 0.08333333333333 0.32253653877025 138.905 > 103 104 La 0.48096709321412 0.41666666666667 0.32253653877025 138.905 > 103 105 La 0.48096709321412 0.75000000000000 0.32253653877025 138.905 > 103 106 La 0.51903290678588 0.25000000000000 0.67746346122975 138.905 > 106 107 La 0.51903290678588 0.58333333333333 0.67746346122975 138.905 > 106 108 La 0.51903290678588 0.91666666666667 0.67746346122975 138.905 > 106 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.0428097 0.0000000 0.0000000 0.0000000 12.9688276 0.0000000 0.0000000 0.0000000 12.4841253 -------------------------- Born effective charges -------------------------- 1 Cu 0.7668171 0.0000000 -0.1177109 0.0000000 0.7661698 0.0000000 -0.1171690 0.0000000 0.3490370 2 Cu 0.7668171 0.0000000 0.1177109 0.0000000 0.7661698 0.0000000 0.1171690 0.0000000 0.3490370 3 Cu 0.7668171 0.0000000 0.1177109 0.0000000 0.7661698 0.0000000 0.1171690 0.0000000 0.3490370 4 Cu 0.7668171 0.0000000 -0.1177109 0.0000000 0.7661698 0.0000000 -0.1171690 0.0000000 0.3490370 5 Se -2.5448720 0.0000000 -0.4530831 0.0000000 -2.9495574 0.0000000 -0.2288739 0.0000000 -2.7527605 6 Se -2.5448720 0.0000000 -0.4530831 0.0000000 -2.9495574 0.0000000 -0.2288739 0.0000000 -2.7527605 7 Se -2.5448720 0.0000000 0.4530831 0.0000000 -2.9495574 0.0000000 0.2288739 0.0000000 -2.7527605 8 Se -2.5448720 0.0000000 0.4530831 0.0000000 -2.9495574 0.0000000 0.2288739 0.0000000 -2.7527605 9 Se -2.0348456 0.0000000 -0.4973691 0.0000000 -3.3337991 0.0000000 0.1291682 0.0000000 -3.1205884 10 Se -2.0348456 0.0000000 -0.4973691 0.0000000 -3.3337991 0.0000000 0.1291682 0.0000000 -3.1205884 11 Se -2.0348456 0.0000000 0.4973691 0.0000000 -3.3337991 0.0000000 -0.1291682 0.0000000 -3.1205884 12 Se -2.0348456 0.0000000 0.4973691 0.0000000 -3.3337991 0.0000000 -0.1291682 0.0000000 -3.1205884 13 Se -3.3704945 0.0000000 0.1557317 0.0000000 -2.8376482 0.0000000 0.0402259 0.0000000 -1.3722337 14 Se -3.3704945 0.0000000 -0.1557317 0.0000000 -2.8376482 0.0000000 -0.0402259 0.0000000 -1.3722337 15 Se -3.3704945 0.0000000 -0.1557317 0.0000000 -2.8376482 0.0000000 -0.0402259 0.0000000 -1.3722337 16 Se -3.3704945 0.0000000 0.1557317 0.0000000 -2.8376482 0.0000000 0.0402259 0.0000000 -1.3722337 17 Se -2.9562811 0.0000000 0.1428583 0.0000000 -2.3063541 0.0000000 0.2206460 0.0000000 -1.9509236 18 Se -2.9562811 0.0000000 0.1428583 0.0000000 -2.3063541 0.0000000 0.2206460 0.0000000 -1.9509236 19 Se -2.9562811 0.0000000 -0.1428583 0.0000000 -2.3063541 0.0000000 -0.2206460 0.0000000 -1.9509236 20 Se -2.9562811 0.0000000 -0.1428583 0.0000000 -2.3063541 0.0000000 -0.2206460 0.0000000 -1.9509236 21 Se -2.5892780 0.0000000 0.0998463 0.0000000 -2.4206408 0.0000000 0.1910850 0.0000000 -2.7887420 22 Se -2.5892780 0.0000000 0.0998463 0.0000000 -2.4206408 0.0000000 0.1910850 0.0000000 -2.7887420 23 Se -2.5892780 0.0000000 -0.0998463 0.0000000 -2.4206408 0.0000000 -0.1910850 0.0000000 -2.7887420 24 Se -2.5892780 0.0000000 -0.0998463 0.0000000 -2.4206408 0.0000000 -0.1910850 0.0000000 -2.7887420 25 In 4.5737573 0.0000000 -0.2276117 0.0000000 4.3231638 0.0000000 0.3924303 0.0000000 3.6687463 26 In 4.5737573 0.0000000 -0.2276117 0.0000000 4.3231638 0.0000000 0.3924303 0.0000000 3.6687463 27 In 4.5737573 0.0000000 0.2276117 0.0000000 4.3231638 0.0000000 -0.3924303 0.0000000 3.6687463 28 In 4.5737573 0.0000000 0.2276117 0.0000000 4.3231638 0.0000000 -0.3924303 0.0000000 3.6687463 29 La 4.1698303 0.0000000 -0.0666077 0.0000000 4.3311132 0.0000000 0.5159983 0.0000000 4.1017997 30 La 4.1698303 0.0000000 -0.0666077 0.0000000 4.3311132 0.0000000 0.5159983 0.0000000 4.1017997 31 La 4.1698303 0.0000000 0.0666077 0.0000000 4.3311132 0.0000000 -0.5159983 0.0000000 4.1017997 32 La 4.1698303 0.0000000 0.0666077 0.0000000 4.3311132 0.0000000 -0.5159983 0.0000000 4.1017997 33 La 3.9853664 0.0000000 -0.0835344 0.0000000 4.4275528 0.0000000 -0.6039148 0.0000000 3.8656651 34 La 3.9853664 0.0000000 -0.0835344 0.0000000 4.4275528 0.0000000 -0.6039148 0.0000000 3.8656651 35 La 3.9853664 0.0000000 0.0835344 0.0000000 4.4275528 0.0000000 0.6039148 0.0000000 3.8656651 36 La 3.9853664 0.0000000 0.0835344 0.0000000 4.4275528 0.0000000 0.6039148 0.0000000 3.8656651 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzz) -0.00000000 (xzz) -0.00000000 (xzz) 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 04:57:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:57:20]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.066370910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.085730209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.211067499999995 Atomic positions (fractional): 1 Cu 0.42660245784697 0.75000000000000 0.50137896914084 63.546 2 Cu 0.07339754215303 0.25000000000000 0.00137896914084 63.546 3 Cu 0.92660245784697 0.75000000000000 0.99862103085916 63.546 4 Cu 0.57339754215303 0.25000000000000 0.49862103085916 63.546 5 Se 0.98023356261454 0.25000000000000 0.69494919228651 78.960 6 Se 0.01976643738546 0.75000000000000 0.30505080771349 78.960 7 Se 0.48023356261454 0.25000000000000 0.80505080771349 78.960 8 Se 0.51976643738546 0.75000000000000 0.19494919228651 78.960 9 Se 0.89371475768643 0.25000000000000 0.46310948168243 78.960 10 Se 0.10628524231357 0.75000000000000 0.53689051831757 78.960 11 Se 0.39371475768643 0.25000000000000 0.03689051831757 78.960 12 Se 0.60628524231357 0.75000000000000 0.96310948168243 78.960 13 Se 0.68006601450273 0.25000000000000 0.61516534070562 78.960 14 Se 0.81993398549727 0.75000000000000 0.11516534070562 78.960 15 Se 0.18006601450273 0.25000000000000 0.88483465929438 78.960 16 Se 0.31993398549727 0.75000000000000 0.38483465929438 78.960 17 Se 0.60373131224593 0.75000000000000 0.42460270064445 78.960 18 Se 0.39626868775407 0.25000000000000 0.57539729935554 78.960 19 Se 0.10373131224593 0.75000000000000 0.07539729935554 78.960 20 Se 0.89626868775407 0.25000000000000 0.92460270064446 78.960 21 Se 0.75855290869768 0.75000000000000 0.77073626598044 78.960 22 Se 0.24144709130232 0.25000000000000 0.22926373401956 78.960 23 Se 0.25855290869768 0.75000000000000 0.72926373401956 78.960 24 Se 0.74144709130232 0.25000000000000 0.27073626598044 78.960 25 In 0.68775200840351 0.25000000000000 0.86152979808098 114.818 26 In 0.31224799159649 0.75000000000000 0.13847020191902 114.818 27 In 0.18775200840351 0.25000000000000 0.63847020191902 114.818 28 In 0.81224799159649 0.75000000000000 0.36152979808098 114.818 29 La 0.64036787233684 0.25000000000000 0.09357493095479 138.905 30 La 0.35963212766316 0.75000000000000 0.90642506904521 138.905 31 La 0.14036787233684 0.25000000000000 0.40642506904521 138.905 32 La 0.85963212766316 0.75000000000000 0.59357493095479 138.905 33 La 0.98096709321412 0.25000000000000 0.17746346122975 138.905 34 La 0.01903290678588 0.75000000000000 0.82253653877025 138.905 35 La 0.48096709321412 0.25000000000000 0.32253653877025 138.905 36 La 0.51903290678588 0.75000000000000 0.67746346122975 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.066370910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.257190629999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.211067499999995 Atomic positions (fractional): 1 Cu 0.42660245784697 0.25000000000000 0.50137896914084 63.546 > 1 2 Cu 0.42660245784697 0.58333333333333 0.50137896914084 63.546 > 1 3 Cu 0.42660245784697 0.91666666666667 0.50137896914084 63.546 > 1 4 Cu 0.07339754215303 0.08333333333333 0.00137896914084 63.546 > 4 5 Cu 0.07339754215303 0.41666666666667 0.00137896914084 63.546 > 4 6 Cu 0.07339754215303 0.75000000000000 0.00137896914084 63.546 > 4 7 Cu 0.92660245784697 0.25000000000000 0.99862103085916 63.546 > 7 8 Cu 0.92660245784697 0.58333333333333 0.99862103085916 63.546 > 7 9 Cu 0.92660245784697 0.91666666666667 0.99862103085916 63.546 > 7 10 Cu 0.57339754215303 0.08333333333333 0.49862103085916 63.546 > 10 11 Cu 0.57339754215303 0.41666666666667 0.49862103085916 63.546 > 10 12 Cu 0.57339754215303 0.75000000000000 0.49862103085916 63.546 > 10 13 Se 0.98023356261454 0.08333333333333 0.69494919228651 78.960 > 13 14 Se 0.98023356261454 0.41666666666667 0.69494919228651 78.960 > 13 15 Se 0.98023356261454 0.75000000000000 0.69494919228651 78.960 > 13 16 Se 0.01976643738546 0.25000000000000 0.30505080771349 78.960 > 16 17 Se 0.01976643738546 0.58333333333333 0.30505080771349 78.960 > 16 18 Se 0.01976643738546 0.91666666666667 0.30505080771349 78.960 > 16 19 Se 0.48023356261454 0.08333333333333 0.80505080771349 78.960 > 19 20 Se 0.48023356261454 0.41666666666667 0.80505080771349 78.960 > 19 21 Se 0.48023356261454 0.75000000000000 0.80505080771349 78.960 > 19 22 Se 0.51976643738546 0.25000000000000 0.19494919228651 78.960 > 22 23 Se 0.51976643738546 0.58333333333333 0.19494919228651 78.960 > 22 24 Se 0.51976643738546 0.91666666666667 0.19494919228651 78.960 > 22 25 Se 0.89371475768643 0.08333333333333 0.46310948168243 78.960 > 25 26 Se 0.89371475768643 0.41666666666667 0.46310948168243 78.960 > 25 27 Se 0.89371475768643 0.75000000000000 0.46310948168243 78.960 > 25 28 Se 0.10628524231357 0.25000000000000 0.53689051831757 78.960 > 28 29 Se 0.10628524231357 0.58333333333333 0.53689051831757 78.960 > 28 30 Se 0.10628524231357 0.91666666666667 0.53689051831757 78.960 > 28 31 Se 0.39371475768643 0.08333333333333 0.03689051831757 78.960 > 31 32 Se 0.39371475768643 0.41666666666667 0.03689051831757 78.960 > 31 33 Se 0.39371475768643 0.75000000000000 0.03689051831757 78.960 > 31 34 Se 0.60628524231357 0.25000000000000 0.96310948168243 78.960 > 34 35 Se 0.60628524231357 0.58333333333333 0.96310948168243 78.960 > 34 36 Se 0.60628524231357 0.91666666666667 0.96310948168243 78.960 > 34 37 Se 0.68006601450273 0.08333333333333 0.61516534070562 78.960 > 37 38 Se 0.68006601450273 0.41666666666667 0.61516534070562 78.960 > 37 39 Se 0.68006601450273 0.75000000000000 0.61516534070562 78.960 > 37 40 Se 0.81993398549727 0.25000000000000 0.11516534070562 78.960 > 40 41 Se 0.81993398549727 0.58333333333333 0.11516534070562 78.960 > 40 42 Se 0.81993398549727 0.91666666666667 0.11516534070562 78.960 > 40 43 Se 0.18006601450273 0.08333333333333 0.88483465929438 78.960 > 43 44 Se 0.18006601450273 0.41666666666667 0.88483465929438 78.960 > 43 45 Se 0.18006601450273 0.75000000000000 0.88483465929438 78.960 > 43 46 Se 0.31993398549727 0.25000000000000 0.38483465929438 78.960 > 46 47 Se 0.31993398549727 0.58333333333333 0.38483465929438 78.960 > 46 48 Se 0.31993398549727 0.91666666666667 0.38483465929438 78.960 > 46 49 Se 0.60373131224593 0.25000000000000 0.42460270064445 78.960 > 49 50 Se 0.60373131224593 0.58333333333333 0.42460270064445 78.960 > 49 51 Se 0.60373131224593 0.91666666666667 0.42460270064445 78.960 > 49 52 Se 0.39626868775407 0.08333333333333 0.57539729935554 78.960 > 52 53 Se 0.39626868775407 0.41666666666667 0.57539729935554 78.960 > 52 54 Se 0.39626868775407 0.75000000000000 0.57539729935554 78.960 > 52 55 Se 0.10373131224593 0.25000000000000 0.07539729935554 78.960 > 55 56 Se 0.10373131224593 0.58333333333333 0.07539729935554 78.960 > 55 57 Se 0.10373131224593 0.91666666666667 0.07539729935554 78.960 > 55 58 Se 0.89626868775407 0.08333333333333 0.92460270064446 78.960 > 58 59 Se 0.89626868775407 0.41666666666667 0.92460270064446 78.960 > 58 60 Se 0.89626868775407 0.75000000000000 0.92460270064446 78.960 > 58 61 Se 0.75855290869768 0.25000000000000 0.77073626598044 78.960 > 61 62 Se 0.75855290869768 0.58333333333333 0.77073626598044 78.960 > 61 63 Se 0.75855290869768 0.91666666666667 0.77073626598044 78.960 > 61 64 Se 0.24144709130232 0.08333333333333 0.22926373401956 78.960 > 64 65 Se 0.24144709130232 0.41666666666667 0.22926373401956 78.960 > 64 66 Se 0.24144709130232 0.75000000000000 0.22926373401956 78.960 > 64 67 Se 0.25855290869768 0.25000000000000 0.72926373401956 78.960 > 67 68 Se 0.25855290869768 0.58333333333333 0.72926373401956 78.960 > 67 69 Se 0.25855290869768 0.91666666666667 0.72926373401956 78.960 > 67 70 Se 0.74144709130232 0.08333333333333 0.27073626598044 78.960 > 70 71 Se 0.74144709130232 0.41666666666667 0.27073626598044 78.960 > 70 72 Se 0.74144709130232 0.75000000000000 0.27073626598044 78.960 > 70 73 In 0.68775200840351 0.08333333333333 0.86152979808098 114.818 > 73 74 In 0.68775200840351 0.41666666666667 0.86152979808098 114.818 > 73 75 In 0.68775200840351 0.75000000000000 0.86152979808098 114.818 > 73 76 In 0.31224799159649 0.25000000000000 0.13847020191902 114.818 > 76 77 In 0.31224799159649 0.58333333333333 0.13847020191902 114.818 > 76 78 In 0.31224799159649 0.91666666666667 0.13847020191902 114.818 > 76 79 In 0.18775200840351 0.08333333333333 0.63847020191902 114.818 > 79 80 In 0.18775200840351 0.41666666666667 0.63847020191902 114.818 > 79 81 In 0.18775200840351 0.75000000000000 0.63847020191902 114.818 > 79 82 In 0.81224799159649 0.25000000000000 0.36152979808098 114.818 > 82 83 In 0.81224799159649 0.58333333333333 0.36152979808098 114.818 > 82 84 In 0.81224799159649 0.91666666666667 0.36152979808098 114.818 > 82 85 La 0.64036787233684 0.08333333333333 0.09357493095479 138.905 > 85 86 La 0.64036787233684 0.41666666666667 0.09357493095479 138.905 > 85 87 La 0.64036787233684 0.75000000000000 0.09357493095479 138.905 > 85 88 La 0.35963212766316 0.25000000000000 0.90642506904521 138.905 > 88 89 La 0.35963212766316 0.58333333333333 0.90642506904521 138.905 > 88 90 La 0.35963212766316 0.91666666666667 0.90642506904521 138.905 > 88 91 La 0.14036787233684 0.08333333333333 0.40642506904521 138.905 > 91 92 La 0.14036787233684 0.41666666666667 0.40642506904521 138.905 > 91 93 La 0.14036787233684 0.75000000000000 0.40642506904521 138.905 > 91 94 La 0.85963212766316 0.25000000000000 0.59357493095479 138.905 > 94 95 La 0.85963212766316 0.58333333333333 0.59357493095479 138.905 > 94 96 La 0.85963212766316 0.91666666666667 0.59357493095479 138.905 > 94 97 La 0.98096709321412 0.08333333333333 0.17746346122975 138.905 > 97 98 La 0.98096709321412 0.41666666666667 0.17746346122975 138.905 > 97 99 La 0.98096709321412 0.75000000000000 0.17746346122975 138.905 > 97 100 La 0.01903290678588 0.25000000000000 0.82253653877025 138.905 > 100 101 La 0.01903290678588 0.58333333333333 0.82253653877025 138.905 > 100 102 La 0.01903290678588 0.91666666666667 0.82253653877025 138.905 > 100 103 La 0.48096709321412 0.08333333333333 0.32253653877025 138.905 > 103 104 La 0.48096709321412 0.41666666666667 0.32253653877025 138.905 > 103 105 La 0.48096709321412 0.75000000000000 0.32253653877025 138.905 > 103 106 La 0.51903290678588 0.25000000000000 0.67746346122975 138.905 > 106 107 La 0.51903290678588 0.58333333333333 0.67746346122975 138.905 > 106 108 La 0.51903290678588 0.91666666666667 0.67746346122975 138.905 > 106 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.0428097 0.0000000 0.0000000 0.0000000 12.9688276 0.0000000 0.0000000 0.0000000 12.4841253 -------------------------- Born effective charges -------------------------- 1 Cu 0.7668171 0.0000000 -0.1177109 0.0000000 0.7661698 0.0000000 -0.1171690 0.0000000 0.3490370 2 Cu 0.7668171 0.0000000 0.1177109 0.0000000 0.7661698 0.0000000 0.1171690 0.0000000 0.3490370 3 Cu 0.7668171 0.0000000 0.1177109 0.0000000 0.7661698 0.0000000 0.1171690 0.0000000 0.3490370 4 Cu 0.7668171 0.0000000 -0.1177109 0.0000000 0.7661698 0.0000000 -0.1171690 0.0000000 0.3490370 5 Se -2.5448720 0.0000000 -0.4530831 0.0000000 -2.9495574 0.0000000 -0.2288739 0.0000000 -2.7527605 6 Se -2.5448720 0.0000000 -0.4530831 0.0000000 -2.9495574 0.0000000 -0.2288739 0.0000000 -2.7527605 7 Se -2.5448720 0.0000000 0.4530831 0.0000000 -2.9495574 0.0000000 0.2288739 0.0000000 -2.7527605 8 Se -2.5448720 0.0000000 0.4530831 0.0000000 -2.9495574 0.0000000 0.2288739 0.0000000 -2.7527605 9 Se -2.0348456 0.0000000 -0.4973691 0.0000000 -3.3337991 0.0000000 0.1291682 0.0000000 -3.1205884 10 Se -2.0348456 0.0000000 -0.4973691 0.0000000 -3.3337991 0.0000000 0.1291682 0.0000000 -3.1205884 11 Se -2.0348456 0.0000000 0.4973691 0.0000000 -3.3337991 0.0000000 -0.1291682 0.0000000 -3.1205884 12 Se -2.0348456 0.0000000 0.4973691 0.0000000 -3.3337991 0.0000000 -0.1291682 0.0000000 -3.1205884 13 Se -3.3704945 0.0000000 0.1557317 0.0000000 -2.8376482 0.0000000 0.0402259 0.0000000 -1.3722337 14 Se -3.3704945 0.0000000 -0.1557317 0.0000000 -2.8376482 0.0000000 -0.0402259 0.0000000 -1.3722337 15 Se -3.3704945 0.0000000 -0.1557317 0.0000000 -2.8376482 0.0000000 -0.0402259 0.0000000 -1.3722337 16 Se -3.3704945 0.0000000 0.1557317 0.0000000 -2.8376482 0.0000000 0.0402259 0.0000000 -1.3722337 17 Se -2.9562811 0.0000000 0.1428583 0.0000000 -2.3063541 0.0000000 0.2206460 0.0000000 -1.9509236 18 Se -2.9562811 0.0000000 0.1428583 0.0000000 -2.3063541 0.0000000 0.2206460 0.0000000 -1.9509236 19 Se -2.9562811 0.0000000 -0.1428583 0.0000000 -2.3063541 0.0000000 -0.2206460 0.0000000 -1.9509236 20 Se -2.9562811 0.0000000 -0.1428583 0.0000000 -2.3063541 0.0000000 -0.2206460 0.0000000 -1.9509236 21 Se -2.5892780 0.0000000 0.0998463 0.0000000 -2.4206408 0.0000000 0.1910850 0.0000000 -2.7887420 22 Se -2.5892780 0.0000000 0.0998463 0.0000000 -2.4206408 0.0000000 0.1910850 0.0000000 -2.7887420 23 Se -2.5892780 0.0000000 -0.0998463 0.0000000 -2.4206408 0.0000000 -0.1910850 0.0000000 -2.7887420 24 Se -2.5892780 0.0000000 -0.0998463 0.0000000 -2.4206408 0.0000000 -0.1910850 0.0000000 -2.7887420 25 In 4.5737573 0.0000000 -0.2276117 0.0000000 4.3231638 0.0000000 0.3924303 0.0000000 3.6687463 26 In 4.5737573 0.0000000 -0.2276117 0.0000000 4.3231638 0.0000000 0.3924303 0.0000000 3.6687463 27 In 4.5737573 0.0000000 0.2276117 0.0000000 4.3231638 0.0000000 -0.3924303 0.0000000 3.6687463 28 In 4.5737573 0.0000000 0.2276117 0.0000000 4.3231638 0.0000000 -0.3924303 0.0000000 3.6687463 29 La 4.1698303 0.0000000 -0.0666077 0.0000000 4.3311132 0.0000000 0.5159983 0.0000000 4.1017997 30 La 4.1698303 0.0000000 -0.0666077 0.0000000 4.3311132 0.0000000 0.5159983 0.0000000 4.1017997 31 La 4.1698303 0.0000000 0.0666077 0.0000000 4.3311132 0.0000000 -0.5159983 0.0000000 4.1017997 32 La 4.1698303 0.0000000 0.0666077 0.0000000 4.3311132 0.0000000 -0.5159983 0.0000000 4.1017997 33 La 3.9853664 0.0000000 -0.0835344 0.0000000 4.4275528 0.0000000 -0.6039148 0.0000000 3.8656651 34 La 3.9853664 0.0000000 -0.0835344 0.0000000 4.4275528 0.0000000 -0.6039148 0.0000000 3.8656651 35 La 3.9853664 0.0000000 0.0835344 0.0000000 4.4275528 0.0000000 0.6039148 0.0000000 3.8656651 36 La 3.9853664 0.0000000 0.0835344 0.0000000 4.4275528 0.0000000 0.6039148 0.0000000 3.8656651 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzz) -0.00000000 (xzz) -0.00000000 (xzz) Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, Number of G-points: 303, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 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 0.994 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.764 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.304 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.506 ( 0.000 0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 4.606 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.670 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 4.941 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.118 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 0.000 0.000) 0.000 5.227 ( 0.000 0.000 0.000) 0.000 5.256 ( 0.000 0.000 0.000) 0.000 5.270 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.390 ( 0.000 0.000 0.000) 0.000 5.400 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.630 ( 0.000 0.000 0.000) 0.000 5.806 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 0.000 0.000) 0.000 6.459 ( 0.000 0.000 0.000) 0.000 6.543 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 17.328 0.000 0.000) 17.328 0.465 ( 21.873 0.000 0.000) 21.873 0.797 ( 36.454 0.000 0.000) 36.454 0.911 ( -6.882 0.000 0.000) 6.882 1.147 ( 5.897 0.000 0.000) 5.897 1.153 ( 5.067 0.000 0.000) 5.067 1.204 ( 11.918 0.000 0.000) 11.918 1.232 ( -13.023 0.000 0.000) 13.023 1.407 ( -4.414 0.000 0.000) 4.414 1.446 ( 0.743 0.000 0.000) 0.743 1.461 ( 0.033 0.000 0.000) 0.033 1.514 ( -4.676 0.000 0.000) 4.676 1.537 ( -6.266 0.000 0.000) 6.266 1.542 ( 0.677 0.000 0.000) 0.677 1.549 ( -0.076 0.000 0.000) 0.076 1.636 ( 0.042 0.000 0.000) 0.042 1.660 ( 1.403 0.000 0.000) 1.403 1.766 ( 3.438 0.000 0.000) 3.438 1.833 ( -0.146 0.000 0.000) 0.146 1.859 ( -4.640 0.000 0.000) 4.640 1.869 ( -0.926 0.000 0.000) 0.926 2.059 ( -0.196 0.000 0.000) 0.196 2.095 ( -1.312 0.000 0.000) 1.312 2.110 ( 1.942 0.000 0.000) 1.942 2.162 ( 7.397 0.000 0.000) 7.397 2.175 ( -5.412 0.000 0.000) 5.412 2.209 ( 7.364 0.000 0.000) 7.364 2.288 ( -5.543 0.000 0.000) 5.543 2.437 ( -15.020 0.000 0.000) 15.020 2.439 ( 5.318 0.000 0.000) 5.318 2.543 ( -3.532 0.000 0.000) 3.532 2.650 ( 10.118 0.000 0.000) 10.118 2.718 ( -2.062 0.000 0.000) 2.062 2.746 ( 1.718 0.000 0.000) 1.718 2.761 ( 1.087 0.000 0.000) 1.087 2.786 ( 3.195 0.000 0.000) 3.195 2.884 ( -3.529 0.000 0.000) 3.529 2.916 ( -8.324 0.000 0.000) 8.324 2.977 ( -6.816 0.000 0.000) 6.816 2.990 ( -2.559 0.000 0.000) 2.559 3.029 ( -6.794 0.000 0.000) 6.794 3.037 ( -6.195 0.000 0.000) 6.195 3.306 ( 2.258 0.000 0.000) 2.258 3.367 ( 7.011 0.000 0.000) 7.011 3.416 ( -0.373 0.000 0.000) 0.373 3.437 ( 2.928 0.000 0.000) 2.928 3.456 ( -2.228 0.000 0.000) 2.228 3.458 ( -2.388 0.000 0.000) 2.388 3.497 ( -1.757 0.000 0.000) 1.757 3.538 ( -4.924 0.000 0.000) 4.924 3.653 ( 4.963 0.000 0.000) 4.963 3.723 ( 5.709 0.000 0.000) 5.709 3.725 ( 2.294 0.000 0.000) 2.294 3.747 ( -1.431 0.000 0.000) 1.431 3.807 ( 5.835 0.000 0.000) 5.835 3.830 ( 3.207 0.000 0.000) 3.207 3.915 ( 3.415 0.000 0.000) 3.415 3.922 ( 0.423 0.000 0.000) 0.423 3.986 ( -3.689 0.000 0.000) 3.689 3.995 ( 4.060 0.000 0.000) 4.060 4.162 ( 2.661 0.000 0.000) 2.661 4.207 ( -4.108 0.000 0.000) 4.108 4.259 ( -6.757 0.000 0.000) 6.757 4.264 ( 0.508 0.000 0.000) 0.508 4.322 ( -2.626 0.000 0.000) 2.626 4.323 ( -2.830 0.000 0.000) 2.830 4.348 ( 4.605 0.000 0.000) 4.605 4.542 ( 3.505 0.000 0.000) 3.505 4.560 ( -3.410 0.000 0.000) 3.410 4.570 ( 0.929 0.000 0.000) 0.929 4.591 ( -0.601 0.000 0.000) 0.601 4.616 ( -0.903 0.000 0.000) 0.903 4.647 ( 0.549 0.000 0.000) 0.549 4.650 ( -1.888 0.000 0.000) 1.888 4.664 ( -0.259 0.000 0.000) 0.259 4.678 ( -0.491 0.000 0.000) 0.491 4.846 ( 4.033 0.000 0.000) 4.033 4.916 ( -2.222 0.000 0.000) 2.222 4.930 ( 0.603 0.000 0.000) 0.603 4.932 ( -0.153 0.000 0.000) 0.153 4.940 ( 0.235 0.000 0.000) 0.235 4.972 ( -2.048 0.000 0.000) 2.048 4.976 ( -0.491 0.000 0.000) 0.491 4.981 ( 2.348 0.000 0.000) 2.348 5.020 ( 0.159 0.000 0.000) 0.159 5.099 ( -1.401 0.000 0.000) 1.401 5.144 ( -4.332 0.000 0.000) 4.332 5.165 ( -0.988 0.000 0.000) 0.988 5.200 ( 0.203 0.000 0.000) 0.203 5.202 ( 0.118 0.000 0.000) 0.118 5.213 ( -4.408 0.000 0.000) 4.408 5.226 ( -3.139 0.000 0.000) 3.139 5.277 ( 1.479 0.000 0.000) 1.479 5.287 ( 0.289 0.000 0.000) 0.289 5.435 ( 3.141 0.000 0.000) 3.141 5.438 ( 3.601 0.000 0.000) 3.601 5.484 ( 5.926 0.000 0.000) 5.926 5.586 ( -1.145 0.000 0.000) 1.145 5.806 ( 0.015 0.000 0.000) 0.015 5.807 ( -0.027 0.000 0.000) 0.027 5.912 ( 1.935 0.000 0.000) 1.935 5.984 ( -3.919 0.000 0.000) 3.919 6.129 ( 3.479 0.000 0.000) 3.479 6.172 ( 3.172 0.000 0.000) 3.172 6.386 ( 0.066 0.000 0.000) 0.066 6.430 ( -2.437 0.000 0.000) 2.437 6.456 ( 0.213 0.000 0.000) 0.213 6.525 ( -1.654 0.000 0.000) 1.654 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -13.331 0.000 0.000) 13.331 0.699 ( 13.331 0.000 0.000) 13.331 0.893 ( -19.017 0.000 0.000) 19.017 0.893 ( 19.017 0.000 0.000) 19.017 1.283 ( -6.767 0.000 0.000) 6.767 1.283 ( 6.767 0.000 0.000) 6.767 1.292 ( -0.189 0.000 0.000) 0.189 1.292 ( 0.189 0.000 0.000) 0.189 1.363 ( -2.626 0.000 0.000) 2.626 1.363 ( 2.626 0.000 0.000) 2.626 1.458 ( -0.336 0.000 0.000) 0.336 1.458 ( 0.336 0.000 0.000) 0.336 1.552 ( -0.142 0.000 0.000) 0.142 1.552 ( 0.142 0.000 0.000) 0.142 1.611 ( -24.660 0.000 0.000) 24.660 1.611 ( 24.660 0.000 0.000) 24.660 1.707 ( -1.850 0.000 0.000) 1.850 1.707 ( 1.850 0.000 0.000) 1.850 1.831 ( -2.671 0.000 0.000) 2.671 1.831 ( 2.671 0.000 0.000) 2.671 1.859 ( -6.523 0.000 0.000) 6.523 1.859 ( 6.523 0.000 0.000) 6.523 2.095 ( -1.898 0.000 0.000) 1.898 2.095 ( 1.898 0.000 0.000) 1.898 2.119 ( -0.418 0.000 0.000) 0.418 2.119 ( 0.418 0.000 0.000) 0.418 2.345 ( -6.861 0.000 0.000) 6.861 2.345 ( 6.861 0.000 0.000) 6.861 2.398 ( -6.460 0.000 0.000) 6.460 2.398 ( 6.460 0.000 0.000) 6.460 2.616 ( -7.631 0.000 0.000) 7.631 2.616 ( 7.631 0.000 0.000) 7.631 2.767 ( -1.966 0.000 0.000) 1.966 2.767 ( 1.966 0.000 0.000) 1.966 2.772 ( -0.398 0.000 0.000) 0.398 2.772 ( 0.398 0.000 0.000) 0.398 2.865 ( -9.866 0.000 0.000) 9.866 2.865 ( 9.866 0.000 0.000) 9.866 2.866 ( -3.575 0.000 0.000) 3.575 2.866 ( 3.575 0.000 0.000) 3.575 2.986 ( -1.053 0.000 0.000) 1.053 2.986 ( 1.053 0.000 0.000) 1.053 3.378 ( -3.033 0.000 0.000) 3.033 3.378 ( 3.033 0.000 0.000) 3.033 3.428 ( -0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.436 ( -3.405 0.000 0.000) 3.405 3.436 ( 3.405 0.000 0.000) 3.405 3.489 ( -0.414 0.000 0.000) 0.414 3.489 ( 0.414 0.000 0.000) 0.414 3.722 ( -0.500 0.000 0.000) 0.500 3.722 ( 0.500 0.000 0.000) 0.500 3.779 ( -2.222 0.000 0.000) 2.222 3.779 ( 2.222 0.000 0.000) 2.222 3.890 ( -4.055 0.000 0.000) 4.055 3.890 ( 4.055 0.000 0.000) 4.055 3.896 ( -2.611 0.000 0.000) 2.611 3.896 ( 2.611 0.000 0.000) 2.611 4.068 ( -9.666 0.000 0.000) 9.666 4.068 ( 9.666 0.000 0.000) 9.666 4.102 ( -5.587 0.000 0.000) 5.587 4.102 ( 5.587 0.000 0.000) 5.587 4.242 ( -4.471 0.000 0.000) 4.471 4.242 ( 4.471 0.000 0.000) 4.471 4.285 ( -1.394 0.000 0.000) 1.394 4.285 ( 1.394 0.000 0.000) 1.394 4.462 ( -5.723 0.000 0.000) 5.723 4.462 ( 5.723 0.000 0.000) 5.723 4.593 ( -1.220 0.000 0.000) 1.220 4.593 ( 1.220 0.000 0.000) 1.220 4.601 ( -1.094 0.000 0.000) 1.094 4.601 ( 1.094 0.000 0.000) 1.094 4.631 ( -2.685 0.000 0.000) 2.685 4.631 ( 2.685 0.000 0.000) 2.685 4.663 ( -0.851 0.000 0.000) 0.851 4.663 ( 0.851 0.000 0.000) 0.851 4.879 ( -0.690 0.000 0.000) 0.690 4.879 ( 0.690 0.000 0.000) 0.690 4.931 ( -0.082 0.000 0.000) 0.082 4.931 ( 0.082 0.000 0.000) 0.082 4.959 ( -1.058 0.000 0.000) 1.058 4.959 ( 1.058 0.000 0.000) 1.058 4.996 ( -2.743 0.000 0.000) 2.743 4.996 ( 2.743 0.000 0.000) 2.743 5.063 ( -2.978 0.000 0.000) 2.978 5.063 ( 2.978 0.000 0.000) 2.978 5.109 ( -3.465 0.000 0.000) 3.465 5.109 ( 3.465 0.000 0.000) 3.465 5.171 ( -1.149 0.000 0.000) 1.149 5.171 ( 1.149 0.000 0.000) 1.149 5.203 ( -0.047 0.000 0.000) 0.047 5.203 ( 0.047 0.000 0.000) 0.047 5.291 ( -0.006 0.000 0.000) 0.006 5.291 ( 0.006 0.000 0.000) 0.006 5.469 ( -0.239 0.000 0.000) 0.239 5.469 ( 0.239 0.000 0.000) 0.239 5.579 ( -1.831 0.000 0.000) 1.831 5.579 ( 1.831 0.000 0.000) 1.831 5.806 ( -0.030 0.000 0.000) 0.030 5.806 ( 0.030 0.000 0.000) 0.030 5.931 ( -1.152 0.000 0.000) 1.152 5.931 ( 1.152 0.000 0.000) 1.152 6.195 ( -1.447 0.000 0.000) 1.447 6.195 ( 1.447 0.000 0.000) 1.447 6.387 ( -0.925 0.000 0.000) 0.925 6.387 ( 0.925 0.000 0.000) 0.925 6.483 ( -2.091 0.000 0.000) 2.091 6.483 ( 2.091 0.000 0.000) 2.091 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 0.000 23.288 0.000) 23.288 0.481 ( 0.000 23.323 0.000) 23.323 0.900 ( 0.000 42.432 0.000) 42.432 1.094 ( 0.000 9.888 0.000) 9.888 1.104 ( 0.000 7.138 0.000) 7.138 1.131 ( 0.000 5.721 0.000) 5.721 1.231 ( 0.000 8.575 0.000) 8.575 1.337 ( 0.000 -1.578 0.000) 1.578 1.435 ( 0.000 1.150 0.000) 1.150 1.516 ( 0.000 1.837 0.000) 1.837 1.520 ( 0.000 8.588 0.000) 8.588 1.621 ( 0.000 -1.808 0.000) 1.808 1.649 ( 0.000 17.519 0.000) 17.519 1.705 ( 0.000 7.808 0.000) 7.808 1.732 ( 0.000 10.622 0.000) 10.622 1.738 ( 0.000 6.610 0.000) 6.610 1.777 ( 0.000 11.863 0.000) 11.863 1.792 ( 0.000 -1.278 0.000) 1.278 1.827 ( 0.000 13.244 0.000) 13.244 1.977 ( 0.000 1.150 0.000) 1.150 1.978 ( 0.000 4.731 0.000) 4.731 2.046 ( 0.000 -3.662 0.000) 3.662 2.062 ( 0.000 2.793 0.000) 2.793 2.095 ( 0.000 4.267 0.000) 4.267 2.171 ( 0.000 11.020 0.000) 11.020 2.278 ( 0.000 11.055 0.000) 11.055 2.302 ( 0.000 2.123 0.000) 2.123 2.402 ( 0.000 2.636 0.000) 2.636 2.436 ( 0.000 16.519 0.000) 16.519 2.508 ( 0.000 -0.348 0.000) 0.348 2.568 ( 0.000 -0.659 0.000) 0.659 2.631 ( 0.000 -3.646 0.000) 3.646 2.694 ( 0.000 -3.740 0.000) 3.740 2.764 ( 0.000 -1.302 0.000) 1.302 2.790 ( 0.000 -0.266 0.000) 0.266 2.803 ( 0.000 2.701 0.000) 2.701 2.843 ( 0.000 1.376 0.000) 1.376 2.962 ( 0.000 -2.468 0.000) 2.468 3.088 ( 0.000 4.106 0.000) 4.106 3.097 ( 0.000 7.352 0.000) 7.352 3.159 ( 0.000 4.454 0.000) 4.454 3.166 ( 0.000 2.543 0.000) 2.543 3.267 ( 0.000 2.419 0.000) 2.419 3.300 ( 0.000 0.892 0.000) 0.892 3.366 ( 0.000 -2.626 0.000) 2.626 3.411 ( 0.000 -1.003 0.000) 1.003 3.461 ( 0.000 -1.320 0.000) 1.320 3.475 ( 0.000 -3.785 0.000) 3.785 3.525 ( 0.000 -0.280 0.000) 0.280 3.539 ( 0.000 -6.081 0.000) 6.081 3.647 ( 0.000 3.722 0.000) 3.722 3.665 ( 0.000 -0.399 0.000) 0.399 3.676 ( 0.000 6.971 0.000) 6.971 3.701 ( 0.000 5.715 0.000) 5.715 3.721 ( 0.000 -4.279 0.000) 4.279 3.814 ( 0.000 -8.323 0.000) 8.323 3.888 ( 0.000 0.162 0.000) 0.162 3.903 ( 0.000 -1.810 0.000) 1.810 3.946 ( 0.000 9.266 0.000) 9.266 4.047 ( 0.000 -4.562 0.000) 4.562 4.188 ( 0.000 8.874 0.000) 8.874 4.218 ( 0.000 -4.099 0.000) 4.099 4.233 ( 0.000 -2.170 0.000) 2.170 4.277 ( 0.000 -2.679 0.000) 2.679 4.310 ( 0.000 2.628 0.000) 2.628 4.328 ( 0.000 4.710 0.000) 4.710 4.408 ( 0.000 3.829 0.000) 3.829 4.500 ( 0.000 -3.106 0.000) 3.106 4.523 ( 0.000 -5.203 0.000) 5.203 4.538 ( 0.000 2.865 0.000) 2.865 4.566 ( 0.000 -3.286 0.000) 3.286 4.611 ( 0.000 -2.117 0.000) 2.117 4.680 ( 0.000 0.944 0.000) 0.944 4.685 ( 0.000 4.780 0.000) 4.780 4.724 ( 0.000 0.136 0.000) 0.136 4.759 ( 0.000 -1.467 0.000) 1.467 4.831 ( 0.000 3.118 0.000) 3.118 4.899 ( 0.000 -2.998 0.000) 2.998 4.926 ( 0.000 0.871 0.000) 0.871 4.946 ( 0.000 -0.030 0.000) 0.030 4.958 ( 0.000 2.012 0.000) 2.012 4.965 ( 0.000 0.583 0.000) 0.583 4.988 ( 0.000 0.690 0.000) 0.690 5.048 ( 0.000 -3.305 0.000) 3.305 5.118 ( 0.000 -1.738 0.000) 1.738 5.146 ( 0.000 1.529 0.000) 1.529 5.149 ( 0.000 -2.471 0.000) 2.471 5.198 ( 0.000 -2.140 0.000) 2.140 5.208 ( 0.000 0.699 0.000) 0.699 5.209 ( 0.000 -4.125 0.000) 4.125 5.252 ( 0.000 1.795 0.000) 1.795 5.281 ( 0.000 5.523 0.000) 5.523 5.337 ( 0.000 -4.628 0.000) 4.628 5.348 ( 0.000 -1.924 0.000) 1.924 5.360 ( 0.000 6.876 0.000) 6.876 5.367 ( 0.000 -2.857 0.000) 2.857 5.400 ( 0.000 -2.423 0.000) 2.423 5.593 ( 0.000 -3.235 0.000) 3.235 5.761 ( 0.000 -9.266 0.000) 9.266 5.859 ( 0.000 4.506 0.000) 4.506 5.885 ( 0.000 5.967 0.000) 5.967 6.033 ( 0.000 -1.581 0.000) 1.581 6.084 ( 0.000 -0.478 0.000) 0.478 6.088 ( 0.000 -0.470 0.000) 0.470 6.384 ( 0.000 0.200 0.000) 0.200 6.424 ( 0.000 -0.700 0.000) 0.700 6.450 ( 0.000 -0.832 0.000) 0.832 6.500 ( 0.000 -3.852 0.000) 3.852 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 10.289 17.776 0.000) 20.539 0.640 ( 14.326 15.656 0.000) 21.221 1.004 ( -5.407 9.416 0.000) 10.858 1.186 ( 15.816 22.639 0.000) 27.616 1.189 ( 5.228 5.517 0.000) 7.601 1.221 ( 9.353 12.170 0.000) 15.349 1.300 ( 9.388 8.272 0.000) 12.513 1.305 ( -10.016 6.165 0.000) 11.762 1.405 ( -0.526 0.148 0.000) 0.547 1.451 ( -0.577 2.606 0.000) 2.670 1.517 ( 0.198 3.154 0.000) 3.160 1.569 ( -4.840 3.214 0.000) 5.810 1.598 ( -7.066 5.787 0.000) 9.133 1.690 ( -2.538 10.029 0.000) 10.345 1.705 ( 3.618 9.492 0.000) 10.158 1.730 ( -1.043 10.688 0.000) 10.739 1.759 ( -0.639 12.128 0.000) 12.145 1.819 ( 3.952 6.384 0.000) 7.508 1.838 ( -1.492 7.368 0.000) 7.517 1.895 ( -3.962 2.185 0.000) 4.524 1.979 ( -0.612 4.423 0.000) 4.465 2.063 ( -0.096 2.016 0.000) 2.018 2.098 ( -0.128 4.487 0.000) 4.489 2.197 ( 9.165 -1.612 0.000) 9.305 2.211 ( 3.177 9.051 0.000) 9.592 2.225 ( -5.822 4.800 0.000) 7.546 2.329 ( 4.266 11.937 0.000) 12.676 2.450 ( 5.020 0.580 0.000) 5.054 2.454 ( -5.832 14.388 0.000) 15.525 2.523 ( -4.277 -0.673 0.000) 4.330 2.534 ( -7.838 7.559 0.000) 10.889 2.627 ( 4.712 -2.067 0.000) 5.146 2.658 ( -0.905 -0.766 0.000) 1.185 2.703 ( 2.247 -2.469 0.000) 3.339 2.789 ( 1.839 -2.398 0.000) 3.022 2.810 ( -0.692 2.247 0.000) 2.351 2.835 ( 1.000 -0.880 0.000) 1.332 2.939 ( -3.040 -0.634 0.000) 3.105 2.987 ( -5.340 1.423 0.000) 5.527 3.032 ( -3.684 4.558 0.000) 5.860 3.084 ( -9.404 6.646 0.000) 11.515 3.101 ( -5.450 4.560 0.000) 7.106 3.316 ( 1.774 1.180 0.000) 2.131 3.366 ( 7.160 -0.323 0.000) 7.167 3.379 ( 0.219 -2.287 0.000) 2.297 3.390 ( -0.386 -1.311 0.000) 1.367 3.464 ( -1.026 -2.665 0.000) 2.855 3.477 ( -0.168 -2.956 0.000) 2.961 3.485 ( -2.514 0.662 0.000) 2.599 3.488 ( -3.828 -3.007 0.000) 4.868 3.632 ( 0.114 -4.260 0.000) 4.261 3.686 ( -2.556 -4.927 0.000) 5.551 3.724 ( 3.007 5.256 0.000) 6.055 3.747 ( 4.780 3.845 0.000) 6.134 3.788 ( 4.496 -1.072 0.000) 4.622 3.813 ( 0.079 -7.333 0.000) 7.333 3.905 ( 3.086 1.605 0.000) 3.479 3.974 ( 2.227 7.638 0.000) 7.956 3.976 ( 4.851 0.370 0.000) 4.865 4.054 ( -0.361 -4.720 0.000) 4.734 4.178 ( -0.833 7.561 0.000) 7.607 4.207 ( -0.578 -3.723 0.000) 3.767 4.237 ( -2.127 1.394 0.000) 2.543 4.240 ( -3.349 -2.785 0.000) 4.356 4.325 ( 1.976 0.033 0.000) 1.976 4.331 ( 0.098 2.195 0.000) 2.198 4.387 ( -1.271 3.551 0.000) 3.772 4.489 ( -1.086 -2.785 0.000) 2.989 4.538 ( 0.768 0.167 0.000) 0.786 4.540 ( 3.141 -0.609 0.000) 3.200 4.599 ( 1.241 -2.062 0.000) 2.407 4.609 ( -0.328 -2.516 0.000) 2.537 4.654 ( -0.488 2.942 0.000) 2.982 4.710 ( -1.618 2.526 0.000) 3.000 4.726 ( 1.352 4.978 0.000) 5.159 4.774 ( -0.438 2.457 0.000) 2.495 4.868 ( 3.841 0.898 0.000) 3.945 4.900 ( -0.737 -2.439 0.000) 2.548 4.914 ( -0.466 -1.194 0.000) 1.281 4.932 ( -2.202 -0.645 0.000) 2.295 4.961 ( 2.032 1.665 0.000) 2.627 4.963 ( -2.668 0.653 0.000) 2.747 4.973 ( 0.772 -0.099 0.000) 0.778 4.993 ( -1.348 -0.229 0.000) 1.368 5.103 ( -5.862 6.759 0.000) 8.947 5.113 ( -2.591 -1.402 0.000) 2.946 5.128 ( 0.085 -1.161 0.000) 1.164 5.135 ( -4.157 0.492 0.000) 4.186 5.167 ( -4.146 -3.903 0.000) 5.694 5.174 ( 1.248 -0.959 0.000) 1.574 5.207 ( -4.000 -1.883 0.000) 4.421 5.212 ( -0.318 -0.307 0.000) 0.442 5.332 ( 0.592 2.932 0.000) 2.991 5.353 ( -1.015 2.817 0.000) 2.995 5.391 ( 2.861 -3.265 0.000) 4.341 5.438 ( 1.427 0.349 0.000) 1.469 5.465 ( 6.377 -0.948 0.000) 6.448 5.557 ( 0.538 -1.738 0.000) 1.820 5.809 ( 1.529 -6.084 0.000) 6.273 5.845 ( -1.276 3.663 0.000) 3.879 5.874 ( 1.775 2.563 0.000) 3.118 6.003 ( -3.870 1.032 0.000) 4.005 6.123 ( 3.186 -0.546 0.000) 3.232 6.162 ( 3.712 -1.024 0.000) 3.851 6.354 ( -0.182 -2.084 0.000) 2.092 6.417 ( -2.689 -1.305 0.000) 2.990 6.428 ( -0.131 -1.543 0.000) 1.549 6.486 ( -1.403 -3.281 0.000) 3.569 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -10.081 11.720 0.000) 15.459 0.823 ( 10.081 11.720 0.000) 15.459 0.993 ( -16.809 8.774 0.000) 18.961 0.993 ( 16.809 8.774 0.000) 18.961 1.291 ( -0.492 3.339 0.000) 3.375 1.291 ( 0.492 3.339 0.000) 3.375 1.379 ( -1.789 6.537 0.000) 6.777 1.379 ( 1.789 6.537 0.000) 6.777 1.452 ( -2.035 6.077 0.000) 6.408 1.452 ( 2.035 6.077 0.000) 6.408 1.513 ( -2.398 1.890 0.000) 3.053 1.513 ( 2.398 1.890 0.000) 3.053 1.690 ( -4.369 6.181 0.000) 7.569 1.690 ( 4.369 6.181 0.000) 7.569 1.706 ( -9.409 15.603 0.000) 18.220 1.706 ( 9.409 15.603 0.000) 18.220 1.789 ( -5.763 8.060 0.000) 9.908 1.789 ( 5.763 8.060 0.000) 9.908 1.854 ( -3.017 5.979 0.000) 6.697 1.854 ( 3.017 5.979 0.000) 6.697 1.982 ( -5.611 9.223 0.000) 10.796 1.982 ( 5.611 9.223 0.000) 10.796 2.085 ( -0.322 3.270 0.000) 3.285 2.085 ( 0.322 3.270 0.000) 3.285 2.265 ( -3.172 10.295 0.000) 10.772 2.265 ( 3.172 10.295 0.000) 10.772 2.387 ( -7.622 -1.120 0.000) 7.704 2.387 ( 7.622 -1.120 0.000) 7.704 2.462 ( -6.058 8.394 0.000) 10.352 2.462 ( 6.058 8.394 0.000) 10.352 2.589 ( -6.308 -0.437 0.000) 6.323 2.589 ( 6.308 -0.437 0.000) 6.323 2.762 ( -0.085 1.303 0.000) 1.305 2.762 ( 0.085 1.303 0.000) 1.305 2.773 ( -2.130 -1.367 0.000) 2.531 2.773 ( 2.130 -1.367 0.000) 2.531 2.846 ( -3.422 0.545 0.000) 3.465 2.846 ( 3.422 0.545 0.000) 3.465 2.949 ( -4.978 4.450 0.000) 6.677 2.949 ( 4.978 4.450 0.000) 6.677 3.020 ( -0.080 4.517 0.000) 4.518 3.020 ( 0.080 4.517 0.000) 4.518 3.364 ( -1.978 -0.424 0.000) 2.023 3.364 ( 1.978 -0.424 0.000) 2.023 3.406 ( -1.742 -2.604 0.000) 3.133 3.406 ( 1.742 -2.604 0.000) 3.133 3.442 ( -0.410 -1.055 0.000) 1.132 3.442 ( 0.410 -1.055 0.000) 1.132 3.469 ( -0.581 -1.402 0.000) 1.518 3.469 ( 0.581 -1.402 0.000) 1.518 3.638 ( -1.381 -5.918 0.000) 6.077 3.638 ( 1.381 -5.918 0.000) 6.077 3.796 ( -2.507 -1.439 0.000) 2.891 3.796 ( 2.507 -1.439 0.000) 2.891 3.817 ( -1.262 1.026 0.000) 1.626 3.817 ( 1.262 1.026 0.000) 1.626 4.000 ( -4.479 -4.706 0.000) 6.496 4.000 ( 4.479 -4.706 0.000) 6.496 4.023 ( -1.575 6.222 0.000) 6.418 4.023 ( 1.575 6.222 0.000) 6.418 4.162 ( -1.731 2.242 0.000) 2.832 4.162 ( 1.731 2.242 0.000) 2.832 4.212 ( -0.325 -0.892 0.000) 0.949 4.212 ( 0.325 -0.892 0.000) 0.949 4.333 ( -0.801 3.159 0.000) 3.259 4.333 ( 0.801 3.159 0.000) 3.259 4.431 ( -4.256 -0.517 0.000) 4.287 4.431 ( 4.256 -0.517 0.000) 4.287 4.584 ( -2.317 -2.756 0.000) 3.600 4.584 ( 2.317 -2.756 0.000) 3.600 4.603 ( -1.517 -0.207 0.000) 1.531 4.603 ( 1.517 -0.207 0.000) 1.531 4.662 ( -1.979 4.236 0.000) 4.676 4.662 ( 1.979 4.236 0.000) 4.676 4.742 ( -1.107 5.229 0.000) 5.345 4.742 ( 1.107 5.229 0.000) 5.345 4.881 ( -0.389 -1.126 0.000) 1.191 4.881 ( 0.389 -1.126 0.000) 1.191 4.932 ( -1.037 0.754 0.000) 1.282 4.932 ( 1.037 0.754 0.000) 1.282 4.970 ( -2.742 -1.394 0.000) 3.076 4.970 ( 2.742 -1.394 0.000) 3.076 5.005 ( -0.677 2.459 0.000) 2.550 5.005 ( 0.677 2.459 0.000) 2.550 5.035 ( -1.585 -1.655 0.000) 2.292 5.035 ( 1.585 -1.655 0.000) 2.292 5.098 ( -1.231 -1.586 0.000) 2.008 5.098 ( 1.231 -1.586 0.000) 2.008 5.147 ( -1.486 -0.679 0.000) 1.634 5.147 ( 1.486 -0.679 0.000) 1.634 5.199 ( -1.011 -0.542 0.000) 1.147 5.199 ( 1.011 -0.542 0.000) 1.147 5.341 ( -0.357 3.315 0.000) 3.334 5.341 ( 0.357 3.315 0.000) 3.334 5.431 ( -1.067 -3.470 0.000) 3.630 5.431 ( 1.067 -3.470 0.000) 3.630 5.566 ( -2.185 -0.670 0.000) 2.285 5.566 ( 2.185 -0.670 0.000) 2.285 5.825 ( -0.783 0.068 0.000) 0.786 5.825 ( 0.783 0.068 0.000) 0.786 5.925 ( -3.153 1.076 0.000) 3.332 5.925 ( 3.153 1.076 0.000) 3.332 6.184 ( -1.498 -0.942 0.000) 1.770 6.184 ( 1.498 -0.942 0.000) 1.770 6.367 ( -1.451 -1.929 0.000) 2.414 6.367 ( 1.451 -1.929 0.000) 2.414 6.447 ( -1.989 -2.741 0.000) 3.387 6.447 ( 1.989 -2.741 0.000) 3.387 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 21.371 0.000) 21.371 0.946 ( 0.000 23.102 0.000) 23.102 1.298 ( 0.000 10.411 0.000) 10.411 1.320 ( 0.000 11.683 0.000) 11.683 1.329 ( 0.000 14.114 0.000) 14.114 1.392 ( 0.000 7.002 0.000) 7.002 1.409 ( 0.000 10.056 0.000) 10.056 1.529 ( 0.000 7.659 0.000) 7.659 1.560 ( 0.000 6.619 0.000) 6.619 1.656 ( 0.000 4.321 0.000) 4.321 1.673 ( 0.000 8.848 0.000) 8.848 1.781 ( 0.000 33.328 0.000) 33.328 1.790 ( 0.000 2.196 0.000) 2.196 1.820 ( 0.000 2.127 0.000) 2.127 1.850 ( 0.000 4.647 0.000) 4.647 1.931 ( 0.000 4.470 0.000) 4.470 1.988 ( 0.000 3.956 0.000) 3.956 2.036 ( 0.000 8.936 0.000) 8.936 2.070 ( 0.000 18.801 0.000) 18.801 2.081 ( 0.000 6.490 0.000) 6.490 2.120 ( 0.000 14.488 0.000) 14.488 2.124 ( 0.000 14.110 0.000) 14.110 2.168 ( 0.000 6.238 0.000) 6.238 2.215 ( 0.000 6.204 0.000) 6.204 2.342 ( 0.000 2.998 0.000) 2.998 2.407 ( 0.000 10.370 0.000) 10.370 2.426 ( 0.000 -1.859 0.000) 1.859 2.506 ( 0.000 0.242 0.000) 0.242 2.557 ( 0.000 12.811 0.000) 12.811 2.568 ( 0.000 -3.091 0.000) 3.091 2.594 ( 0.000 8.774 0.000) 8.774 2.620 ( 0.000 -2.615 0.000) 2.615 2.761 ( 0.000 0.839 0.000) 0.839 2.771 ( 0.000 -1.592 0.000) 1.592 2.807 ( 0.000 12.725 0.000) 12.725 2.845 ( 0.000 1.510 0.000) 1.510 2.891 ( 0.000 -3.627 0.000) 3.627 2.905 ( 0.000 9.388 0.000) 9.388 3.176 ( 0.000 3.428 0.000) 3.428 3.252 ( 0.000 4.468 0.000) 4.468 3.253 ( 0.000 4.512 0.000) 4.512 3.259 ( 0.000 5.552 0.000) 5.552 3.279 ( 0.000 -5.876 0.000) 5.876 3.316 ( 0.000 -0.328 0.000) 0.328 3.325 ( 0.000 3.854 0.000) 3.854 3.372 ( 0.000 -2.909 0.000) 2.909 3.376 ( 0.000 -4.293 0.000) 4.293 3.447 ( 0.000 1.120 0.000) 1.120 3.498 ( 0.000 4.352 0.000) 4.352 3.502 ( 0.000 -3.765 0.000) 3.765 3.596 ( 0.000 -4.857 0.000) 4.857 3.605 ( 0.000 -4.131 0.000) 4.131 3.691 ( 0.000 -3.832 0.000) 3.832 3.757 ( 0.000 6.042 0.000) 6.042 3.773 ( 0.000 -8.972 0.000) 8.972 3.797 ( 0.000 2.678 0.000) 2.678 3.859 ( 0.000 9.742 0.000) 9.742 3.945 ( 0.000 2.543 0.000) 2.543 4.025 ( 0.000 0.769 0.000) 0.769 4.084 ( 0.000 2.353 0.000) 2.353 4.180 ( 0.000 2.594 0.000) 2.594 4.195 ( 0.000 -5.115 0.000) 5.115 4.212 ( 0.000 1.012 0.000) 1.012 4.319 ( 0.000 -2.909 0.000) 2.909 4.347 ( 0.000 5.245 0.000) 5.245 4.412 ( 0.000 1.569 0.000) 1.569 4.449 ( 0.000 -0.749 0.000) 0.749 4.452 ( 0.000 -0.104 0.000) 0.104 4.471 ( 0.000 1.809 0.000) 1.809 4.486 ( 0.000 -3.368 0.000) 3.368 4.590 ( 0.000 0.915 0.000) 0.915 4.601 ( 0.000 2.081 0.000) 2.081 4.677 ( 0.000 -1.311 0.000) 1.311 4.723 ( 0.000 1.302 0.000) 1.302 4.749 ( 0.000 1.254 0.000) 1.254 4.766 ( 0.000 2.898 0.000) 2.898 4.845 ( 0.000 -2.213 0.000) 2.213 4.857 ( 0.000 -0.912 0.000) 0.912 4.935 ( 0.000 -1.436 0.000) 1.436 4.942 ( 0.000 -6.567 0.000) 6.567 4.965 ( 0.000 0.445 0.000) 0.445 4.970 ( 0.000 2.490 0.000) 2.490 4.990 ( 0.000 0.565 0.000) 0.565 5.005 ( 0.000 0.981 0.000) 0.981 5.098 ( 0.000 -0.726 0.000) 0.726 5.098 ( 0.000 -5.287 0.000) 5.287 5.118 ( 0.000 -5.003 0.000) 5.003 5.120 ( 0.000 0.054 0.000) 0.054 5.146 ( 0.000 -2.584 0.000) 2.584 5.224 ( 0.000 0.114 0.000) 0.114 5.228 ( 0.000 -4.373 0.000) 4.373 5.290 ( 0.000 1.050 0.000) 1.050 5.331 ( 0.000 0.787 0.000) 0.787 5.346 ( 0.000 1.229 0.000) 1.229 5.376 ( 0.000 0.152 0.000) 0.152 5.410 ( 0.000 6.356 0.000) 6.356 5.486 ( 0.000 -1.170 0.000) 1.170 5.522 ( 0.000 -3.070 0.000) 3.070 5.547 ( 0.000 -4.035 0.000) 4.035 5.961 ( 0.000 4.946 0.000) 4.946 5.988 ( 0.000 -2.831 0.000) 2.831 6.004 ( 0.000 5.210 0.000) 5.210 6.072 ( 0.000 -0.621 0.000) 0.621 6.077 ( 0.000 -0.619 0.000) 0.619 6.389 ( 0.000 0.288 0.000) 0.288 6.406 ( 0.000 -0.902 0.000) 0.902 6.411 ( 0.000 -4.272 0.000) 4.272 6.429 ( 0.000 -1.164 0.000) 1.164 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 6.497 18.428 0.000) 19.540 1.004 ( 5.135 21.087 0.000) 21.704 1.260 ( -4.354 14.727 0.000) 15.358 1.353 ( 2.154 7.595 0.000) 7.895 1.368 ( 3.099 10.491 0.000) 10.939 1.445 ( 5.189 6.146 0.000) 8.043 1.447 ( 4.164 10.079 0.000) 10.905 1.472 ( -9.297 8.935 0.000) 12.895 1.557 ( -3.116 6.086 0.000) 6.837 1.598 ( 2.417 4.914 0.000) 5.477 1.662 ( -2.030 8.096 0.000) 8.347 1.700 ( -5.276 4.851 0.000) 7.168 1.751 ( -1.453 6.333 0.000) 6.498 1.842 ( -5.503 2.450 0.000) 6.023 1.912 ( 9.597 27.817 0.000) 29.426 1.922 ( 0.238 5.259 0.000) 5.264 2.002 ( -5.126 6.495 0.000) 8.274 2.039 ( 4.599 5.290 0.000) 7.009 2.079 ( 0.681 17.997 0.000) 18.010 2.079 ( 1.856 13.594 0.000) 13.721 2.141 ( 1.594 9.830 0.000) 9.959 2.165 ( 1.034 9.900 0.000) 9.953 2.192 ( 3.202 4.113 0.000) 5.213 2.236 ( 1.074 10.175 0.000) 10.231 2.349 ( 1.377 5.227 0.000) 5.405 2.398 ( -0.425 -2.347 0.000) 2.386 2.433 ( 1.248 10.050 0.000) 10.128 2.535 ( -0.135 -2.116 0.000) 2.121 2.553 ( -1.639 3.317 0.000) 3.700 2.604 ( 3.881 0.471 0.000) 3.909 2.625 ( 3.190 12.302 0.000) 12.709 2.666 ( 2.197 1.178 0.000) 2.493 2.739 ( 3.108 -0.113 0.000) 3.110 2.759 ( -7.909 8.116 0.000) 11.333 2.805 ( -3.679 3.333 0.000) 4.964 2.854 ( 3.979 1.349 0.000) 4.201 2.855 ( 1.449 9.075 0.000) 9.190 2.937 ( 0.556 3.557 0.000) 3.600 3.074 ( -7.430 8.657 0.000) 11.408 3.139 ( -1.514 4.353 0.000) 4.609 3.191 ( -5.805 4.540 0.000) 7.369 3.219 ( -5.056 3.357 0.000) 6.069 3.324 ( 1.547 -2.764 0.000) 3.167 3.342 ( 1.020 -0.596 0.000) 1.181 3.347 ( 0.892 -0.370 0.000) 0.965 3.369 ( 0.514 -1.355 0.000) 1.449 3.377 ( 0.259 -4.907 0.000) 4.914 3.402 ( -3.031 -1.452 0.000) 3.361 3.468 ( -3.136 -1.044 0.000) 3.306 3.484 ( -2.761 2.961 0.000) 4.048 3.560 ( -2.018 -2.384 0.000) 3.124 3.573 ( -1.827 -5.361 0.000) 5.664 3.691 ( 1.442 -4.093 0.000) 4.339 3.781 ( -0.510 1.421 0.000) 1.510 3.792 ( 1.627 0.339 0.000) 1.662 3.834 ( 2.722 -6.146 0.000) 6.721 3.891 ( 3.372 5.188 0.000) 6.188 3.977 ( 1.681 3.050 0.000) 3.483 4.073 ( 3.518 2.473 0.000) 4.301 4.084 ( 0.331 1.181 0.000) 1.227 4.149 ( -3.337 -4.497 0.000) 5.600 4.156 ( -1.366 0.758 0.000) 1.562 4.264 ( 1.988 2.971 0.000) 3.575 4.280 ( -2.477 -1.357 0.000) 2.825 4.357 ( -1.173 2.026 0.000) 2.341 4.386 ( 2.296 4.455 0.000) 5.011 4.448 ( 0.789 -1.809 0.000) 1.974 4.451 ( -0.720 2.040 0.000) 2.163 4.505 ( 2.063 -2.730 0.000) 3.422 4.530 ( 2.211 -1.426 0.000) 2.631 4.569 ( -2.283 0.124 0.000) 2.286 4.594 ( 0.167 1.179 0.000) 1.191 4.699 ( 1.751 1.827 0.000) 2.531 4.744 ( 1.701 2.332 0.000) 2.887 4.796 ( 3.307 0.602 0.000) 3.361 4.802 ( 2.784 0.811 0.000) 2.900 4.847 ( 0.420 -2.899 0.000) 2.929 4.852 ( -0.336 -2.943 0.000) 2.963 4.910 ( -3.243 2.207 0.000) 3.923 4.916 ( -2.829 -1.422 0.000) 3.167 4.960 ( 1.076 -0.600 0.000) 1.232 4.968 ( -0.853 -2.046 0.000) 2.217 4.988 ( -0.886 1.354 0.000) 1.618 5.000 ( 2.488 0.971 0.000) 2.671 5.051 ( -2.899 -3.364 0.000) 4.441 5.066 ( -3.390 -3.809 0.000) 5.099 5.105 ( -4.456 -2.586 0.000) 5.152 5.128 ( 1.654 0.351 0.000) 1.691 5.159 ( 1.874 -0.332 0.000) 1.903 5.199 ( -2.450 -0.948 0.000) 2.627 5.200 ( -1.496 -0.859 0.000) 1.725 5.235 ( -5.736 5.280 0.000) 7.797 5.289 ( 3.045 -4.459 0.000) 5.399 5.366 ( 0.867 0.692 0.000) 1.109 5.370 ( 0.349 -0.555 0.000) 0.656 5.435 ( -4.540 -0.341 0.000) 4.553 5.492 ( 3.961 3.069 0.000) 5.011 5.575 ( 1.500 1.794 0.000) 2.339 5.633 ( 8.476 -6.808 0.000) 10.872 5.913 ( -3.860 1.412 0.000) 4.110 5.966 ( 0.576 4.760 0.000) 4.795 6.020 ( -0.923 1.330 0.000) 1.619 6.110 ( 2.805 -0.720 0.000) 2.896 6.136 ( 3.810 -1.143 0.000) 3.978 6.335 ( -3.078 0.224 0.000) 3.086 6.371 ( -2.831 -2.962 0.000) 4.098 6.402 ( -0.641 -1.068 0.000) 1.245 6.426 ( -0.836 -2.050 0.000) 2.214 ======================= Grid point 12 (9/42) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -6.138 17.321 0.000) 18.376 1.132 ( 6.138 17.321 0.000) 18.376 1.211 ( -11.717 11.773 0.000) 16.610 1.211 ( 11.717 11.773 0.000) 16.610 1.396 ( -1.344 7.002 0.000) 7.130 1.396 ( 1.344 7.002 0.000) 7.130 1.563 ( -3.558 5.575 0.000) 6.614 1.563 ( 3.558 5.575 0.000) 6.614 1.577 ( -1.549 12.188 0.000) 12.286 1.577 ( 1.549 12.188 0.000) 12.286 1.592 ( -5.119 5.728 0.000) 7.682 1.592 ( 5.119 5.728 0.000) 7.682 1.752 ( -2.891 2.470 0.000) 3.802 1.752 ( 2.891 2.470 0.000) 3.802 1.929 ( -0.607 5.444 0.000) 5.478 1.929 ( 0.607 5.444 0.000) 5.478 2.079 ( -0.627 15.063 0.000) 15.076 2.079 ( 0.627 15.063 0.000) 15.076 2.098 ( -2.941 15.566 0.000) 15.841 2.098 ( 2.941 15.566 0.000) 15.841 2.152 ( -0.658 7.444 0.000) 7.473 2.152 ( 0.658 7.444 0.000) 7.473 2.252 ( -0.882 4.656 0.000) 4.739 2.252 ( 0.882 4.656 0.000) 4.739 2.399 ( -0.978 6.823 0.000) 6.892 2.399 ( 0.978 6.823 0.000) 6.892 2.504 ( -3.484 5.597 0.000) 6.593 2.504 ( 3.484 5.597 0.000) 6.593 2.520 ( -4.495 8.210 0.000) 9.360 2.520 ( 4.495 8.210 0.000) 9.360 2.681 ( -1.550 4.861 0.000) 5.102 2.681 ( 1.550 4.861 0.000) 5.102 2.720 ( -3.455 -1.224 0.000) 3.665 2.720 ( 3.455 -1.224 0.000) 3.665 2.873 ( -6.597 6.062 0.000) 8.959 2.873 ( 6.597 6.062 0.000) 8.959 2.891 ( -0.167 4.673 0.000) 4.676 2.891 ( 0.167 4.673 0.000) 4.676 3.048 ( -5.585 6.891 0.000) 8.870 3.048 ( 5.585 6.891 0.000) 8.870 3.148 ( -1.612 6.358 0.000) 6.559 3.148 ( 1.612 6.358 0.000) 6.559 3.343 ( -1.531 -2.960 0.000) 3.333 3.343 ( 1.531 -2.960 0.000) 3.333 3.363 ( -0.186 -1.987 0.000) 1.996 3.363 ( 0.186 -1.987 0.000) 1.996 3.386 ( -0.239 -4.434 0.000) 4.440 3.386 ( 0.239 -4.434 0.000) 4.440 3.424 ( -0.546 1.191 0.000) 1.310 3.424 ( 0.546 1.191 0.000) 1.310 3.542 ( -0.437 -2.963 0.000) 2.995 3.542 ( 0.437 -2.963 0.000) 2.995 3.742 ( -2.666 -1.846 0.000) 3.243 3.742 ( 2.666 -1.846 0.000) 3.243 3.841 ( -1.907 -4.186 0.000) 4.600 3.841 ( 1.907 -4.186 0.000) 4.600 3.964 ( -2.793 3.457 0.000) 4.444 3.964 ( 2.793 3.457 0.000) 4.444 4.100 ( -0.854 -1.652 0.000) 1.860 4.100 ( 0.854 -1.652 0.000) 1.860 4.131 ( -1.210 1.008 0.000) 1.575 4.131 ( 1.210 1.008 0.000) 1.575 4.251 ( -0.425 1.017 0.000) 1.102 4.251 ( 0.425 1.017 0.000) 1.102 4.394 ( -1.362 4.400 0.000) 4.606 4.394 ( 1.362 4.400 0.000) 4.606 4.474 ( -3.715 1.138 0.000) 3.885 4.474 ( 3.715 1.138 0.000) 3.885 4.498 ( -2.601 -3.167 0.000) 4.098 4.498 ( 2.601 -3.167 0.000) 4.098 4.594 ( -1.250 -1.376 0.000) 1.859 4.594 ( 1.250 -1.376 0.000) 1.859 4.744 ( -2.556 3.662 0.000) 4.466 4.744 ( 2.556 3.662 0.000) 4.466 4.828 ( -0.041 -2.812 0.000) 2.813 4.828 ( 0.041 -2.812 0.000) 2.813 4.843 ( -1.234 3.906 0.000) 4.096 4.843 ( 1.234 3.906 0.000) 4.096 4.897 ( -0.972 -2.774 0.000) 2.939 4.897 ( 0.972 -2.774 0.000) 2.939 4.969 ( -0.048 -1.236 0.000) 1.237 4.969 ( 0.048 -1.236 0.000) 1.237 4.995 ( -2.495 -0.550 0.000) 2.555 4.995 ( 2.495 -0.550 0.000) 2.555 5.017 ( -0.531 -3.862 0.000) 3.898 5.017 ( 0.531 -3.862 0.000) 3.898 5.084 ( -4.790 2.339 0.000) 5.331 5.084 ( 4.790 2.339 0.000) 5.331 5.174 ( -0.895 1.475 0.000) 1.725 5.174 ( 0.895 1.475 0.000) 1.725 5.195 ( -1.340 0.851 0.000) 1.588 5.195 ( 1.340 0.851 0.000) 1.588 5.349 ( -2.802 -3.558 0.000) 4.529 5.349 ( 2.802 -3.558 0.000) 4.529 5.379 ( -0.506 0.285 0.000) 0.581 5.379 ( 0.506 0.285 0.000) 0.581 5.557 ( -2.289 -0.108 0.000) 2.291 5.557 ( 2.289 -0.108 0.000) 2.291 5.808 ( -6.976 -0.537 0.000) 6.997 5.808 ( 6.976 -0.537 0.000) 6.997 5.988 ( -1.578 3.879 0.000) 4.188 5.988 ( 1.578 3.879 0.000) 4.188 6.163 ( -1.368 -1.089 0.000) 1.748 6.163 ( 1.368 -1.089 0.000) 1.748 6.319 ( -1.513 -2.044 0.000) 2.543 6.319 ( 1.513 -2.044 0.000) 2.543 6.401 ( -0.950 -1.560 0.000) 1.826 6.401 ( 0.950 -1.560 0.000) 1.826 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.000 16.970 0.000) 16.970 1.395 ( 0.000 19.882 0.000) 19.882 1.509 ( 0.000 10.884 0.000) 10.884 1.544 ( 0.000 8.967 0.000) 8.967 1.591 ( 0.000 10.751 0.000) 10.751 1.612 ( 0.000 11.186 0.000) 11.186 1.651 ( 0.000 12.331 0.000) 12.331 1.680 ( 0.000 7.651 0.000) 7.651 1.702 ( 0.000 8.192 0.000) 8.192 1.717 ( 0.000 2.762 0.000) 2.762 1.859 ( 0.000 4.328 0.000) 4.328 1.870 ( 0.000 10.208 0.000) 10.208 1.873 ( 0.000 4.774 0.000) 4.774 1.880 ( 0.000 0.654 0.000) 0.654 2.059 ( 0.000 8.029 0.000) 8.029 2.079 ( 0.000 3.973 0.000) 3.973 2.159 ( 0.000 2.433 0.000) 2.433 2.185 ( 0.000 7.684 0.000) 7.684 2.271 ( 0.000 7.964 0.000) 7.964 2.277 ( 0.000 4.315 0.000) 4.315 2.285 ( 0.000 0.199 0.000) 0.199 2.356 ( 0.000 6.844 0.000) 6.844 2.399 ( 0.000 10.694 0.000) 10.694 2.402 ( 0.000 3.847 0.000) 3.847 2.450 ( 0.000 4.027 0.000) 4.027 2.466 ( 0.000 5.615 0.000) 5.615 2.499 ( 0.000 -1.400 0.000) 1.400 2.499 ( 0.000 -0.193 0.000) 0.193 2.530 ( 0.000 9.405 0.000) 9.405 2.672 ( 0.000 4.279 0.000) 4.279 2.688 ( 0.000 3.548 0.000) 3.548 2.761 ( 0.000 0.131 0.000) 0.131 2.798 ( 0.000 13.768 0.000) 13.768 2.841 ( 0.000 -0.572 0.000) 0.572 2.854 ( 0.000 -2.948 0.000) 2.948 2.871 ( 0.000 0.648 0.000) 0.648 2.932 ( 0.000 10.718 0.000) 10.718 3.107 ( 0.000 -0.445 0.000) 0.445 3.153 ( 0.000 -4.260 0.000) 4.260 3.250 ( 0.000 -1.909 0.000) 1.909 3.255 ( 0.000 5.464 0.000) 5.464 3.260 ( 0.000 -4.378 0.000) 4.378 3.275 ( 0.000 -7.064 0.000) 7.064 3.293 ( 0.000 -2.334 0.000) 2.334 3.398 ( 0.000 5.752 0.000) 5.752 3.399 ( 0.000 11.748 0.000) 11.748 3.425 ( 0.000 4.284 0.000) 4.284 3.470 ( 0.000 3.343 0.000) 3.343 3.522 ( 0.000 -1.549 0.000) 1.549 3.524 ( 0.000 4.261 0.000) 4.261 3.531 ( 0.000 -3.886 0.000) 3.886 3.607 ( 0.000 -4.079 0.000) 4.079 3.645 ( 0.000 -0.649 0.000) 0.649 3.703 ( 0.000 12.768 0.000) 12.768 3.832 ( 0.000 1.181 0.000) 1.181 3.849 ( 0.000 2.448 0.000) 2.448 3.968 ( 0.000 -2.878 0.000) 2.878 3.986 ( 0.000 3.413 0.000) 3.413 4.045 ( 0.000 1.083 0.000) 1.083 4.050 ( 0.000 -4.085 0.000) 4.085 4.150 ( 0.000 3.764 0.000) 3.764 4.213 ( 0.000 -5.935 0.000) 5.935 4.228 ( 0.000 -0.781 0.000) 0.781 4.290 ( 0.000 6.099 0.000) 6.099 4.318 ( 0.000 -4.370 0.000) 4.370 4.407 ( 0.000 -1.155 0.000) 1.155 4.466 ( 0.000 2.397 0.000) 2.397 4.473 ( 0.000 1.812 0.000) 1.812 4.524 ( 0.000 4.853 0.000) 4.853 4.544 ( 0.000 3.761 0.000) 3.761 4.620 ( 0.000 0.732 0.000) 0.732 4.630 ( 0.000 0.242 0.000) 0.242 4.647 ( 0.000 0.973 0.000) 0.973 4.740 ( 0.000 -2.563 0.000) 2.563 4.773 ( 0.000 -4.091 0.000) 4.091 4.784 ( 0.000 -4.167 0.000) 4.167 4.810 ( 0.000 1.842 0.000) 1.842 4.856 ( 0.000 3.812 0.000) 3.812 4.862 ( 0.000 4.011 0.000) 4.011 4.872 ( 0.000 -5.577 0.000) 5.577 4.945 ( 0.000 -1.947 0.000) 1.947 4.975 ( 0.000 -2.102 0.000) 2.102 4.997 ( 0.000 -0.920 0.000) 0.920 5.022 ( 0.000 -4.017 0.000) 4.017 5.030 ( 0.000 1.375 0.000) 1.375 5.057 ( 0.000 2.827 0.000) 2.827 5.070 ( 0.000 -1.168 0.000) 1.168 5.095 ( 0.000 -1.430 0.000) 1.430 5.138 ( 0.000 0.770 0.000) 0.770 5.194 ( 0.000 0.408 0.000) 0.408 5.215 ( 0.000 -0.424 0.000) 0.424 5.265 ( 0.000 -1.076 0.000) 1.076 5.363 ( 0.000 1.727 0.000) 1.727 5.377 ( 0.000 -1.621 0.000) 1.621 5.383 ( 0.000 1.500 0.000) 1.500 5.401 ( 0.000 1.702 0.000) 1.702 5.484 ( 0.000 -0.516 0.000) 0.516 5.527 ( 0.000 4.797 0.000) 4.797 5.623 ( 0.000 3.340 0.000) 3.340 5.916 ( 0.000 -4.400 0.000) 4.400 6.046 ( 0.000 3.169 0.000) 3.169 6.060 ( 0.000 -0.513 0.000) 0.513 6.064 ( 0.000 -0.672 0.000) 0.672 6.088 ( 0.000 2.875 0.000) 2.875 6.346 ( 0.000 -1.839 0.000) 1.839 6.390 ( 0.000 -0.579 0.000) 0.579 6.394 ( 0.000 0.096 0.000) 0.096 6.405 ( 0.000 -1.080 0.000) 1.080 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 2.021 15.256 0.000) 15.389 1.420 ( 2.343 18.443 0.000) 18.592 1.520 ( 1.459 10.179 0.000) 10.284 1.553 ( -2.783 7.283 0.000) 7.797 1.578 ( -3.291 13.843 0.000) 14.229 1.607 ( 3.389 8.065 0.000) 8.748 1.641 ( -4.240 6.975 0.000) 8.163 1.671 ( 0.921 10.715 0.000) 10.754 1.707 ( 0.537 8.950 0.000) 8.966 1.710 ( 3.604 6.184 0.000) 7.158 1.835 ( -3.504 8.416 0.000) 9.116 1.836 ( -0.335 8.257 0.000) 8.264 1.868 ( 0.258 6.424 0.000) 6.429 1.917 ( -6.090 5.451 0.000) 8.173 2.032 ( 2.259 2.853 0.000) 3.639 2.049 ( 4.704 2.606 0.000) 5.378 2.149 ( -5.890 7.315 0.000) 9.392 2.228 ( 2.814 3.071 0.000) 4.165 2.238 ( -2.103 4.215 0.000) 4.710 2.289 ( -3.236 1.229 0.000) 3.461 2.320 ( 8.369 1.580 0.000) 8.517 2.327 ( -0.526 6.548 0.000) 6.569 2.353 ( -1.216 5.944 0.000) 6.067 2.383 ( -1.389 6.952 0.000) 7.090 2.444 ( -2.381 7.575 0.000) 7.941 2.521 ( 2.532 -0.430 0.000) 2.568 2.530 ( 1.961 7.285 0.000) 7.545 2.585 ( -4.302 2.066 0.000) 4.772 2.615 ( 6.236 3.795 0.000) 7.300 2.623 ( 7.750 2.835 0.000) 8.253 2.719 ( -0.356 3.269 0.000) 3.288 2.803 ( -3.324 0.240 0.000) 3.333 2.828 ( 5.862 16.299 0.000) 17.321 2.841 ( 3.997 1.057 0.000) 4.134 2.849 ( 0.249 0.946 0.000) 0.978 2.883 ( 1.149 -2.522 0.000) 2.772 2.949 ( 1.440 7.866 0.000) 7.997 3.097 ( -1.028 0.535 0.000) 1.159 3.120 ( -0.485 -3.095 0.000) 3.132 3.227 ( -3.626 5.503 0.000) 6.590 3.251 ( -0.598 -1.622 0.000) 1.729 3.256 ( -2.119 -6.189 0.000) 6.541 3.270 ( -2.196 -1.485 0.000) 2.651 3.319 ( 1.160 0.164 0.000) 1.171 3.350 ( -4.154 4.098 0.000) 5.835 3.353 ( -1.777 4.533 0.000) 4.869 3.440 ( 0.888 5.796 0.000) 5.863 3.446 ( 1.450 6.694 0.000) 6.849 3.474 ( -1.517 0.148 0.000) 1.525 3.503 ( -1.356 1.849 0.000) 2.293 3.557 ( -0.253 6.691 0.000) 6.696 3.641 ( 0.703 -1.235 0.000) 1.421 3.648 ( -4.391 10.874 0.000) 11.727 3.675 ( 4.401 -7.101 0.000) 8.354 3.784 ( -3.356 -0.407 0.000) 3.381 3.835 ( -2.632 3.592 0.000) 4.453 3.958 ( 0.197 -1.311 0.000) 1.325 3.977 ( -0.374 -0.879 0.000) 0.955 4.042 ( -0.720 -3.676 0.000) 3.746 4.079 ( 0.118 -0.031 0.000) 0.122 4.162 ( -0.088 -0.886 0.000) 0.890 4.186 ( 1.515 -0.414 0.000) 1.570 4.219 ( -0.377 1.711 0.000) 1.752 4.330 ( -0.346 2.680 0.000) 2.702 4.350 ( 2.371 -4.090 0.000) 4.728 4.365 ( -0.896 -1.699 0.000) 1.921 4.464 ( -0.186 1.020 0.000) 1.037 4.486 ( 0.859 0.322 0.000) 0.917 4.515 ( -0.473 3.410 0.000) 3.443 4.539 ( 0.446 3.479 0.000) 3.507 4.588 ( -2.135 1.848 0.000) 2.824 4.620 ( -0.887 1.176 0.000) 1.473 4.740 ( 3.985 1.978 0.000) 4.449 4.741 ( 0.198 -3.983 0.000) 3.988 4.761 ( 0.282 -5.003 0.000) 5.011 4.793 ( 1.373 -4.984 0.000) 5.169 4.816 ( 0.784 1.051 0.000) 1.311 4.852 ( -0.183 4.463 0.000) 4.467 4.867 ( 1.109 2.841 0.000) 3.050 4.872 ( -0.286 -5.830 0.000) 5.837 4.955 ( 0.919 -1.632 0.000) 1.873 4.961 ( -2.682 0.247 0.000) 2.693 4.987 ( -1.094 -1.664 0.000) 1.991 5.003 ( -0.218 -0.498 0.000) 0.543 5.013 ( 0.017 -1.018 0.000) 1.019 5.034 ( -1.420 3.775 0.000) 4.033 5.093 ( -3.334 1.590 0.000) 3.694 5.125 ( 0.889 -3.609 0.000) 3.717 5.149 ( 2.975 1.612 0.000) 3.383 5.182 ( -1.260 -0.480 0.000) 1.348 5.205 ( 1.426 3.847 0.000) 4.103 5.224 ( 1.553 -1.771 0.000) 2.356 5.322 ( -3.926 3.280 0.000) 5.116 5.363 ( -1.239 -1.150 0.000) 1.690 5.383 ( -1.119 1.243 0.000) 1.673 5.442 ( -3.207 -0.397 0.000) 3.231 5.515 ( 6.301 -0.248 0.000) 6.306 5.562 ( 1.852 3.338 0.000) 3.817 5.659 ( 4.396 2.010 0.000) 4.833 5.883 ( -2.948 -3.728 0.000) 4.753 6.047 ( 0.251 2.907 0.000) 2.917 6.056 ( 0.052 1.314 0.000) 1.315 6.095 ( 2.590 -0.607 0.000) 2.660 6.125 ( 2.225 0.085 0.000) 2.226 6.325 ( -1.631 -1.117 0.000) 1.977 6.350 ( -3.199 0.904 0.000) 3.325 6.385 ( -0.672 -0.574 0.000) 0.884 6.396 ( -0.842 -1.074 0.000) 1.365 ======================= Grid point 17 (12/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -4.735 10.174 0.000) 11.222 1.430 ( 4.735 10.174 0.000) 11.222 1.500 ( -3.152 16.848 0.000) 17.140 1.500 ( 3.152 16.848 0.000) 17.140 1.573 ( -3.088 9.428 0.000) 9.921 1.573 ( 3.088 9.428 0.000) 9.921 1.687 ( -0.395 5.870 0.000) 5.883 1.687 ( 0.395 5.870 0.000) 5.883 1.732 ( -4.517 8.216 0.000) 9.376 1.732 ( 4.517 8.216 0.000) 9.376 1.795 ( -3.826 6.145 0.000) 7.239 1.795 ( 3.826 6.145 0.000) 7.239 1.858 ( -0.676 10.253 0.000) 10.276 1.858 ( 0.676 10.253 0.000) 10.276 2.066 ( -2.741 7.637 0.000) 8.114 2.066 ( 2.741 7.637 0.000) 8.114 2.202 ( -6.143 -0.535 0.000) 6.166 2.202 ( 6.143 -0.535 0.000) 6.166 2.222 ( -1.399 1.311 0.000) 1.917 2.222 ( 1.399 1.311 0.000) 1.917 2.343 ( -2.353 5.256 0.000) 5.759 2.343 ( 2.353 5.256 0.000) 5.759 2.382 ( -2.910 8.901 0.000) 9.365 2.382 ( 2.910 8.901 0.000) 9.365 2.468 ( -5.703 -0.449 0.000) 5.720 2.468 ( 5.703 -0.449 0.000) 5.720 2.557 ( -0.479 5.119 0.000) 5.142 2.557 ( 0.479 5.119 0.000) 5.142 2.705 ( -0.119 3.627 0.000) 3.629 2.705 ( 0.119 3.627 0.000) 3.629 2.729 ( -3.488 0.981 0.000) 3.624 2.729 ( 3.488 0.981 0.000) 3.624 2.878 ( -0.471 5.515 0.000) 5.535 2.878 ( 0.471 5.515 0.000) 5.535 2.919 ( -1.283 0.631 0.000) 1.430 2.919 ( 1.283 0.631 0.000) 1.430 3.027 ( -6.701 9.936 0.000) 11.984 3.027 ( 6.701 9.936 0.000) 11.984 3.137 ( -1.747 0.066 0.000) 1.748 3.137 ( 1.747 0.066 0.000) 1.748 3.207 ( -0.749 -1.867 0.000) 2.012 3.207 ( 0.749 -1.867 0.000) 2.012 3.274 ( -1.987 -2.777 0.000) 3.415 3.274 ( 1.987 -2.777 0.000) 3.415 3.347 ( -0.335 2.999 0.000) 3.018 3.347 ( 0.335 2.999 0.000) 3.018 3.438 ( -0.183 9.946 0.000) 9.948 3.438 ( 0.183 9.946 0.000) 9.948 3.494 ( -0.256 0.904 0.000) 0.939 3.494 ( 0.256 0.904 0.000) 0.939 3.571 ( -2.263 9.451 0.000) 9.718 3.571 ( 2.263 9.451 0.000) 9.718 3.708 ( -4.716 -2.978 0.000) 5.577 3.708 ( 4.716 -2.978 0.000) 5.577 3.748 ( -3.613 -1.783 0.000) 4.029 3.748 ( 3.613 -1.783 0.000) 4.029 3.973 ( -0.701 -1.557 0.000) 1.708 3.973 ( 0.701 -1.557 0.000) 1.708 4.044 ( -1.596 -3.610 0.000) 3.947 4.044 ( 1.596 -3.610 0.000) 3.947 4.191 ( -2.663 2.686 0.000) 3.782 4.191 ( 2.663 2.686 0.000) 3.782 4.252 ( -3.442 -0.332 0.000) 3.458 4.252 ( 3.442 -0.332 0.000) 3.458 4.387 ( -0.596 -3.212 0.000) 3.267 4.387 ( 0.596 -3.212 0.000) 3.267 4.486 ( -2.578 -1.361 0.000) 2.915 4.486 ( 2.578 -1.361 0.000) 2.915 4.510 ( -0.317 4.005 0.000) 4.018 4.510 ( 0.317 4.005 0.000) 4.018 4.595 ( -1.452 2.290 0.000) 2.711 4.595 ( 1.452 2.290 0.000) 2.711 4.735 ( -0.294 -3.703 0.000) 3.715 4.735 ( 0.294 -3.703 0.000) 3.715 4.819 ( -0.137 -4.574 0.000) 4.576 4.819 ( 0.137 -4.574 0.000) 4.576 4.844 ( -0.686 1.227 0.000) 1.406 4.844 ( 0.686 1.227 0.000) 1.406 4.879 ( -2.213 -0.377 0.000) 2.245 4.879 ( 2.213 -0.377 0.000) 2.245 4.936 ( -2.626 2.674 0.000) 3.748 4.936 ( 2.626 2.674 0.000) 3.748 4.986 ( -1.406 0.084 0.000) 1.409 4.986 ( 1.406 0.084 0.000) 1.409 5.007 ( -0.863 0.886 0.000) 1.236 5.007 ( 0.863 0.886 0.000) 1.236 5.103 ( -3.760 0.318 0.000) 3.773 5.103 ( 3.760 0.318 0.000) 3.773 5.165 ( -1.666 -0.976 0.000) 1.931 5.165 ( 1.666 -0.976 0.000) 1.931 5.247 ( -1.740 3.404 0.000) 3.823 5.247 ( 1.740 3.404 0.000) 3.823 5.316 ( -3.564 -0.202 0.000) 3.570 5.316 ( 3.564 -0.202 0.000) 3.570 5.380 ( -1.478 0.193 0.000) 1.491 5.380 ( 1.478 0.193 0.000) 1.491 5.575 ( -0.693 1.675 0.000) 1.813 5.575 ( 0.693 1.675 0.000) 1.813 5.791 ( -6.164 -1.872 0.000) 6.442 5.791 ( 6.164 -1.872 0.000) 6.442 6.055 ( -0.329 2.363 0.000) 2.385 6.055 ( 0.329 2.363 0.000) 2.385 6.142 ( -1.059 -0.893 0.000) 1.385 6.142 ( 1.059 -0.893 0.000) 1.385 6.304 ( -0.381 0.507 0.000) 0.634 6.304 ( 0.381 0.507 0.000) 0.634 6.379 ( -0.417 -0.717 0.000) 0.829 6.379 ( 0.417 -0.717 0.000) 0.829 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 0.000 6.803 0.000) 6.803 1.600 ( 0.000 1.796 0.000) 1.796 1.717 ( 0.000 1.258 0.000) 1.258 1.729 ( 0.000 1.554 0.000) 1.554 1.740 ( 0.000 10.972 0.000) 10.972 1.742 ( 0.000 5.965 0.000) 5.965 1.828 ( 0.000 2.987 0.000) 2.987 1.851 ( 0.000 7.989 0.000) 7.989 1.852 ( 0.000 13.362 0.000) 13.362 1.867 ( 0.000 7.181 0.000) 7.181 1.950 ( 0.000 6.066 0.000) 6.066 1.987 ( 0.000 4.673 0.000) 4.673 1.997 ( 0.000 9.589 0.000) 9.589 2.083 ( 0.000 9.937 0.000) 9.937 2.112 ( 0.000 1.226 0.000) 1.226 2.172 ( 0.000 -0.213 0.000) 0.213 2.265 ( 0.000 -0.422 0.000) 0.422 2.265 ( 0.000 9.851 0.000) 9.851 2.286 ( 0.000 2.410 0.000) 2.410 2.367 ( 0.000 5.385 0.000) 5.385 2.370 ( 0.000 0.804 0.000) 0.804 2.414 ( 0.000 -0.588 0.000) 0.588 2.421 ( 0.000 -0.694 0.000) 0.694 2.451 ( 0.000 2.299 0.000) 2.299 2.460 ( 0.000 -1.452 0.000) 1.452 2.495 ( 0.000 4.108 0.000) 4.108 2.549 ( 0.000 3.771 0.000) 3.771 2.631 ( 0.000 1.615 0.000) 1.615 2.657 ( 0.000 7.317 0.000) 7.317 2.738 ( 0.000 3.692 0.000) 3.692 2.743 ( 0.000 2.617 0.000) 2.617 2.769 ( 0.000 -3.258 0.000) 3.258 2.783 ( 0.000 1.492 0.000) 1.492 2.852 ( 0.000 0.538 0.000) 0.538 2.891 ( 0.000 2.412 0.000) 2.412 2.917 ( 0.000 -2.482 0.000) 2.482 3.011 ( 0.000 0.647 0.000) 0.647 3.046 ( 0.000 -4.984 0.000) 4.984 3.102 ( 0.000 -9.139 0.000) 9.139 3.156 ( 0.000 -5.620 0.000) 5.620 3.206 ( 0.000 -2.479 0.000) 2.479 3.220 ( 0.000 -3.827 0.000) 3.827 3.261 ( 0.000 1.028 0.000) 1.028 3.308 ( 0.000 -2.944 0.000) 2.944 3.373 ( 0.000 -1.470 0.000) 1.470 3.426 ( 0.000 -6.161 0.000) 6.161 3.463 ( 0.000 -1.202 0.000) 1.202 3.471 ( 0.000 -2.195 0.000) 2.195 3.571 ( 0.000 3.290 0.000) 3.290 3.617 ( 0.000 4.106 0.000) 4.106 3.618 ( 0.000 15.435 0.000) 15.435 3.657 ( 0.000 4.239 0.000) 4.239 3.847 ( 0.000 13.447 0.000) 13.447 3.850 ( 0.000 0.163 0.000) 0.163 3.880 ( 0.000 -2.966 0.000) 2.966 3.901 ( 0.000 4.766 0.000) 4.766 3.930 ( 0.000 3.241 0.000) 3.241 3.978 ( 0.000 0.852 0.000) 0.852 4.056 ( 0.000 -1.701 0.000) 1.701 4.060 ( 0.000 2.549 0.000) 2.549 4.132 ( 0.000 -4.733 0.000) 4.733 4.161 ( 0.000 6.036 0.000) 6.036 4.186 ( 0.000 -3.803 0.000) 3.803 4.331 ( 0.000 -4.636 0.000) 4.636 4.363 ( 0.000 6.331 0.000) 6.331 4.429 ( 0.000 5.491 0.000) 5.491 4.516 ( 0.000 1.783 0.000) 1.783 4.516 ( 0.000 2.733 0.000) 2.733 4.592 ( 0.000 -0.131 0.000) 0.131 4.610 ( 0.000 2.714 0.000) 2.714 4.610 ( 0.000 3.097 0.000) 3.097 4.636 ( 0.000 -0.957 0.000) 0.957 4.679 ( 0.000 0.225 0.000) 0.225 4.693 ( 0.000 -1.408 0.000) 1.408 4.711 ( 0.000 2.464 0.000) 2.464 4.713 ( 0.000 -5.803 0.000) 5.803 4.762 ( 0.000 3.957 0.000) 3.957 4.867 ( 0.000 3.028 0.000) 3.028 4.915 ( 0.000 -1.980 0.000) 1.980 4.945 ( 0.000 -0.347 0.000) 0.347 4.960 ( 0.000 3.327 0.000) 3.327 4.973 ( 0.000 1.191 0.000) 1.191 4.998 ( 0.000 0.525 0.000) 0.525 5.003 ( 0.000 7.361 0.000) 7.361 5.059 ( 0.000 1.744 0.000) 1.744 5.063 ( 0.000 0.028 0.000) 0.028 5.097 ( 0.000 1.275 0.000) 1.275 5.125 ( 0.000 3.426 0.000) 3.426 5.163 ( 0.000 1.656 0.000) 1.656 5.211 ( 0.000 0.963 0.000) 0.963 5.220 ( 0.000 0.821 0.000) 0.821 5.268 ( 0.000 -1.029 0.000) 1.029 5.364 ( 0.000 0.224 0.000) 0.224 5.384 ( 0.000 0.085 0.000) 0.085 5.410 ( 0.000 1.459 0.000) 1.459 5.418 ( 0.000 -0.148 0.000) 0.148 5.499 ( 0.000 1.828 0.000) 1.828 5.595 ( 0.000 1.542 0.000) 1.542 5.655 ( 0.000 -0.049 0.000) 0.049 5.800 ( 0.000 -7.106 0.000) 7.106 6.050 ( 0.000 -0.611 0.000) 0.611 6.052 ( 0.000 -0.243 0.000) 0.243 6.085 ( 0.000 0.673 0.000) 0.673 6.120 ( 0.000 0.370 0.000) 0.370 6.333 ( 0.000 0.314 0.000) 0.314 6.384 ( 0.000 -0.076 0.000) 0.076 6.386 ( 0.000 -0.807 0.000) 0.807 6.394 ( 0.000 -0.067 0.000) 0.067 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -0.155 6.982 0.000) 6.984 1.599 ( -0.260 2.147 0.000) 2.163 1.695 ( -0.259 4.148 0.000) 4.156 1.717 ( -0.242 2.183 0.000) 2.196 1.758 ( 1.042 5.968 0.000) 6.058 1.781 ( 1.718 7.580 0.000) 7.772 1.808 ( -0.311 11.054 0.000) 11.059 1.837 ( -0.848 6.671 0.000) 6.724 1.881 ( 0.574 8.683 0.000) 8.702 1.890 ( 1.265 8.790 0.000) 8.880 1.955 ( -1.637 3.500 0.000) 3.864 1.987 ( -1.408 7.694 0.000) 7.822 2.024 ( 4.077 2.509 0.000) 4.787 2.059 ( -1.797 11.331 0.000) 11.473 2.089 ( 0.684 7.454 0.000) 7.485 2.170 ( 0.404 4.037 0.000) 4.058 2.191 ( -2.243 0.434 0.000) 2.285 2.298 ( 0.240 3.353 0.000) 3.362 2.303 ( -2.526 2.344 0.000) 3.447 2.336 ( -1.966 -0.755 0.000) 2.106 2.362 ( 1.231 4.658 0.000) 4.818 2.372 ( 0.170 3.742 0.000) 3.745 2.428 ( -1.143 -0.275 0.000) 1.176 2.466 ( -1.438 4.195 0.000) 4.435 2.499 ( 3.754 -0.821 0.000) 3.842 2.513 ( 0.930 -3.319 0.000) 3.447 2.562 ( -0.470 3.710 0.000) 3.740 2.635 ( 2.114 -0.783 0.000) 2.254 2.722 ( -1.606 6.108 0.000) 6.316 2.726 ( 3.940 4.910 0.000) 6.295 2.766 ( 0.143 1.137 0.000) 1.146 2.791 ( 1.708 -2.188 0.000) 2.776 2.807 ( 4.379 0.829 0.000) 4.456 2.836 ( -0.573 1.170 0.000) 1.303 2.886 ( 0.907 2.217 0.000) 2.395 2.922 ( -0.414 -2.721 0.000) 2.752 3.015 ( 0.474 0.925 0.000) 1.039 3.042 ( -0.686 -4.037 0.000) 4.095 3.090 ( -0.940 -8.727 0.000) 8.777 3.179 ( -4.409 -5.291 0.000) 6.887 3.204 ( 0.158 -2.326 0.000) 2.332 3.227 ( 4.231 -4.849 0.000) 6.435 3.289 ( 4.312 -0.306 0.000) 4.323 3.305 ( 0.200 -3.963 0.000) 3.968 3.356 ( -0.486 1.518 0.000) 1.594 3.416 ( -4.005 -3.428 0.000) 5.271 3.439 ( -1.427 3.288 0.000) 3.584 3.493 ( 2.187 -1.218 0.000) 2.503 3.534 ( -0.781 -0.311 0.000) 0.841 3.598 ( -1.897 3.551 0.000) 4.026 3.646 ( 0.950 1.673 0.000) 1.924 3.672 ( 2.759 12.045 0.000) 12.357 3.796 ( -5.499 2.253 0.000) 5.942 3.843 ( 1.217 13.624 0.000) 13.678 3.861 ( -4.769 1.065 0.000) 4.886 3.918 ( 0.551 3.705 0.000) 3.746 3.933 ( 2.904 0.550 0.000) 2.956 3.981 ( 0.352 0.784 0.000) 0.859 4.028 ( -3.254 7.897 0.000) 8.541 4.037 ( -2.939 -4.357 0.000) 5.255 4.120 ( 2.675 1.884 0.000) 3.272 4.208 ( 2.208 -2.456 0.000) 3.303 4.230 ( 3.340 2.962 0.000) 4.464 4.286 ( -3.690 -4.470 0.000) 5.796 4.357 ( 0.184 3.552 0.000) 3.557 4.394 ( -2.472 3.586 0.000) 4.356 4.459 ( -4.511 -1.435 0.000) 4.734 4.484 ( -2.853 0.071 0.000) 2.854 4.611 ( 0.801 -0.146 0.000) 0.814 4.611 ( 0.559 0.594 0.000) 0.816 4.616 ( 0.501 5.047 0.000) 5.072 4.631 ( -0.323 2.963 0.000) 2.980 4.687 ( 0.477 0.454 0.000) 0.659 4.701 ( 0.544 -2.135 0.000) 2.203 4.703 ( -0.543 -3.535 0.000) 3.577 4.718 ( 0.003 0.581 0.000) 0.581 4.802 ( 3.708 2.652 0.000) 4.558 4.873 ( -0.153 3.026 0.000) 3.030 4.906 ( -2.301 -0.032 0.000) 2.302 4.940 ( 0.151 -0.852 0.000) 0.865 4.958 ( 1.500 2.707 0.000) 3.095 4.968 ( 2.333 2.031 0.000) 3.093 4.996 ( -1.598 2.328 0.000) 2.824 5.008 ( -0.128 0.526 0.000) 0.542 5.039 ( 0.797 4.620 0.000) 4.688 5.083 ( -1.741 1.308 0.000) 2.178 5.107 ( -0.746 2.590 0.000) 2.695 5.163 ( 0.259 3.627 0.000) 3.636 5.174 ( 4.320 -0.517 0.000) 4.351 5.185 ( -0.765 0.682 0.000) 1.024 5.215 ( -0.663 1.288 0.000) 1.448 5.277 ( 1.216 1.055 0.000) 1.609 5.328 ( -0.714 -0.508 0.000) 0.876 5.379 ( -2.427 2.678 0.000) 3.614 5.396 ( -1.434 -0.123 0.000) 1.439 5.419 ( -0.971 -1.592 0.000) 1.864 5.548 ( 4.299 1.997 0.000) 4.740 5.613 ( 0.909 1.312 0.000) 1.596 5.666 ( 1.566 -1.145 0.000) 1.940 5.775 ( -2.033 -6.736 0.000) 7.036 6.064 ( 0.962 -0.133 0.000) 0.971 6.070 ( 1.149 -0.431 0.000) 1.228 6.095 ( 1.297 0.341 0.000) 1.341 6.129 ( 0.577 -0.126 0.000) 0.591 6.325 ( -0.570 0.747 0.000) 0.939 6.366 ( -2.090 0.653 0.000) 2.190 6.378 ( -0.657 -0.091 0.000) 0.663 6.379 ( -0.585 -0.653 0.000) 0.877 ======================= Grid point 22 (15/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -0.160 5.089 0.000) 5.091 1.593 ( 0.160 5.089 0.000) 5.091 1.707 ( -0.879 2.799 0.000) 2.934 1.707 ( 0.879 2.799 0.000) 2.934 1.788 ( -1.087 7.711 0.000) 7.787 1.788 ( 1.087 7.711 0.000) 7.787 1.817 ( -0.976 9.212 0.000) 9.264 1.817 ( 0.976 9.212 0.000) 9.264 1.889 ( -0.517 6.356 0.000) 6.377 1.889 ( 0.517 6.356 0.000) 6.377 1.940 ( -1.270 8.872 0.000) 8.963 1.940 ( 1.270 8.872 0.000) 8.963 2.060 ( -0.518 8.098 0.000) 8.115 2.060 ( 0.518 8.098 0.000) 8.115 2.142 ( -2.854 2.659 0.000) 3.901 2.142 ( 2.854 2.659 0.000) 3.901 2.244 ( -5.999 2.004 0.000) 6.325 2.244 ( 5.999 2.004 0.000) 6.325 2.278 ( -0.494 3.511 0.000) 3.545 2.278 ( 0.494 3.511 0.000) 3.545 2.378 ( -0.172 2.913 0.000) 2.918 2.378 ( 0.172 2.913 0.000) 2.918 2.439 ( -1.304 0.147 0.000) 1.313 2.439 ( 1.304 0.147 0.000) 1.313 2.529 ( -1.229 1.297 0.000) 1.787 2.529 ( 1.229 1.297 0.000) 1.787 2.604 ( -4.795 -1.560 0.000) 5.043 2.604 ( 4.795 -1.560 0.000) 5.043 2.718 ( -1.642 3.014 0.000) 3.432 2.718 ( 1.642 3.014 0.000) 3.432 2.797 ( -2.488 2.369 0.000) 3.436 2.797 ( 2.488 2.369 0.000) 3.436 2.858 ( -2.570 -0.728 0.000) 2.671 2.858 ( 2.570 -0.728 0.000) 2.671 2.959 ( -2.543 -0.107 0.000) 2.546 2.959 ( 2.543 -0.107 0.000) 2.546 2.989 ( -0.870 -2.300 0.000) 2.459 2.989 ( 0.870 -2.300 0.000) 2.459 3.094 ( -1.923 -5.939 0.000) 6.243 3.094 ( 1.923 -5.939 0.000) 6.243 3.233 ( -2.221 -3.022 0.000) 3.750 3.233 ( 2.221 -3.022 0.000) 3.750 3.336 ( -3.139 -4.454 0.000) 5.449 3.336 ( 3.139 -4.454 0.000) 5.449 3.356 ( -0.026 5.269 0.000) 5.269 3.356 ( 0.026 5.269 0.000) 5.269 3.491 ( -6.586 0.867 0.000) 6.643 3.491 ( 6.586 0.867 0.000) 6.643 3.538 ( -0.381 -2.180 0.000) 2.213 3.538 ( 0.381 -2.180 0.000) 2.213 3.685 ( -3.552 3.537 0.000) 5.013 3.685 ( 3.552 3.537 0.000) 5.013 3.753 ( -4.726 2.798 0.000) 5.493 3.753 ( 4.726 2.798 0.000) 5.493 3.903 ( -3.671 16.257 0.000) 16.666 3.903 ( 3.671 16.257 0.000) 16.666 3.973 ( -0.059 -1.198 0.000) 1.200 3.973 ( 0.059 -1.198 0.000) 1.200 3.985 ( -0.285 1.228 0.000) 1.261 3.985 ( 0.285 1.228 0.000) 1.261 4.198 ( -4.315 -1.381 0.000) 4.531 4.198 ( 4.315 -1.381 0.000) 4.531 4.260 ( -1.326 3.394 0.000) 3.644 4.260 ( 1.326 3.394 0.000) 3.644 4.363 ( -0.144 -1.351 0.000) 1.358 4.363 ( 0.144 -1.351 0.000) 1.358 4.418 ( -2.442 -2.436 0.000) 3.449 4.418 ( 2.442 -2.436 0.000) 3.449 4.619 ( -0.176 0.157 0.000) 0.235 4.619 ( 0.176 0.157 0.000) 0.235 4.626 ( -0.296 5.096 0.000) 5.105 4.626 ( 0.296 5.096 0.000) 5.105 4.695 ( -0.323 -1.029 0.000) 1.079 4.695 ( 0.323 -1.029 0.000) 1.079 4.710 ( -0.430 -0.783 0.000) 0.893 4.710 ( 0.430 -0.783 0.000) 0.893 4.863 ( -1.899 0.462 0.000) 1.955 4.863 ( 1.899 0.462 0.000) 1.955 4.905 ( -2.858 1.559 0.000) 3.255 4.905 ( 2.858 1.559 0.000) 3.255 4.989 ( -0.894 -0.167 0.000) 0.909 4.989 ( 0.894 -0.167 0.000) 0.909 5.021 ( -1.658 4.785 0.000) 5.064 5.021 ( 1.658 4.785 0.000) 5.064 5.030 ( -0.201 1.663 0.000) 1.675 5.030 ( 0.201 1.663 0.000) 1.675 5.122 ( -2.504 1.755 0.000) 3.058 5.122 ( 2.504 1.755 0.000) 3.058 5.188 ( -1.592 2.727 0.000) 3.158 5.188 ( 1.592 2.727 0.000) 3.158 5.277 ( -2.501 -1.771 0.000) 3.064 5.277 ( 2.501 -1.771 0.000) 3.064 5.336 ( -1.426 3.015 0.000) 3.335 5.336 ( 1.426 3.015 0.000) 3.335 5.384 ( -0.920 -0.125 0.000) 0.929 5.384 ( 0.920 -0.125 0.000) 0.929 5.608 ( -1.435 1.198 0.000) 1.869 5.608 ( 1.435 1.198 0.000) 1.869 5.723 ( -3.070 -4.609 0.000) 5.538 5.723 ( 3.070 -4.609 0.000) 5.538 6.079 ( -0.199 0.116 0.000) 0.230 6.079 ( 0.199 0.116 0.000) 0.230 6.128 ( -1.024 -0.593 0.000) 1.184 6.128 ( 1.024 -0.593 0.000) 1.184 6.327 ( -1.125 1.336 0.000) 1.746 6.327 ( 1.125 1.336 0.000) 1.746 6.370 ( -0.039 -0.247 0.000) 0.250 6.370 ( 0.039 -0.247 0.000) 0.250 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 0.000 -0.969 0.000) 0.969 1.619 ( 0.000 -1.578 0.000) 1.578 1.683 ( 0.000 -4.817 0.000) 4.817 1.684 ( 0.000 -3.785 0.000) 3.785 1.809 ( 0.000 1.964 0.000) 1.964 1.844 ( 0.000 -0.321 0.000) 0.321 1.936 ( 0.000 7.795 0.000) 7.795 1.961 ( 0.000 2.815 0.000) 2.815 2.030 ( 0.000 2.139 0.000) 2.139 2.035 ( 0.000 2.592 0.000) 2.592 2.049 ( 0.000 10.204 0.000) 10.204 2.073 ( 0.000 3.120 0.000) 3.120 2.144 ( 0.000 0.785 0.000) 0.785 2.147 ( 0.000 0.569 0.000) 0.569 2.201 ( 0.000 1.875 0.000) 1.875 2.230 ( 0.000 7.801 0.000) 7.801 2.259 ( 0.000 2.366 0.000) 2.366 2.271 ( 0.000 -5.796 0.000) 5.796 2.358 ( 0.000 1.961 0.000) 1.961 2.408 ( 0.000 1.481 0.000) 1.481 2.412 ( 0.000 0.879 0.000) 0.879 2.449 ( 0.000 6.682 0.000) 6.682 2.465 ( 0.000 2.698 0.000) 2.698 2.542 ( 0.000 7.448 0.000) 7.448 2.557 ( 0.000 5.992 0.000) 5.992 2.586 ( 0.000 0.534 0.000) 0.534 2.590 ( 0.000 4.903 0.000) 4.903 2.677 ( 0.000 2.678 0.000) 2.678 2.750 ( 0.000 1.073 0.000) 1.073 2.756 ( 0.000 2.434 0.000) 2.434 2.759 ( 0.000 0.392 0.000) 0.392 2.784 ( 0.000 -0.090 0.000) 0.090 2.836 ( 0.000 3.671 0.000) 3.671 2.857 ( 0.000 0.114 0.000) 0.114 2.917 ( 0.000 -5.138 0.000) 5.138 2.923 ( 0.000 -6.131 0.000) 6.131 2.929 ( 0.000 -0.379 0.000) 0.379 2.968 ( 0.000 4.584 0.000) 4.584 3.031 ( 0.000 -2.046 0.000) 2.046 3.049 ( 0.000 -0.515 0.000) 0.515 3.135 ( 0.000 -3.681 0.000) 3.681 3.145 ( 0.000 -3.291 0.000) 3.291 3.175 ( 0.000 -4.692 0.000) 4.692 3.204 ( 0.000 -5.899 0.000) 5.899 3.304 ( 0.000 -5.691 0.000) 5.691 3.359 ( 0.000 -7.325 0.000) 7.325 3.360 ( 0.000 -0.870 0.000) 0.870 3.397 ( 0.000 -3.854 0.000) 3.854 3.607 ( 0.000 1.053 0.000) 1.053 3.674 ( 0.000 0.552 0.000) 0.552 3.693 ( 0.000 4.884 0.000) 4.884 3.815 ( 0.000 -0.995 0.000) 0.995 3.846 ( 0.000 0.148 0.000) 0.148 3.923 ( 0.000 -2.625 0.000) 2.625 3.934 ( 0.000 -1.483 0.000) 1.483 3.935 ( 0.000 0.079 0.000) 0.079 4.003 ( 0.000 -1.594 0.000) 1.594 4.018 ( 0.000 0.806 0.000) 0.806 4.048 ( 0.000 -0.705 0.000) 0.705 4.055 ( 0.000 -7.825 0.000) 7.825 4.067 ( 0.000 -1.734 0.000) 1.734 4.128 ( 0.000 19.787 0.000) 19.787 4.202 ( 0.000 -7.045 0.000) 7.045 4.377 ( 0.000 5.865 0.000) 5.865 4.462 ( 0.000 3.602 0.000) 3.602 4.529 ( 0.000 3.832 0.000) 3.832 4.558 ( 0.000 2.314 0.000) 2.314 4.574 ( 0.000 1.914 0.000) 1.914 4.643 ( 0.000 1.847 0.000) 1.847 4.654 ( 0.000 5.022 0.000) 5.022 4.663 ( 0.000 2.709 0.000) 2.709 4.677 ( 0.000 5.586 0.000) 5.586 4.715 ( 0.000 1.881 0.000) 1.881 4.737 ( 0.000 6.363 0.000) 6.363 4.765 ( 0.000 7.924 0.000) 7.924 4.771 ( 0.000 4.607 0.000) 4.607 4.867 ( 0.000 4.848 0.000) 4.848 4.888 ( 0.000 -0.537 0.000) 0.537 4.921 ( 0.000 -0.418 0.000) 0.418 4.927 ( 0.000 2.480 0.000) 2.480 4.930 ( 0.000 -6.626 0.000) 6.626 4.989 ( 0.000 -1.829 0.000) 1.829 5.030 ( 0.000 1.584 0.000) 1.584 5.048 ( 0.000 -1.578 0.000) 1.578 5.124 ( 0.000 4.584 0.000) 4.584 5.126 ( 0.000 1.308 0.000) 1.308 5.150 ( 0.000 6.022 0.000) 6.022 5.190 ( 0.000 -0.356 0.000) 0.356 5.199 ( 0.000 3.596 0.000) 3.596 5.206 ( 0.000 -2.484 0.000) 2.484 5.234 ( 0.000 0.465 0.000) 0.465 5.236 ( 0.000 1.818 0.000) 1.818 5.365 ( 0.000 -1.678 0.000) 1.678 5.373 ( 0.000 -0.121 0.000) 0.121 5.384 ( 0.000 -2.780 0.000) 2.780 5.474 ( 0.000 4.525 0.000) 4.525 5.548 ( 0.000 -8.388 0.000) 8.388 5.548 ( 0.000 2.684 0.000) 2.684 5.635 ( 0.000 -1.571 0.000) 1.571 5.655 ( 0.000 -4.843 0.000) 4.843 6.042 ( 0.000 -0.052 0.000) 0.052 6.054 ( 0.000 0.590 0.000) 0.590 6.078 ( 0.000 -1.126 0.000) 1.126 6.109 ( 0.000 -1.318 0.000) 1.318 6.346 ( 0.000 0.778 0.000) 0.778 6.372 ( 0.000 -0.574 0.000) 0.574 6.385 ( 0.000 0.174 0.000) 0.174 6.392 ( 0.000 -0.103 0.000) 0.103 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 0.597 -0.861 0.000) 1.048 1.627 ( 0.418 -1.485 0.000) 1.542 1.681 ( -0.195 -3.520 0.000) 3.525 1.682 ( 0.028 -4.483 0.000) 4.484 1.849 ( 3.430 3.510 0.000) 4.908 1.902 ( 4.129 1.209 0.000) 4.302 1.940 ( 0.205 6.951 0.000) 6.954 1.957 ( -0.346 4.463 0.000) 4.477 2.003 ( -1.476 3.017 0.000) 3.359 2.046 ( -0.905 7.928 0.000) 7.980 2.070 ( 2.011 3.259 0.000) 3.830 2.096 ( 3.232 3.411 0.000) 4.699 2.133 ( -0.785 4.318 0.000) 4.389 2.175 ( 1.956 0.041 0.000) 1.957 2.228 ( 1.205 3.201 0.000) 3.420 2.233 ( 0.637 5.826 0.000) 5.861 2.243 ( -1.583 0.977 0.000) 1.860 2.256 ( -0.447 -1.539 0.000) 1.603 2.330 ( -1.022 0.743 0.000) 1.263 2.398 ( -3.232 4.195 0.000) 5.296 2.402 ( -1.986 -1.910 0.000) 2.756 2.435 ( 0.167 2.131 0.000) 2.137 2.453 ( -0.290 -0.023 0.000) 0.291 2.480 ( -2.984 2.866 0.000) 4.138 2.538 ( -1.689 6.522 0.000) 6.737 2.563 ( -2.056 5.854 0.000) 6.204 2.625 ( 1.872 2.467 0.000) 3.097 2.675 ( -0.186 3.183 0.000) 3.188 2.765 ( 0.992 0.393 0.000) 1.067 2.776 ( 0.835 1.107 0.000) 1.387 2.780 ( 2.284 1.134 0.000) 2.550 2.810 ( -0.258 1.145 0.000) 1.173 2.847 ( 3.212 2.358 0.000) 3.985 2.866 ( 1.416 -0.172 0.000) 1.426 2.908 ( -1.543 -2.505 0.000) 2.942 2.912 ( -0.490 -4.671 0.000) 4.697 2.926 ( -0.404 0.201 0.000) 0.452 2.984 ( 1.754 1.576 0.000) 2.358 3.051 ( 0.720 2.241 0.000) 2.354 3.084 ( 3.336 -6.631 0.000) 7.423 3.093 ( -3.787 -2.536 0.000) 4.557 3.134 ( -0.841 -4.188 0.000) 4.271 3.200 ( 2.190 -5.785 0.000) 6.185 3.202 ( 0.028 -5.311 0.000) 5.311 3.307 ( -1.027 -5.492 0.000) 5.587 3.353 ( -0.336 -1.358 0.000) 1.399 3.370 ( 2.408 -6.136 0.000) 6.592 3.422 ( 1.335 -4.498 0.000) 4.692 3.586 ( -1.052 3.183 0.000) 3.352 3.668 ( -2.684 4.580 0.000) 5.308 3.686 ( 0.827 1.858 0.000) 2.034 3.824 ( -4.049 0.297 0.000) 4.060 3.835 ( 0.748 -0.154 0.000) 0.763 3.841 ( -3.724 -1.731 0.000) 4.106 3.900 ( -1.506 -2.199 0.000) 2.665 3.934 ( -0.762 2.237 0.000) 2.363 3.964 ( -0.693 -5.170 0.000) 5.217 3.982 ( -0.409 0.242 0.000) 0.475 4.083 ( 0.904 -2.144 0.000) 2.327 4.090 ( 1.350 -3.679 0.000) 3.919 4.145 ( 5.088 -2.638 0.000) 5.731 4.189 ( 5.454 16.199 0.000) 17.093 4.251 ( 3.606 -1.960 0.000) 4.104 4.368 ( -1.305 0.603 0.000) 1.438 4.416 ( -3.392 3.363 0.000) 4.776 4.478 ( -5.508 6.064 0.000) 8.192 4.479 ( -4.765 5.234 0.000) 7.078 4.516 ( -3.534 4.045 0.000) 5.371 4.634 ( -0.244 1.024 0.000) 1.053 4.635 ( -0.665 3.101 0.000) 3.171 4.699 ( 0.702 3.289 0.000) 3.364 4.700 ( 0.974 2.373 0.000) 2.566 4.721 ( 1.068 3.436 0.000) 3.598 4.739 ( 0.027 5.083 0.000) 5.083 4.766 ( 0.170 8.522 0.000) 8.524 4.774 ( 0.185 4.755 0.000) 4.758 4.873 ( 1.075 3.576 0.000) 3.734 4.897 ( -1.145 -0.190 0.000) 1.160 4.913 ( 0.525 -2.657 0.000) 2.708 4.919 ( -1.535 1.084 0.000) 1.879 4.942 ( 1.908 -3.144 0.000) 3.678 5.002 ( -2.320 -0.943 0.000) 2.504 5.009 ( 2.599 0.050 0.000) 2.599 5.065 ( -0.064 1.786 0.000) 1.787 5.123 ( -0.545 2.167 0.000) 2.235 5.125 ( 0.133 1.446 0.000) 1.452 5.164 ( 0.258 2.596 0.000) 2.609 5.169 ( -0.620 2.394 0.000) 2.473 5.198 ( -0.082 0.994 0.000) 0.997 5.208 ( 0.491 -1.822 0.000) 1.887 5.240 ( 1.803 1.521 0.000) 2.359 5.260 ( 0.522 2.845 0.000) 2.893 5.362 ( 0.864 0.326 0.000) 0.924 5.369 ( -1.095 -2.375 0.000) 2.615 5.379 ( -0.515 -1.501 0.000) 1.587 5.441 ( -2.193 1.932 0.000) 2.923 5.578 ( 2.274 1.027 0.000) 2.495 5.584 ( 2.282 -5.465 0.000) 5.922 5.630 ( -0.361 -1.867 0.000) 1.901 5.642 ( -1.035 -3.620 0.000) 3.765 6.060 ( 1.298 -0.249 0.000) 1.322 6.065 ( 0.809 0.358 0.000) 0.884 6.088 ( 0.946 -0.984 0.000) 1.365 6.113 ( 0.260 -1.346 0.000) 1.371 6.343 ( -0.138 0.904 0.000) 0.915 6.368 ( -0.288 -0.446 0.000) 0.531 6.376 ( -1.194 0.304 0.000) 1.232 6.379 ( -0.742 0.079 0.000) 0.746 ======================= Grid point 27 (18/42) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -0.787 -1.018 0.000) 1.287 1.623 ( 0.787 -1.018 0.000) 1.287 1.681 ( -0.135 -3.899 0.000) 3.901 1.681 ( 0.135 -3.899 0.000) 3.901 1.920 ( -2.609 5.846 0.000) 6.401 1.920 ( 2.609 5.846 0.000) 6.401 1.955 ( -0.065 4.153 0.000) 4.154 1.955 ( 0.065 4.153 0.000) 4.154 2.004 ( -2.419 5.448 0.000) 5.961 2.004 ( 2.419 5.448 0.000) 5.961 2.109 ( -1.660 5.217 0.000) 5.474 2.109 ( 1.660 5.217 0.000) 5.474 2.178 ( -3.485 3.643 0.000) 5.042 2.178 ( 3.485 3.643 0.000) 5.042 2.214 ( -1.845 1.348 0.000) 2.285 2.214 ( 1.845 1.348 0.000) 2.285 2.285 ( -4.170 1.799 0.000) 4.542 2.285 ( 4.170 1.799 0.000) 4.542 2.304 ( -3.909 3.397 0.000) 5.179 2.304 ( 3.909 3.397 0.000) 5.179 2.408 ( -4.052 -6.045 0.000) 7.277 2.408 ( 4.052 -6.045 0.000) 7.277 2.449 ( -0.570 -0.501 0.000) 0.759 2.449 ( 0.570 -0.501 0.000) 0.759 2.528 ( -0.966 8.808 0.000) 8.860 2.528 ( 0.966 8.808 0.000) 8.860 2.659 ( -1.401 2.971 0.000) 3.285 2.659 ( 1.401 2.971 0.000) 3.285 2.783 ( -0.236 2.377 0.000) 2.389 2.783 ( 0.236 2.377 0.000) 2.389 2.806 ( -0.706 0.860 0.000) 1.113 2.806 ( 0.706 0.860 0.000) 1.113 2.887 ( -0.918 0.156 0.000) 0.931 2.887 ( 0.918 0.156 0.000) 0.931 2.898 ( -0.617 -4.677 0.000) 4.717 2.898 ( 0.617 -4.677 0.000) 4.717 2.965 ( -4.808 1.676 0.000) 5.091 2.965 ( 4.808 1.676 0.000) 5.091 3.055 ( -0.764 0.451 0.000) 0.887 3.055 ( 0.764 0.451 0.000) 0.887 3.121 ( -0.396 -6.514 0.000) 6.526 3.121 ( 0.396 -6.514 0.000) 6.526 3.214 ( -1.119 -6.547 0.000) 6.642 3.214 ( 1.119 -6.547 0.000) 6.642 3.326 ( -2.682 -3.326 0.000) 4.273 3.326 ( 2.682 -3.326 0.000) 4.273 3.423 ( -1.606 -5.898 0.000) 6.113 3.423 ( 1.606 -5.898 0.000) 6.113 3.596 ( -2.630 5.628 0.000) 6.212 3.596 ( 2.630 5.628 0.000) 6.212 3.733 ( -4.266 0.664 0.000) 4.317 3.733 ( 4.266 0.664 0.000) 4.317 3.803 ( -1.659 2.454 0.000) 2.963 3.803 ( 1.659 2.454 0.000) 2.963 3.928 ( -2.291 -4.412 0.000) 4.971 3.928 ( 2.291 -4.412 0.000) 4.971 3.971 ( -1.446 -0.119 0.000) 1.451 3.971 ( 1.446 -0.119 0.000) 1.451 4.087 ( -0.258 -2.231 0.000) 2.246 4.087 ( 0.258 -2.231 0.000) 2.246 4.263 ( -3.271 1.090 0.000) 3.448 4.263 ( 3.271 1.090 0.000) 3.448 4.321 ( -4.051 5.211 0.000) 6.601 4.321 ( 4.051 5.211 0.000) 6.601 4.360 ( -4.609 2.538 0.000) 5.261 4.360 ( 4.609 2.538 0.000) 5.261 4.451 ( -2.082 7.277 0.000) 7.569 4.451 ( 2.082 7.277 0.000) 7.569 4.632 ( -0.022 1.457 0.000) 1.457 4.632 ( 0.022 1.457 0.000) 1.457 4.707 ( -0.080 2.075 0.000) 2.077 4.707 ( 0.080 2.075 0.000) 2.077 4.737 ( -0.296 4.372 0.000) 4.382 4.737 ( 0.296 4.372 0.000) 4.382 4.772 ( -0.349 6.588 0.000) 6.597 4.772 ( 0.349 6.588 0.000) 6.597 4.881 ( -0.043 1.329 0.000) 1.329 4.881 ( 0.043 1.329 0.000) 1.329 4.921 ( -0.627 -0.129 0.000) 0.640 4.921 ( 0.627 -0.129 0.000) 0.640 4.960 ( -0.695 -3.182 0.000) 3.257 4.960 ( 0.695 -3.182 0.000) 3.257 5.061 ( -1.199 0.134 0.000) 1.207 5.061 ( 1.199 0.134 0.000) 1.207 5.105 ( -0.031 3.227 0.000) 3.227 5.105 ( 0.031 3.227 0.000) 3.227 5.165 ( -0.107 0.742 0.000) 0.750 5.165 ( 0.107 0.742 0.000) 0.750 5.218 ( -0.002 0.120 0.000) 0.120 5.218 ( 0.002 0.120 0.000) 0.120 5.262 ( -0.268 2.927 0.000) 2.939 5.262 ( 0.268 2.927 0.000) 2.939 5.359 ( -0.519 -1.874 0.000) 1.945 5.359 ( 0.519 -1.874 0.000) 1.945 5.397 ( -2.015 1.208 0.000) 2.349 5.397 ( 2.015 1.208 0.000) 2.349 5.611 ( -0.286 -1.898 0.000) 1.920 5.611 ( 0.286 -1.898 0.000) 1.920 5.625 ( -0.163 -2.959 0.000) 2.963 5.625 ( 0.163 -2.959 0.000) 2.963 6.075 ( -0.022 -0.048 0.000) 0.053 6.075 ( 0.022 -0.048 0.000) 0.053 6.110 ( -0.758 -1.221 0.000) 1.437 6.110 ( 0.758 -1.221 0.000) 1.437 6.350 ( -0.911 0.878 0.000) 1.265 6.350 ( 0.911 0.878 0.000) 1.265 6.367 ( -0.294 -0.130 0.000) 0.322 6.367 ( 0.294 -0.130 0.000) 0.322 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 0.000 -1.988 0.000) 1.988 1.601 ( 0.000 1.988 0.000) 1.988 1.615 ( 0.000 -1.877 0.000) 1.877 1.615 ( 0.000 1.877 0.000) 1.877 1.834 ( 0.000 -0.686 0.000) 0.686 1.834 ( 0.000 0.686 0.000) 0.686 2.008 ( 0.000 -1.447 0.000) 1.447 2.008 ( 0.000 1.447 0.000) 1.447 2.059 ( 0.000 -0.580 0.000) 0.580 2.059 ( 0.000 0.580 0.000) 0.580 2.115 ( 0.000 -2.670 0.000) 2.670 2.115 ( 0.000 2.670 0.000) 2.670 2.150 ( 0.000 -4.532 0.000) 4.532 2.150 ( 0.000 4.532 0.000) 4.532 2.197 ( 0.000 -3.068 0.000) 3.068 2.197 ( 0.000 3.068 0.000) 3.068 2.345 ( 0.000 -3.590 0.000) 3.590 2.345 ( 0.000 3.590 0.000) 3.590 2.376 ( 0.000 -4.500 0.000) 4.500 2.376 ( 0.000 4.500 0.000) 4.500 2.453 ( 0.000 -2.490 0.000) 2.490 2.453 ( 0.000 2.490 0.000) 2.490 2.570 ( 0.000 -3.135 0.000) 3.135 2.570 ( 0.000 3.135 0.000) 3.135 2.621 ( 0.000 -0.140 0.000) 0.140 2.621 ( 0.000 0.140 0.000) 0.140 2.693 ( 0.000 -4.670 0.000) 4.670 2.693 ( 0.000 4.670 0.000) 4.670 2.761 ( 0.000 -2.429 0.000) 2.429 2.761 ( 0.000 2.429 0.000) 2.429 2.787 ( 0.000 -0.179 0.000) 0.179 2.787 ( 0.000 0.179 0.000) 0.179 2.841 ( 0.000 -0.165 0.000) 0.165 2.841 ( 0.000 0.165 0.000) 0.165 2.868 ( 0.000 -0.340 0.000) 0.340 2.868 ( 0.000 0.340 0.000) 0.340 2.960 ( 0.000 -2.077 0.000) 2.077 2.960 ( 0.000 2.077 0.000) 2.077 3.076 ( 0.000 -5.671 0.000) 5.671 3.076 ( 0.000 5.671 0.000) 5.671 3.102 ( 0.000 -0.015 0.000) 0.015 3.102 ( 0.000 0.015 0.000) 0.015 3.110 ( 0.000 -2.656 0.000) 2.656 3.110 ( 0.000 2.656 0.000) 2.656 3.242 ( 0.000 -1.837 0.000) 1.837 3.242 ( 0.000 1.837 0.000) 1.837 3.349 ( 0.000 -0.517 0.000) 0.517 3.349 ( 0.000 0.517 0.000) 0.517 3.642 ( 0.000 -2.537 0.000) 2.537 3.642 ( 0.000 2.537 0.000) 2.537 3.832 ( 0.000 -8.192 0.000) 8.192 3.832 ( 0.000 8.192 0.000) 8.192 3.858 ( 0.000 -4.405 0.000) 4.405 3.858 ( 0.000 4.405 0.000) 4.405 3.865 ( 0.000 -1.844 0.000) 1.844 3.865 ( 0.000 1.844 0.000) 1.844 4.011 ( 0.000 -1.816 0.000) 1.816 4.011 ( 0.000 -0.648 0.000) 0.648 4.011 ( 0.000 0.648 0.000) 0.648 4.011 ( 0.000 1.816 0.000) 1.816 4.075 ( 0.000 -4.811 0.000) 4.811 4.075 ( 0.000 4.811 0.000) 4.811 4.387 ( 0.000 -3.641 0.000) 3.641 4.387 ( 0.000 3.641 0.000) 3.641 4.566 ( 0.000 -4.304 0.000) 4.304 4.566 ( 0.000 4.304 0.000) 4.304 4.578 ( 0.000 -0.725 0.000) 0.725 4.578 ( 0.000 0.725 0.000) 0.725 4.705 ( 0.000 -2.566 0.000) 2.566 4.705 ( 0.000 2.566 0.000) 2.566 4.711 ( 0.000 -1.202 0.000) 1.202 4.711 ( 0.000 1.202 0.000) 1.202 4.755 ( 0.000 -5.342 0.000) 5.342 4.755 ( 0.000 5.342 0.000) 5.342 4.864 ( 0.000 -3.211 0.000) 3.211 4.864 ( 0.000 3.211 0.000) 3.211 4.881 ( 0.000 -0.860 0.000) 0.860 4.881 ( 0.000 0.860 0.000) 0.860 4.950 ( 0.000 -2.214 0.000) 2.214 4.950 ( 0.000 2.214 0.000) 2.214 4.957 ( 0.000 -4.518 0.000) 4.518 4.957 ( 0.000 4.518 0.000) 4.518 4.983 ( 0.000 -5.223 0.000) 5.223 4.983 ( 0.000 5.223 0.000) 5.223 5.150 ( 0.000 -1.136 0.000) 1.136 5.150 ( 0.000 1.136 0.000) 1.136 5.213 ( 0.000 -0.042 0.000) 0.042 5.213 ( 0.000 0.042 0.000) 0.042 5.231 ( 0.000 -1.212 0.000) 1.212 5.231 ( 0.000 1.212 0.000) 1.212 5.301 ( 0.000 -1.220 0.000) 1.220 5.301 ( 0.000 1.220 0.000) 1.220 5.316 ( 0.000 -5.577 0.000) 5.577 5.316 ( 0.000 5.577 0.000) 5.577 5.352 ( 0.000 -1.147 0.000) 1.147 5.352 ( 0.000 1.147 0.000) 1.147 5.572 ( 0.000 -4.500 0.000) 4.500 5.572 ( 0.000 4.500 0.000) 4.500 5.598 ( 0.000 -2.076 0.000) 2.076 5.598 ( 0.000 2.076 0.000) 2.076 6.052 ( 0.000 -1.062 0.000) 1.062 6.052 ( 0.000 1.062 0.000) 1.062 6.077 ( 0.000 -1.536 0.000) 1.536 6.077 ( 0.000 1.536 0.000) 1.536 6.361 ( 0.000 -0.594 0.000) 0.594 6.361 ( 0.000 0.594 0.000) 0.594 6.389 ( 0.000 -0.162 0.000) 0.162 6.389 ( 0.000 0.162 0.000) 0.162 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 0.446 -1.834 0.000) 1.888 1.606 ( 0.446 1.834 0.000) 1.888 1.618 ( 0.175 -1.551 0.000) 1.560 1.618 ( 0.175 1.551 0.000) 1.560 1.900 ( 5.292 -1.387 0.000) 5.471 1.900 ( 5.292 1.387 0.000) 5.471 2.019 ( 0.192 -0.575 0.000) 0.606 2.019 ( 0.192 0.575 0.000) 0.606 2.064 ( 1.009 -2.544 0.000) 2.737 2.064 ( 1.009 2.544 0.000) 2.737 2.145 ( 2.414 -2.385 0.000) 3.394 2.145 ( 2.414 2.385 0.000) 3.394 2.151 ( -0.679 -1.766 0.000) 1.892 2.151 ( -0.679 1.766 0.000) 1.892 2.193 ( 1.124 -2.390 0.000) 2.641 2.193 ( 1.124 2.390 0.000) 2.641 2.361 ( 0.135 -3.711 0.000) 3.714 2.361 ( 0.135 3.711 0.000) 3.714 2.364 ( -1.195 -5.137 0.000) 5.275 2.364 ( -1.195 5.137 0.000) 5.275 2.398 ( -3.869 -4.398 0.000) 5.858 2.398 ( -3.869 4.398 0.000) 5.858 2.505 ( -5.217 -1.665 0.000) 5.476 2.505 ( -5.217 1.665 0.000) 5.476 2.643 ( 1.556 -1.440 0.000) 2.120 2.643 ( 1.556 1.440 0.000) 2.120 2.678 ( -0.579 -4.397 0.000) 4.435 2.678 ( -0.579 4.397 0.000) 4.435 2.794 ( 1.996 -2.631 0.000) 3.302 2.794 ( 1.996 2.631 0.000) 3.302 2.802 ( 1.225 -0.733 0.000) 1.428 2.802 ( 1.225 0.733 0.000) 1.428 2.844 ( 0.130 -2.215 0.000) 2.219 2.844 ( 0.130 2.215 0.000) 2.219 2.854 ( -0.563 -2.645 0.000) 2.704 2.854 ( -0.563 2.645 0.000) 2.704 2.993 ( 2.088 -3.729 0.000) 4.274 2.993 ( 2.088 3.729 0.000) 4.274 3.057 ( -1.386 -2.973 0.000) 3.280 3.057 ( -1.386 2.973 0.000) 3.280 3.099 ( -0.314 -2.685 0.000) 2.703 3.099 ( -0.314 2.685 0.000) 2.703 3.104 ( -0.603 -3.224 0.000) 3.280 3.104 ( -0.603 3.224 0.000) 3.280 3.262 ( 1.993 -2.558 0.000) 3.243 3.262 ( 1.993 2.558 0.000) 3.243 3.350 ( -0.413 -1.837 0.000) 1.883 3.350 ( -0.413 1.837 0.000) 1.883 3.665 ( 1.961 -3.963 0.000) 4.421 3.665 ( 1.961 3.963 0.000) 4.421 3.789 ( -3.982 -5.512 0.000) 6.800 3.789 ( -3.982 5.512 0.000) 6.800 3.840 ( -1.064 -2.940 0.000) 3.127 3.840 ( -1.064 2.940 0.000) 3.127 3.843 ( -1.098 -2.796 0.000) 3.004 3.843 ( -1.098 2.796 0.000) 3.004 4.002 ( 0.675 -4.079 0.000) 4.134 4.002 ( 0.675 4.079 0.000) 4.134 4.021 ( 0.635 -3.049 0.000) 3.114 4.021 ( 0.635 3.049 0.000) 3.114 4.164 ( 5.577 -4.219 0.000) 6.993 4.164 ( 5.577 4.219 0.000) 6.993 4.349 ( -3.357 -1.468 0.000) 3.664 4.349 ( -3.357 1.468 0.000) 3.664 4.537 ( -1.734 -3.582 0.000) 3.980 4.537 ( -1.734 3.582 0.000) 3.980 4.555 ( -1.878 -1.111 0.000) 2.182 4.555 ( -1.878 1.111 0.000) 2.182 4.687 ( -0.316 -4.375 0.000) 4.387 4.687 ( -0.316 4.375 0.000) 4.387 4.703 ( -0.615 -2.335 0.000) 2.414 4.703 ( -0.615 2.335 0.000) 2.414 4.785 ( 1.703 -5.015 0.000) 5.296 4.785 ( 1.703 5.015 0.000) 5.296 4.863 ( -0.067 -1.126 0.000) 1.128 4.863 ( -0.067 1.126 0.000) 1.128 4.899 ( 0.736 -0.650 0.000) 0.982 4.899 ( 0.736 0.650 0.000) 0.982 4.916 ( -2.708 -3.793 0.000) 4.660 4.916 ( -2.708 3.793 0.000) 4.660 4.963 ( 0.692 -2.575 0.000) 2.666 4.963 ( 0.692 2.575 0.000) 2.666 4.993 ( 0.604 -7.394 0.000) 7.419 4.993 ( 0.604 7.394 0.000) 7.419 5.155 ( 0.130 -1.230 0.000) 1.237 5.155 ( 0.130 1.230 0.000) 1.237 5.178 ( -2.503 -1.572 0.000) 2.956 5.178 ( -2.503 1.572 0.000) 2.956 5.246 ( 1.445 -2.664 0.000) 3.031 5.246 ( 1.445 2.664 0.000) 3.031 5.286 ( -0.123 -6.339 0.000) 6.340 5.286 ( -0.123 6.339 0.000) 6.340 5.346 ( 1.072 -6.323 0.000) 6.413 5.346 ( 1.072 6.323 0.000) 6.413 5.357 ( 0.268 -1.594 0.000) 1.617 5.357 ( 0.268 1.594 0.000) 1.617 5.580 ( 0.650 -3.321 0.000) 3.384 5.580 ( 0.650 3.321 0.000) 3.384 5.599 ( 0.030 -1.216 0.000) 1.217 5.599 ( 0.030 1.216 0.000) 1.217 6.066 ( 1.111 -0.845 0.000) 1.396 6.066 ( 1.111 0.845 0.000) 1.396 6.083 ( 0.421 -1.370 0.000) 1.433 6.083 ( 0.421 1.370 0.000) 1.433 6.358 ( -0.114 -0.560 0.000) 0.572 6.358 ( -0.114 0.560 0.000) 0.572 6.379 ( -0.844 -0.048 0.000) 0.846 6.379 ( -0.844 0.048 0.000) 0.846 ======================= Grid point 34 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -0.385 -1.417 0.000) 1.469 1.616 ( 0.385 -1.417 0.000) 1.469 1.616 ( -0.385 1.417 0.000) 1.469 1.616 ( 0.385 1.417 0.000) 1.469 1.992 ( -2.800 -0.734 0.000) 2.895 1.992 ( -2.800 0.734 0.000) 2.895 1.992 ( 2.800 -0.734 0.000) 2.895 1.992 ( 2.800 0.734 0.000) 2.895 2.111 ( -2.830 -3.936 0.000) 4.848 2.111 ( 2.830 -3.936 0.000) 4.848 2.111 ( -2.830 3.936 0.000) 4.848 2.111 ( 2.830 3.936 0.000) 4.848 2.209 ( -2.988 -1.186 0.000) 3.215 2.209 ( -2.988 1.186 0.000) 3.215 2.209 ( 2.988 -1.186 0.000) 3.215 2.209 ( 2.988 1.186 0.000) 3.215 2.321 ( -2.000 -2.195 0.000) 2.970 2.321 ( 2.000 -2.195 0.000) 2.970 2.321 ( -2.000 2.195 0.000) 2.970 2.321 ( 2.000 2.195 0.000) 2.970 2.410 ( -2.772 -3.951 0.000) 4.827 2.410 ( 2.772 -3.951 0.000) 4.827 2.410 ( -2.772 3.951 0.000) 4.827 2.410 ( 2.772 3.951 0.000) 4.827 2.669 ( -0.703 -3.528 0.000) 3.598 2.669 ( 0.703 -3.528 0.000) 3.598 2.669 ( -0.703 3.528 0.000) 3.598 2.669 ( 0.703 3.528 0.000) 3.598 2.820 ( -0.208 -0.818 0.000) 0.844 2.820 ( 0.208 -0.818 0.000) 0.844 2.820 ( -0.208 0.818 0.000) 0.844 2.820 ( 0.208 0.818 0.000) 0.844 2.845 ( -0.324 -3.538 0.000) 3.553 2.845 ( 0.324 -3.538 0.000) 3.553 2.845 ( -0.324 3.538 0.000) 3.553 2.845 ( 0.324 3.538 0.000) 3.553 3.029 ( -1.427 -2.752 0.000) 3.100 3.029 ( 1.427 -2.752 0.000) 3.100 3.029 ( -1.427 2.752 0.000) 3.100 3.029 ( 1.427 2.752 0.000) 3.100 3.094 ( -0.083 -3.811 0.000) 3.812 3.094 ( 0.083 -3.811 0.000) 3.812 3.094 ( -0.083 3.811 0.000) 3.812 3.094 ( 0.083 3.811 0.000) 3.812 3.317 ( -2.668 -3.093 0.000) 4.085 3.317 ( 2.668 -3.093 0.000) 4.085 3.317 ( -2.668 3.093 0.000) 4.085 3.317 ( 2.668 3.093 0.000) 4.085 3.714 ( -2.839 -4.374 0.000) 5.215 3.714 ( 2.839 -4.374 0.000) 5.215 3.714 ( -2.839 4.374 0.000) 5.215 3.714 ( 2.839 4.374 0.000) 5.215 3.828 ( -0.053 -1.894 0.000) 1.895 3.828 ( 0.053 -1.894 0.000) 1.895 3.828 ( -0.053 1.894 0.000) 1.895 3.828 ( 0.053 1.894 0.000) 1.895 4.022 ( -0.693 -3.597 0.000) 3.663 4.022 ( 0.693 -3.597 0.000) 3.663 4.022 ( -0.693 3.597 0.000) 3.663 4.022 ( 0.693 3.597 0.000) 3.663 4.267 ( -4.348 -2.015 0.000) 4.792 4.267 ( -4.348 2.015 0.000) 4.792 4.267 ( 4.348 -2.015 0.000) 4.792 4.267 ( 4.348 2.015 0.000) 4.792 4.524 ( -0.593 -2.224 0.000) 2.302 4.524 ( 0.593 -2.224 0.000) 2.302 4.524 ( -0.593 2.224 0.000) 2.302 4.524 ( 0.593 2.224 0.000) 2.302 4.692 ( -0.452 -3.685 0.000) 3.713 4.692 ( 0.452 -3.685 0.000) 3.713 4.692 ( -0.452 3.685 0.000) 3.713 4.692 ( 0.452 3.685 0.000) 3.713 4.829 ( -2.687 -5.805 0.000) 6.396 4.829 ( 2.687 -5.805 0.000) 6.396 4.829 ( -2.687 5.805 0.000) 6.396 4.829 ( 2.687 5.805 0.000) 6.396 4.897 ( -0.587 -2.544 0.000) 2.611 4.897 ( 0.587 -2.544 0.000) 2.611 4.897 ( -0.587 2.544 0.000) 2.611 4.897 ( 0.587 2.544 0.000) 2.611 4.984 ( -1.231 -6.622 0.000) 6.735 4.984 ( 1.231 -6.622 0.000) 6.735 4.984 ( -1.231 6.622 0.000) 6.735 4.984 ( 1.231 6.622 0.000) 6.735 5.152 ( -0.041 -1.212 0.000) 1.212 5.152 ( 0.041 -1.212 0.000) 1.212 5.152 ( -0.041 1.212 0.000) 1.212 5.152 ( 0.041 1.212 0.000) 1.212 5.277 ( -1.099 -3.781 0.000) 3.938 5.277 ( 1.099 -3.781 0.000) 3.938 5.277 ( -1.099 3.781 0.000) 3.938 5.277 ( 1.099 3.781 0.000) 3.938 5.358 ( -0.237 -3.760 0.000) 3.767 5.358 ( 0.237 -3.760 0.000) 3.767 5.358 ( -0.237 3.760 0.000) 3.767 5.358 ( 0.237 3.760 0.000) 3.767 5.594 ( -0.567 -1.263 0.000) 1.385 5.594 ( 0.567 -1.263 0.000) 1.385 5.594 ( -0.567 1.263 0.000) 1.385 5.594 ( 0.567 1.263 0.000) 1.385 6.085 ( -0.427 -0.983 0.000) 1.072 6.085 ( 0.427 -0.983 0.000) 1.072 6.085 ( -0.427 0.983 0.000) 1.072 6.085 ( 0.427 0.983 0.000) 1.072 6.362 ( -0.589 -0.361 0.000) 0.691 6.362 ( 0.589 -0.361 0.000) 0.691 6.362 ( -0.589 0.361 0.000) 0.691 6.362 ( 0.589 0.361 0.000) 0.691 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 0.000 19.021) 19.021 0.446 ( 0.000 0.000 22.457) 22.457 0.727 ( 0.000 0.000 -5.253) 5.253 0.747 ( 0.000 0.000 25.848) 25.848 0.855 ( 0.000 0.000 -19.100) 19.100 1.166 ( 0.000 0.000 10.176) 10.176 1.262 ( 0.000 0.000 7.037) 7.037 1.409 ( 0.000 0.000 -20.228) 20.228 1.413 ( 0.000 0.000 0.434) 0.434 1.418 ( 0.000 0.000 -0.134) 0.134 1.482 ( 0.000 0.000 1.813) 1.813 1.493 ( 0.000 0.000 -8.206) 8.206 1.508 ( 0.000 0.000 3.065) 3.065 1.517 ( 0.000 0.000 -1.549) 1.549 1.547 ( 0.000 0.000 -19.471) 19.471 1.548 ( 0.000 0.000 -1.798) 1.798 1.694 ( 0.000 0.000 7.315) 7.315 1.803 ( 0.000 0.000 7.953) 7.953 1.812 ( 0.000 0.000 -0.675) 0.675 1.816 ( 0.000 0.000 0.687) 0.687 1.866 ( 0.000 0.000 -8.149) 8.149 1.892 ( 0.000 0.000 -0.055) 0.055 1.974 ( 0.000 0.000 0.375) 0.375 2.024 ( 0.000 0.000 -2.673) 2.673 2.107 ( 0.000 0.000 0.019) 0.019 2.175 ( 0.000 0.000 -6.826) 6.826 2.243 ( 0.000 0.000 5.991) 5.991 2.320 ( 0.000 0.000 -2.401) 2.401 2.540 ( 0.000 0.000 2.711) 2.711 2.611 ( 0.000 0.000 -4.669) 4.669 2.620 ( 0.000 0.000 3.652) 3.652 2.683 ( 0.000 0.000 -3.257) 3.257 2.721 ( 0.000 0.000 13.400) 13.400 2.744 ( 0.000 0.000 -1.343) 1.343 2.754 ( 0.000 0.000 8.080) 8.080 2.914 ( 0.000 0.000 4.428) 4.428 2.915 ( 0.000 0.000 9.172) 9.172 2.971 ( 0.000 0.000 -1.956) 1.956 2.996 ( 0.000 0.000 -3.292) 3.292 3.057 ( 0.000 0.000 -4.962) 4.962 3.131 ( 0.000 0.000 0.401) 0.401 3.174 ( 0.000 0.000 5.920) 5.920 3.206 ( 0.000 0.000 -1.449) 1.449 3.276 ( 0.000 0.000 -1.902) 1.902 3.357 ( 0.000 0.000 -4.186) 4.186 3.365 ( 0.000 0.000 -8.041) 8.041 3.474 ( 0.000 0.000 -0.787) 0.787 3.476 ( 0.000 0.000 -0.943) 0.943 3.487 ( 0.000 0.000 -0.639) 0.639 3.497 ( 0.000 0.000 0.549) 0.549 3.589 ( 0.000 0.000 -0.236) 0.236 3.626 ( 0.000 0.000 -2.164) 2.164 3.712 ( 0.000 0.000 1.795) 1.795 3.749 ( 0.000 0.000 -1.503) 1.503 3.795 ( 0.000 0.000 3.009) 3.009 3.838 ( 0.000 0.000 3.777) 3.777 3.863 ( 0.000 0.000 -3.499) 3.499 3.891 ( 0.000 0.000 -1.346) 1.346 3.976 ( 0.000 0.000 2.436) 2.436 4.059 ( 0.000 0.000 -5.573) 5.573 4.103 ( 0.000 0.000 5.679) 5.679 4.199 ( 0.000 0.000 -4.148) 4.148 4.299 ( 0.000 0.000 2.768) 2.768 4.318 ( 0.000 0.000 1.175) 1.175 4.323 ( 0.000 0.000 1.314) 1.314 4.339 ( 0.000 0.000 -1.310) 1.310 4.525 ( 0.000 0.000 0.732) 0.732 4.554 ( 0.000 0.000 -2.490) 2.490 4.584 ( 0.000 0.000 2.115) 2.115 4.624 ( 0.000 0.000 -1.709) 1.709 4.625 ( 0.000 0.000 2.638) 2.638 4.638 ( 0.000 0.000 1.081) 1.081 4.641 ( 0.000 0.000 1.412) 1.412 4.670 ( 0.000 0.000 -1.264) 1.264 4.676 ( 0.000 0.000 0.905) 0.905 4.738 ( 0.000 0.000 -3.871) 3.871 4.856 ( 0.000 0.000 4.980) 4.980 4.913 ( 0.000 0.000 -0.426) 0.426 4.914 ( 0.000 0.000 -0.657) 0.657 4.930 ( 0.000 0.000 -1.942) 1.942 4.955 ( 0.000 0.000 1.025) 1.025 4.966 ( 0.000 0.000 1.137) 1.137 4.979 ( 0.000 0.000 -0.253) 0.253 5.010 ( 0.000 0.000 -4.534) 4.534 5.144 ( 0.000 0.000 0.570) 0.570 5.166 ( 0.000 0.000 -1.796) 1.796 5.181 ( 0.000 0.000 2.321) 2.321 5.198 ( 0.000 0.000 0.068) 0.068 5.200 ( 0.000 0.000 -0.069) 0.069 5.212 ( 0.000 0.000 -0.688) 0.688 5.224 ( 0.000 0.000 1.708) 1.708 5.254 ( 0.000 0.000 -1.321) 1.321 5.276 ( 0.000 0.000 3.023) 3.023 5.300 ( 0.000 0.000 1.793) 1.793 5.360 ( 0.000 0.000 -2.092) 2.092 5.377 ( 0.000 0.000 -2.295) 2.295 5.453 ( 0.000 0.000 0.674) 0.674 5.472 ( 0.000 0.000 -1.038) 1.038 5.806 ( 0.000 0.000 1.971) 1.971 5.806 ( 0.000 0.000 0.036) 0.036 5.807 ( 0.000 0.000 -0.038) 0.038 5.844 ( 0.000 0.000 -1.634) 1.634 6.089 ( 0.000 0.000 0.076) 0.076 6.092 ( 0.000 0.000 -0.149) 0.149 6.401 ( 0.000 0.000 1.513) 1.513 6.424 ( 0.000 0.000 -0.765) 0.765 6.481 ( 0.000 0.000 1.620) 1.620 6.521 ( 0.000 0.000 -2.065) 2.065 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 12.252 0.000 14.602) 19.061 0.634 ( 15.054 0.000 14.753) 21.078 0.833 ( 7.905 0.000 -14.658) 16.653 0.947 ( 8.158 0.000 -15.934) 17.901 1.063 ( -2.461 0.000 11.133) 11.401 1.088 ( 20.185 0.000 21.049) 29.163 1.267 ( -11.325 0.000 3.420) 11.830 1.278 ( -4.639 0.000 -8.383) 9.581 1.349 ( -7.375 0.000 -4.480) 8.629 1.478 ( 5.923 0.000 5.614) 8.161 1.490 ( 0.608 0.000 1.985) 2.076 1.515 ( -0.205 0.000 1.743) 1.755 1.525 ( 6.674 0.000 -12.076) 13.797 1.531 ( 0.827 0.000 -0.222) 0.856 1.545 ( 0.338 0.000 -0.340) 0.479 1.607 ( -0.948 0.000 4.064) 4.173 1.661 ( 1.675 0.000 -9.374) 9.522 1.707 ( 4.599 0.000 -11.725) 12.595 1.830 ( 2.058 0.000 5.615) 5.980 1.857 ( -0.265 0.000 2.327) 2.342 1.889 ( -0.403 0.000 0.556) 0.687 1.902 ( -1.964 0.000 -0.272) 1.983 2.041 ( 2.905 0.000 -2.162) 3.621 2.063 ( 2.240 0.000 -2.870) 3.641 2.085 ( -1.511 0.000 -0.411) 1.566 2.123 ( -3.460 0.000 -4.178) 5.425 2.288 ( 4.594 0.000 3.655) 5.871 2.335 ( -2.312 0.000 -1.556) 2.787 2.494 ( -13.247 0.000 4.176) 13.890 2.567 ( -11.874 0.000 -1.322) 11.948 2.608 ( -4.522 0.000 5.705) 7.279 2.646 ( 8.410 0.000 0.225) 8.413 2.673 ( 5.322 0.000 -2.554) 5.903 2.718 ( -5.420 0.000 -1.215) 5.555 2.770 ( 1.170 0.000 3.929) 4.099 2.869 ( -3.210 0.000 -4.697) 5.689 2.884 ( -3.064 0.000 6.775) 7.435 2.906 ( 0.206 0.000 2.705) 2.712 2.956 ( -2.600 0.000 1.846) 3.189 2.987 ( -2.116 0.000 3.487) 4.079 2.994 ( -5.775 0.000 -4.245) 7.167 3.155 ( -2.478 0.000 4.191) 4.868 3.269 ( 2.844 0.000 -4.746) 5.533 3.317 ( -0.522 0.000 -3.197) 3.239 3.440 ( 3.274 0.000 0.317) 3.289 3.449 ( 4.155 0.000 0.762) 4.224 3.452 ( -0.854 0.000 1.023) 1.333 3.474 ( -0.921 0.000 -0.317) 0.974 3.504 ( 2.462 0.000 1.129) 2.708 3.518 ( 0.102 0.000 2.030) 2.033 3.601 ( -0.047 0.000 -3.145) 3.145 3.627 ( 1.461 0.000 -5.995) 6.170 3.757 ( -0.025 0.000 1.041) 1.041 3.779 ( 0.847 0.000 -0.427) 0.949 3.828 ( 5.956 0.000 1.769) 6.213 3.836 ( 0.494 0.000 1.458) 1.539 3.876 ( 3.782 0.000 -3.014) 4.836 3.888 ( -0.811 0.000 -3.066) 3.171 4.032 ( 4.682 0.000 3.163) 5.650 4.045 ( -3.926 0.000 6.227) 7.361 4.100 ( 3.522 0.000 -3.813) 5.191 4.163 ( -4.213 0.000 -5.297) 6.768 4.261 ( -3.217 0.000 3.051) 4.433 4.307 ( -0.041 0.000 2.034) 2.034 4.307 ( -2.998 0.000 -1.607) 3.402 4.340 ( 1.030 0.000 -0.681) 1.234 4.456 ( -6.098 0.000 5.280) 8.067 4.523 ( -3.218 0.000 -2.687) 4.192 4.588 ( 0.622 0.000 4.098) 4.144 4.590 ( 0.635 0.000 1.828) 1.935 4.622 ( -0.350 0.000 -0.563) 0.663 4.639 ( 0.102 0.000 0.400) 0.413 4.640 ( -0.523 0.000 2.342) 2.400 4.648 ( -2.018 0.000 0.158) 2.024 4.665 ( -0.555 0.000 -1.303) 1.416 4.674 ( -1.819 0.000 0.651) 1.932 4.855 ( 2.601 0.000 0.547) 2.658 4.894 ( -1.989 0.000 -1.371) 2.416 4.919 ( 0.674 0.000 -0.089) 0.679 4.927 ( 1.085 0.000 -0.653) 1.267 4.936 ( -0.472 0.000 -1.527) 1.598 4.957 ( -0.767 0.000 1.076) 1.322 4.967 ( 0.677 0.000 -2.239) 2.339 4.972 ( -0.669 0.000 -0.431) 0.796 5.082 ( -0.890 0.000 4.510) 4.597 5.119 ( -1.549 0.000 1.653) 2.266 5.133 ( -2.950 0.000 -0.584) 3.007 5.173 ( -3.296 0.000 0.261) 3.307 5.190 ( -3.156 0.000 -1.234) 3.389 5.200 ( -3.574 0.000 -1.724) 3.968 5.201 ( 0.197 0.000 0.057) 0.205 5.202 ( 0.155 0.000 -0.033) 0.159 5.289 ( 0.674 0.000 0.586) 0.893 5.303 ( 0.228 0.000 0.043) 0.232 5.427 ( 3.411 0.000 0.060) 3.412 5.437 ( 3.476 0.000 -0.590) 3.525 5.502 ( 5.359 0.000 2.159) 5.778 5.556 ( 1.567 0.000 -2.768) 3.181 5.806 ( 0.004 0.000 0.025) 0.026 5.807 ( -0.017 0.000 -0.027) 0.032 5.909 ( 2.570 0.000 0.050) 2.571 5.936 ( 2.164 0.000 -3.044) 3.735 6.134 ( 3.318 0.000 0.605) 3.373 6.153 ( 4.011 0.000 -1.266) 4.206 6.383 ( -0.047 0.000 0.936) 0.937 6.418 ( -0.052 0.000 -2.279) 2.280 6.462 ( -1.718 0.000 2.277) 2.852 6.506 ( -1.652 0.000 -1.928) 2.539 ======================= Grid point 67 (24/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -12.474 0.000 9.851) 15.894 0.797 ( 12.474 0.000 9.851) 15.894 0.971 ( -15.947 0.000 7.371) 17.568 0.971 ( 15.947 0.000 7.371) 17.568 1.084 ( -10.523 0.000 -14.387) 17.825 1.084 ( 10.523 0.000 -14.387) 17.825 1.155 ( -10.350 0.000 -9.632) 14.139 1.155 ( 10.350 0.000 -9.632) 14.139 1.491 ( -9.231 0.000 9.340) 13.132 1.491 ( 9.231 0.000 9.340) 13.132 1.505 ( -0.688 0.000 2.385) 2.483 1.505 ( 0.688 0.000 2.385) 2.483 1.546 ( -0.462 0.000 -0.762) 0.891 1.546 ( 0.462 0.000 -0.762) 0.891 1.642 ( -3.125 0.000 -4.270) 5.292 1.642 ( 3.125 0.000 -4.270) 5.292 1.782 ( -15.868 0.000 8.950) 18.218 1.782 ( 15.868 0.000 8.950) 18.218 1.870 ( -1.528 0.000 2.656) 3.064 1.870 ( 1.528 0.000 2.656) 3.064 1.873 ( -7.923 0.000 2.045) 8.182 1.873 ( 7.923 0.000 2.045) 8.182 2.012 ( -10.444 0.000 -8.653) 13.563 2.012 ( 10.444 0.000 -8.653) 13.563 2.074 ( -0.887 0.000 -1.570) 1.804 2.074 ( 0.887 0.000 -1.570) 1.804 2.231 ( -9.438 0.000 -6.979) 11.738 2.231 ( 9.438 0.000 -6.979) 11.738 2.436 ( -4.368 0.000 2.457) 5.012 2.436 ( 4.368 0.000 2.457) 5.012 2.593 ( -5.274 0.000 -1.388) 5.454 2.593 ( 5.274 0.000 -1.388) 5.454 2.790 ( -5.283 0.000 1.788) 5.578 2.790 ( 5.283 0.000 1.788) 5.578 2.796 ( -2.143 0.000 -0.083) 2.144 2.796 ( 2.143 0.000 -0.083) 2.144 2.838 ( -8.603 0.000 -2.356) 8.919 2.838 ( 8.603 0.000 -2.356) 8.919 2.926 ( -1.277 0.000 2.999) 3.260 2.926 ( 1.277 0.000 2.999) 3.260 3.063 ( -5.508 0.000 8.142) 9.830 3.063 ( 5.508 0.000 8.142) 9.830 3.305 ( -1.016 0.000 -5.820) 5.908 3.305 ( 1.016 0.000 -5.820) 5.908 3.452 ( -0.796 0.000 1.532) 1.726 3.452 ( 0.796 0.000 1.532) 1.726 3.483 ( -2.250 0.000 2.747) 3.550 3.483 ( 2.250 0.000 2.747) 3.550 3.504 ( -1.803 0.000 2.441) 3.034 3.504 ( 1.803 0.000 2.441) 3.034 3.634 ( -1.208 0.000 -8.011) 8.102 3.634 ( 1.208 0.000 -8.011) 8.102 3.762 ( -0.842 0.000 0.578) 1.021 3.762 ( 0.842 0.000 0.578) 1.021 3.861 ( -1.579 0.000 -2.122) 2.645 3.861 ( 1.579 0.000 -2.122) 2.645 3.949 ( -4.601 0.000 3.538) 5.804 3.949 ( 4.601 0.000 3.538) 5.804 4.030 ( -7.248 0.000 -3.213) 7.928 4.030 ( 7.248 0.000 -3.213) 7.928 4.131 ( -3.413 0.000 1.751) 3.836 4.131 ( 3.413 0.000 1.751) 3.836 4.232 ( -2.950 0.000 -0.761) 3.047 4.232 ( 2.950 0.000 -0.761) 3.047 4.327 ( -1.935 0.000 2.935) 3.515 4.327 ( 1.935 0.000 2.935) 3.515 4.436 ( -3.785 0.000 -1.836) 4.207 4.436 ( 3.785 0.000 -1.836) 4.207 4.607 ( -0.886 0.000 1.158) 1.458 4.607 ( 0.886 0.000 1.158) 1.458 4.615 ( -1.389 0.000 1.145) 1.800 4.615 ( 1.389 0.000 1.145) 1.800 4.650 ( -0.760 0.000 -1.081) 1.322 4.650 ( 0.760 0.000 -1.081) 1.322 4.650 ( -1.473 0.000 0.886) 1.719 4.650 ( 1.473 0.000 0.886) 1.719 4.885 ( -0.960 0.000 0.618) 1.142 4.885 ( 0.960 0.000 0.618) 1.142 4.938 ( -0.994 0.000 0.623) 1.173 4.938 ( 0.994 0.000 0.623) 1.173 4.952 ( -1.196 0.000 -0.620) 1.347 4.952 ( 1.196 0.000 -0.620) 1.347 4.961 ( -2.619 0.000 -2.770) 3.812 4.961 ( 2.619 0.000 -2.770) 3.812 5.083 ( -1.428 0.000 1.150) 1.833 5.083 ( 1.428 0.000 1.150) 1.833 5.112 ( -1.532 0.000 1.722) 2.305 5.112 ( 1.532 0.000 1.722) 2.305 5.158 ( -0.352 0.000 -1.672) 1.708 5.158 ( 0.352 0.000 -1.672) 1.708 5.204 ( -0.025 0.000 0.024) 0.035 5.204 ( 0.025 0.000 0.024) 0.035 5.303 ( -0.411 0.000 0.144) 0.436 5.303 ( 0.411 0.000 0.144) 0.436 5.469 ( -0.508 0.000 0.488) 0.704 5.469 ( 0.508 0.000 0.488) 0.704 5.572 ( -1.087 0.000 -0.652) 1.268 5.572 ( 1.087 0.000 -0.652) 1.268 5.806 ( -0.015 0.000 -0.001) 0.015 5.806 ( 0.015 0.000 -0.001) 0.015 5.937 ( -0.867 0.000 0.404) 0.956 5.937 ( 0.867 0.000 0.404) 0.956 6.182 ( -0.918 0.000 -0.852) 1.253 6.182 ( 0.918 0.000 -0.852) 1.253 6.409 ( -2.328 0.000 1.954) 3.040 6.409 ( 2.328 0.000 1.954) 3.040 6.458 ( -2.589 0.000 -2.142) 3.360 6.458 ( 2.589 0.000 -2.142) 3.360 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 14.909 12.757) 19.622 0.605 ( 0.000 17.743 11.106) 20.932 0.856 ( 0.000 11.419 -13.578) 17.742 0.900 ( 0.000 5.212 -18.723) 19.435 1.180 ( 0.000 30.063 21.792) 37.130 1.243 ( 0.000 6.503 8.656) 10.827 1.310 ( 0.000 7.746 7.337) 10.669 1.373 ( 0.000 2.158 -0.750) 2.284 1.437 ( 0.000 2.362 -5.531) 6.014 1.535 ( 0.000 7.498 0.427) 7.510 1.566 ( 0.000 2.930 1.521) 3.301 1.616 ( 0.000 11.564 1.654) 11.681 1.639 ( 0.000 16.210 -0.946) 16.238 1.679 ( 0.000 8.982 -6.858) 11.301 1.695 ( 0.000 10.457 -1.233) 10.530 1.730 ( 0.000 14.438 -8.737) 16.876 1.798 ( 0.000 6.624 0.066) 6.625 1.798 ( 0.000 0.282 2.845) 2.859 1.842 ( 0.000 3.938 -1.333) 4.157 1.851 ( 0.000 5.512 -7.566) 9.361 1.903 ( 0.000 5.992 3.826) 7.109 1.934 ( 0.000 5.690 -2.385) 6.170 2.018 ( 0.000 2.954 -3.780) 4.798 2.044 ( 0.000 2.911 -6.041) 6.706 2.189 ( 0.000 5.877 0.908) 5.947 2.208 ( 0.000 5.386 0.718) 5.433 2.296 ( 0.000 3.513 2.818) 4.504 2.367 ( 0.000 3.821 -2.749) 4.708 2.525 ( 0.000 -1.292 2.656) 2.953 2.604 ( 0.000 -2.032 -3.880) 4.380 2.618 ( 0.000 -0.356 3.780) 3.797 2.680 ( 0.000 0.288 -3.701) 3.712 2.734 ( 0.000 0.415 1.168) 1.239 2.746 ( 0.000 1.295 -0.072) 1.297 2.812 ( 0.000 6.443 16.783) 17.977 2.856 ( 0.000 -2.413 2.451) 3.439 2.879 ( 0.000 -1.836 2.784) 3.335 2.968 ( 0.000 -1.775 0.558) 1.861 3.086 ( 0.000 2.778 -3.001) 4.089 3.102 ( 0.000 7.217 -0.815) 7.263 3.182 ( 0.000 3.888 -0.138) 3.890 3.190 ( 0.000 1.605 4.343) 4.630 3.236 ( 0.000 3.343 -0.972) 3.482 3.277 ( 0.000 0.475 -2.141) 2.193 3.347 ( 0.000 -0.269 -2.182) 2.198 3.361 ( 0.000 0.500 -7.012) 7.029 3.447 ( 0.000 -3.041 -0.563) 3.092 3.459 ( 0.000 -3.068 -0.883) 3.192 3.496 ( 0.000 -0.639 2.253) 2.342 3.520 ( 0.000 1.103 -0.453) 1.193 3.642 ( 0.000 2.759 -0.548) 2.813 3.651 ( 0.000 4.375 -1.834) 4.744 3.693 ( 0.000 -0.454 0.566) 0.726 3.707 ( 0.000 -2.453 -0.417) 2.488 3.787 ( 0.000 0.946 3.639) 3.760 3.847 ( 0.000 -1.091 -3.069) 3.257 3.861 ( 0.000 -7.427 5.640) 9.326 3.919 ( 0.000 -0.223 0.867) 0.895 3.958 ( 0.000 7.410 -0.814) 7.455 3.992 ( 0.000 -1.404 -4.857) 5.055 4.163 ( 0.000 3.357 3.088) 4.562 4.221 ( 0.000 -2.392 -1.212) 2.681 4.282 ( 0.000 -2.720 0.403) 2.750 4.288 ( 0.000 1.843 -0.591) 1.936 4.364 ( 0.000 2.809 1.678) 3.272 4.366 ( 0.000 -0.193 2.773) 2.780 4.433 ( 0.000 -0.887 3.944) 4.043 4.463 ( 0.000 -3.591 -0.581) 3.638 4.520 ( 0.000 -3.796 -0.987) 3.922 4.523 ( 0.000 -3.898 -2.576) 4.673 4.605 ( 0.000 0.187 3.868) 3.873 4.635 ( 0.000 -1.010 0.920) 1.366 4.671 ( 0.000 1.553 -1.002) 1.849 4.671 ( 0.000 3.406 -1.001) 3.550 4.743 ( 0.000 0.696 1.165) 1.358 4.757 ( 0.000 -1.183 -0.213) 1.202 4.866 ( 0.000 1.137 3.579) 3.755 4.897 ( 0.000 -1.185 0.125) 1.191 4.917 ( 0.000 -0.453 -1.335) 1.409 4.927 ( 0.000 -0.213 -1.841) 1.853 4.958 ( 0.000 0.330 0.396) 0.515 4.964 ( 0.000 0.959 0.654) 1.161 4.980 ( 0.000 0.648 -0.764) 1.002 5.001 ( 0.000 -1.278 -3.710) 3.924 5.128 ( 0.000 -1.622 0.857) 1.835 5.142 ( 0.000 -1.846 -0.581) 1.936 5.155 ( 0.000 -0.708 1.016) 1.238 5.181 ( 0.000 -1.821 -1.435) 2.318 5.222 ( 0.000 -2.745 1.104) 2.958 5.232 ( 0.000 0.361 0.932) 0.999 5.268 ( 0.000 -0.410 2.157) 2.195 5.302 ( 0.000 3.893 1.070) 4.037 5.325 ( 0.000 -2.726 -1.185) 2.972 5.327 ( 0.000 3.661 -1.372) 3.909 5.339 ( 0.000 0.232 -0.599) 0.643 5.355 ( 0.000 -0.713 -1.236) 1.427 5.467 ( 0.000 3.057 5.148) 5.987 5.570 ( 0.000 1.075 -3.582) 3.740 5.747 ( 0.000 -7.664 -0.916) 7.719 5.783 ( 0.000 2.204 -6.668) 7.023 5.889 ( 0.000 5.663 0.372) 5.675 5.909 ( 0.000 5.561 -2.833) 6.241 6.084 ( 0.000 -0.485 0.090) 0.493 6.087 ( 0.000 -0.467 -0.143) 0.488 6.396 ( 0.000 -0.461 1.190) 1.276 6.417 ( 0.000 -0.721 -0.748) 1.038 6.461 ( 0.000 -1.602 0.999) 1.888 6.485 ( 0.000 -3.093 -1.292) 3.351 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 9.385 13.434 9.514) 18.949 0.753 ( 12.520 12.066 10.261) 20.190 0.927 ( 5.843 8.786 -12.634) 16.460 1.004 ( 8.973 6.093 -14.313) 17.958 1.141 ( -7.010 6.982 6.700) 11.949 1.312 ( -4.627 4.640 -6.441) 9.189 1.334 ( -5.425 7.381 4.020) 10.003 1.365 ( 1.233 9.335 3.229) 9.955 1.421 ( 8.997 16.859 8.989) 21.118 1.538 ( 0.632 3.617 6.159) 7.170 1.552 ( -2.300 5.631 1.131) 6.187 1.563 ( -1.312 5.590 1.254) 5.878 1.588 ( 1.727 8.554 0.330) 8.733 1.686 ( 0.973 10.083 -0.344) 10.136 1.701 ( 2.504 11.980 -1.702) 12.357 1.741 ( -0.693 8.468 1.369) 8.606 1.770 ( -2.141 9.112 -0.633) 9.381 1.791 ( 4.597 8.713 -7.415) 12.330 1.885 ( -0.906 6.738 1.295) 6.921 1.923 ( 1.158 3.994 0.855) 4.246 1.936 ( 0.606 7.108 -5.606) 9.072 1.952 ( 4.828 6.209 0.406) 7.876 2.027 ( 0.766 0.997 -3.737) 3.942 2.091 ( 3.920 4.332 -7.810) 9.754 2.188 ( 0.857 8.193 -0.533) 8.255 2.207 ( -1.403 7.721 -1.657) 8.021 2.307 ( 3.192 1.257 5.628) 6.591 2.391 ( 1.743 3.490 -3.342) 5.137 2.542 ( -10.477 4.057 2.976) 11.623 2.570 ( -1.117 -1.580 3.487) 3.988 2.592 ( -3.139 -0.935 -1.214) 3.493 2.638 ( -3.316 2.063 -2.601) 4.692 2.689 ( -2.759 1.126 2.170) 3.686 2.748 ( 1.369 0.150 0.770) 1.578 2.773 ( -4.851 3.304 1.283) 6.008 2.797 ( -3.503 -1.311 -2.662) 4.591 2.880 ( 3.718 -0.140 6.417) 7.418 2.947 ( -0.793 -0.481 -0.515) 1.061 2.973 ( -3.296 2.682 2.944) 5.170 3.029 ( -4.292 3.166 0.101) 5.335 3.075 ( -3.588 6.131 0.815) 7.150 3.183 ( -2.994 3.440 3.806) 5.940 3.292 ( 1.580 2.441 -4.505) 5.362 3.308 ( -1.135 -0.295 -3.844) 4.019 3.399 ( 3.585 -1.959 0.909) 4.185 3.407 ( 3.254 -2.993 0.303) 4.431 3.456 ( 1.475 -2.277 1.176) 2.957 3.469 ( 0.236 -2.449 0.448) 2.501 3.495 ( -0.914 -0.104 1.037) 1.386 3.506 ( 0.031 -1.340 0.726) 1.524 3.602 ( -2.531 -1.124 -1.317) 3.067 3.636 ( -2.402 0.778 -4.170) 4.875 3.724 ( 0.391 -1.052 1.256) 1.684 3.761 ( 1.544 -1.630 -2.238) 3.171 3.798 ( 3.181 1.321 1.986) 3.976 3.822 ( 1.227 -3.795 -0.253) 3.996 3.915 ( 3.131 -1.463 2.458) 4.241 3.939 ( 1.681 3.886 0.127) 4.236 3.988 ( 1.702 5.474 -1.837) 6.020 4.013 ( 1.399 -3.681 -3.593) 5.331 4.158 ( 0.397 3.504 2.076) 4.092 4.206 ( -1.180 -0.250 -2.308) 2.604 4.269 ( -1.387 -0.262 2.675) 3.024 4.302 ( 1.125 1.084 0.982) 1.845 4.324 ( -4.286 -0.736 1.473) 4.591 4.345 ( -0.768 1.054 -0.025) 1.304 4.411 ( -0.974 0.820 3.082) 3.335 4.468 ( -0.975 -1.912 -2.056) 2.972 4.518 ( 2.380 -1.932 0.903) 3.196 4.556 ( 1.309 -2.560 -1.367) 3.184 4.610 ( 0.419 -1.755 1.484) 2.336 4.628 ( -1.218 -1.822 0.268) 2.208 4.663 ( 0.771 3.284 1.671) 3.764 4.705 ( 1.330 3.520 -1.588) 4.084 4.729 ( -0.928 2.783 1.462) 3.278 4.770 ( -0.192 1.242 -1.557) 2.000 4.860 ( -0.152 1.540 1.346) 2.051 4.901 ( -1.329 0.706 -0.895) 1.751 4.911 ( -0.354 -1.105 -0.837) 1.431 4.935 ( -0.583 0.336 1.500) 1.644 4.945 ( 1.126 -0.083 -1.632) 1.984 4.954 ( 0.194 0.079 -0.156) 0.261 4.975 ( 0.225 0.332 -0.107) 0.416 4.982 ( 0.032 1.170 -1.203) 1.678 5.108 ( -3.061 0.264 1.558) 3.445 5.123 ( -1.457 -1.502 0.788) 2.236 5.139 ( -1.904 -0.181 -0.143) 1.918 5.144 ( -3.092 -0.996 -0.200) 3.254 5.150 ( -4.580 -1.852 -0.316) 4.950 5.173 ( -2.377 -0.200 -1.096) 2.625 5.189 ( -2.533 0.166 0.378) 2.566 5.209 ( -1.688 0.095 -0.855) 1.894 5.347 ( 1.715 1.902 1.621) 3.031 5.376 ( 0.394 1.812 -0.043) 1.854 5.401 ( 1.366 -1.658 1.412) 2.571 5.431 ( 0.936 0.776 -0.920) 1.525 5.481 ( 5.042 -0.284 2.495) 5.633 5.540 ( 1.114 -0.317 -2.221) 2.504 5.798 ( 1.770 -4.699 -0.604) 5.058 5.812 ( 0.695 0.223 -2.148) 2.268 5.898 ( 1.535 2.724 1.881) 3.649 5.950 ( 0.592 1.937 -3.619) 4.148 6.129 ( 3.175 -0.536 0.583) 3.272 6.145 ( 3.867 -0.683 -1.090) 4.075 6.366 ( -0.866 -1.423 1.349) 2.143 6.398 ( -1.255 -1.571 -1.661) 2.609 6.444 ( -1.527 -1.557 1.522) 2.660 6.474 ( -1.467 -2.747 -1.287) 3.370 ======================= Grid point 72 (27/42) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -9.374 9.475 6.823) 14.973 0.891 ( 9.374 9.475 6.823) 14.973 1.065 ( -13.521 7.641 6.108) 16.689 1.065 ( 13.521 7.641 6.108) 16.689 1.127 ( -6.046 5.819 -10.359) 13.331 1.127 ( 6.046 5.819 -10.359) 13.331 1.249 ( -9.212 7.064 -9.755) 15.163 1.249 ( 9.212 7.064 -9.755) 15.163 1.505 ( -1.707 3.638 3.333) 5.221 1.505 ( 1.707 3.638 3.333) 5.221 1.605 ( -2.540 6.004 4.028) 7.664 1.605 ( 2.540 6.004 4.028) 7.664 1.701 ( -0.970 9.507 0.874) 9.596 1.701 ( 0.970 9.507 0.874) 9.596 1.732 ( -2.665 9.673 0.505) 10.047 1.732 ( 2.665 9.673 0.505) 10.047 1.835 ( -1.389 5.584 -0.659) 5.792 1.835 ( 1.389 5.584 -0.659) 5.792 1.880 ( -6.071 6.645 6.968) 11.383 1.880 ( 6.071 6.645 6.968) 11.383 1.993 ( -2.793 6.133 -2.494) 7.186 1.993 ( 2.793 6.133 -2.494) 7.186 2.071 ( -7.672 7.277 3.008) 10.994 2.071 ( 7.672 7.277 3.008) 10.994 2.207 ( -1.066 12.258 -5.447) 13.456 2.207 ( 1.066 12.258 -5.447) 13.456 2.332 ( -8.227 8.254 -6.397) 13.294 2.332 ( 8.227 8.254 -6.397) 13.294 2.452 ( -4.826 1.849 3.120) 6.037 2.452 ( 4.826 1.849 3.120) 6.037 2.562 ( -6.923 -1.722 -1.887) 7.379 2.562 ( 6.923 -1.722 -1.887) 7.379 2.685 ( -1.385 -3.241 -3.110) 4.700 2.685 ( 1.385 -3.241 -3.110) 4.700 2.812 ( -1.882 -0.954 1.499) 2.588 2.812 ( 1.882 -0.954 1.499) 2.588 2.930 ( -2.644 1.811 1.190) 3.419 2.930 ( 2.644 1.811 1.190) 3.419 2.947 ( -2.415 3.580 0.946) 4.420 2.947 ( 2.415 3.580 0.946) 4.420 3.097 ( -4.610 4.444 7.621) 9.954 3.097 ( 4.610 4.444 7.621) 9.954 3.299 ( -0.057 -0.188 -5.222) 5.226 3.299 ( 0.057 -0.188 -5.222) 5.226 3.446 ( -1.710 -1.276 2.593) 3.358 3.446 ( 1.710 -1.276 2.593) 3.358 3.471 ( -1.717 -1.788 0.154) 2.483 3.471 ( 1.717 -1.788 0.154) 2.483 3.486 ( -0.975 -1.408 3.826) 4.192 3.486 ( 0.975 -1.408 3.826) 4.192 3.590 ( -1.475 -3.392 -5.186) 6.370 3.590 ( 1.475 -3.392 -5.186) 6.370 3.736 ( -1.439 -1.243 -1.458) 2.396 3.736 ( 1.439 -1.243 -1.458) 2.396 3.854 ( -0.527 -1.789 0.233) 1.880 3.854 ( 0.527 -1.789 0.233) 1.880 3.971 ( -1.268 0.579 -0.413) 1.454 3.971 ( 1.268 0.579 -0.413) 1.454 4.004 ( -1.779 2.043 -1.911) 3.316 4.004 ( 1.779 2.043 -1.911) 3.316 4.205 ( -3.915 3.452 2.477) 5.777 4.205 ( 3.915 3.452 2.477) 5.777 4.227 ( -3.210 -1.436 0.827) 3.612 4.227 ( 3.210 -1.436 0.827) 3.612 4.332 ( -1.172 1.382 0.162) 1.820 4.332 ( 1.172 1.382 0.162) 1.820 4.425 ( -2.379 1.009 -0.522) 2.637 4.425 ( 2.379 1.009 -0.522) 2.637 4.578 ( -2.480 -2.419 -0.245) 3.473 4.578 ( 2.480 -2.419 -0.245) 3.473 4.597 ( -1.352 -1.643 -0.249) 2.142 4.597 ( 1.352 -1.643 -0.249) 2.142 4.692 ( -1.667 3.736 2.399) 4.743 4.692 ( 1.667 3.736 2.399) 4.743 4.741 ( -1.417 5.316 -1.090) 5.608 4.741 ( 1.417 5.316 -1.090) 5.608 4.867 ( -0.489 -1.274 -0.554) 1.473 4.867 ( 0.489 -1.274 -0.554) 1.473 4.934 ( -0.495 0.768 -0.294) 0.960 4.934 ( 0.495 0.768 -0.294) 0.960 4.959 ( -1.139 0.038 -0.207) 1.158 4.959 ( 1.139 0.038 -0.207) 1.158 4.997 ( -0.605 2.012 -0.647) 2.198 4.997 ( 0.605 2.012 -0.647) 2.198 5.057 ( -0.804 -2.522 1.710) 3.152 5.057 ( 0.804 -2.522 1.710) 3.152 5.099 ( -1.004 -2.264 -0.175) 2.483 5.099 ( 1.004 -2.264 -0.175) 2.483 5.140 ( -0.633 0.284 -0.214) 0.726 5.140 ( 0.633 0.284 -0.214) 0.726 5.188 ( -0.753 -0.135 -0.973) 1.238 5.188 ( 0.753 -0.135 -0.973) 1.238 5.366 ( -0.417 3.212 1.688) 3.652 5.366 ( 0.417 3.212 1.688) 3.652 5.431 ( -0.419 -3.361 -0.110) 3.389 5.431 ( 0.419 -3.361 -0.110) 3.389 5.554 ( -1.435 -0.497 -0.780) 1.708 5.554 ( 1.435 -0.497 -0.780) 1.708 5.814 ( -0.320 -0.825 -0.631) 1.087 5.814 ( 0.320 -0.825 -0.631) 1.087 5.935 ( -1.644 1.294 0.597) 2.175 5.935 ( 1.644 1.294 0.597) 2.175 6.174 ( -0.862 -0.659 -0.628) 1.253 6.174 ( 0.862 -0.659 -0.628) 1.253 6.380 ( -1.521 -2.704 0.992) 3.257 6.380 ( 1.521 -2.704 0.992) 3.257 6.432 ( -1.708 -1.867 -1.077) 2.750 6.432 ( 1.708 -1.867 -1.077) 2.750 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.000 20.900 2.324) 21.029 0.992 ( 0.000 18.831 4.330) 19.322 1.102 ( 0.000 14.386 -9.957) 17.496 1.149 ( 0.000 16.226 -8.535) 18.334 1.424 ( 0.000 10.641 5.632) 12.039 1.459 ( 0.000 9.929 3.768) 10.620 1.484 ( 0.000 8.104 0.330) 8.111 1.548 ( 0.000 7.767 -6.262) 9.977 1.633 ( 0.000 4.743 6.604) 8.131 1.682 ( 0.000 6.217 7.792) 9.968 1.767 ( 0.000 3.964 4.212) 5.784 1.788 ( 0.000 7.874 -0.625) 7.899 1.791 ( 0.000 3.179 0.721) 3.259 1.841 ( 0.000 1.699 -2.386) 2.929 1.855 ( 0.000 6.081 -3.078) 6.816 1.881 ( 0.000 20.311 5.342) 21.001 1.994 ( 0.000 10.665 0.954) 10.707 1.995 ( 0.000 11.214 -2.316) 11.451 2.034 ( 0.000 10.944 -2.399) 11.204 2.062 ( 0.000 12.758 -0.506) 12.768 2.119 ( 0.000 12.965 -2.046) 13.125 2.136 ( 0.000 11.531 0.790) 11.558 2.158 ( 0.000 9.285 -0.585) 9.304 2.236 ( 0.000 13.930 -3.610) 14.390 2.334 ( 0.000 4.747 2.982) 5.606 2.368 ( 0.000 18.095 -7.978) 19.775 2.385 ( 0.000 6.499 -1.278) 6.623 2.432 ( 0.000 1.366 -2.017) 2.436 2.504 ( 0.000 -0.350 2.119) 2.148 2.568 ( 0.000 -0.635 -1.945) 2.046 2.626 ( 0.000 2.614 2.719) 3.772 2.658 ( 0.000 -1.839 0.265) 1.858 2.741 ( 0.000 -0.532 0.574) 0.782 2.758 ( 0.000 -0.471 -0.051) 0.474 2.859 ( 0.000 2.060 0.476) 2.114 2.870 ( 0.000 1.112 -0.074) 1.114 2.910 ( 0.000 -2.561 2.221) 3.390 2.953 ( 0.000 4.860 0.691) 4.909 3.189 ( 0.000 6.369 2.697) 6.917 3.207 ( 0.000 0.290 1.737) 1.761 3.256 ( 0.000 4.025 0.577) 4.066 3.273 ( 0.000 5.573 0.913) 5.648 3.292 ( 0.000 1.040 -1.116) 1.526 3.311 ( 0.000 2.964 -0.080) 2.966 3.359 ( 0.000 0.171 0.100) 0.198 3.382 ( 0.000 -0.778 -1.311) 1.524 3.399 ( 0.000 -0.289 1.864) 1.886 3.415 ( 0.000 5.525 -4.736) 7.278 3.468 ( 0.000 -1.826 2.008) 2.715 3.497 ( 0.000 -3.276 -0.718) 3.353 3.596 ( 0.000 -5.395 -0.122) 5.396 3.607 ( 0.000 -5.982 -0.144) 5.984 3.697 ( 0.000 -4.611 0.877) 4.694 3.730 ( 0.000 -6.080 -2.467) 6.561 3.743 ( 0.000 6.373 0.667) 6.408 3.784 ( 0.000 3.491 -2.401) 4.237 3.930 ( 0.000 7.440 4.547) 8.719 3.965 ( 0.000 2.809 1.345) 3.114 4.039 ( 0.000 2.568 1.437) 2.942 4.093 ( 0.000 4.219 -1.723) 4.557 4.144 ( 0.000 -2.401 -1.901) 3.062 4.159 ( 0.000 0.461 -1.775) 1.834 4.224 ( 0.000 -3.530 2.695) 4.441 4.290 ( 0.000 -3.369 -3.093) 4.573 4.402 ( 0.000 -0.277 0.264) 0.383 4.404 ( 0.000 1.654 2.326) 2.854 4.443 ( 0.000 2.937 0.010) 2.937 4.449 ( 0.000 0.488 -0.575) 0.754 4.467 ( 0.000 -0.687 0.079) 0.691 4.488 ( 0.000 -0.313 -0.079) 0.323 4.619 ( 0.000 0.341 1.688) 1.722 4.620 ( 0.000 1.160 1.273) 1.722 4.681 ( 0.000 -0.682 0.702) 0.978 4.712 ( 0.000 0.880 -1.679) 1.896 4.751 ( 0.000 1.614 0.449) 1.675 4.760 ( 0.000 2.204 -0.195) 2.213 4.845 ( 0.000 -3.151 -0.490) 3.189 4.855 ( 0.000 -2.832 0.044) 2.832 4.903 ( 0.000 -3.116 -1.354) 3.398 4.917 ( 0.000 -0.107 -1.418) 1.422 4.969 ( 0.000 0.048 0.460) 0.462 4.978 ( 0.000 0.496 -0.183) 0.529 4.995 ( 0.000 1.126 0.129) 1.133 5.000 ( 0.000 1.247 -0.490) 1.339 5.103 ( 0.000 -1.192 0.656) 1.360 5.109 ( 0.000 -4.586 0.727) 4.643 5.113 ( 0.000 -1.970 -0.264) 1.988 5.120 ( 0.000 -2.741 -0.334) 2.762 5.162 ( 0.000 -1.046 1.560) 1.879 5.202 ( 0.000 -1.794 -2.138) 2.791 5.237 ( 0.000 -4.930 1.104) 5.052 5.264 ( 0.000 -0.125 -1.502) 1.508 5.337 ( 0.000 0.928 0.531) 1.069 5.348 ( 0.000 0.574 -0.477) 0.747 5.397 ( 0.000 0.999 1.892) 2.139 5.417 ( 0.000 5.484 0.188) 5.487 5.486 ( 0.000 -3.513 0.082) 3.514 5.502 ( 0.000 -4.139 -1.558) 4.423 5.645 ( 0.000 1.535 9.102) 9.230 5.845 ( 0.000 1.929 -9.830) 10.017 5.999 ( 0.000 3.638 0.289) 3.649 6.003 ( 0.000 4.972 -0.128) 4.974 6.072 ( 0.000 -0.628 0.098) 0.636 6.075 ( 0.000 -0.621 -0.157) 0.641 6.385 ( 0.000 -0.540 -0.063) 0.543 6.392 ( 0.000 -1.911 -0.737) 2.048 6.421 ( 0.000 -2.320 0.489) 2.371 6.427 ( 0.000 -1.503 -0.164) 1.512 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 5.570 17.918 2.898) 18.986 1.066 ( 6.464 16.896 3.519) 18.430 1.159 ( 5.236 13.593 -7.991) 16.615 1.216 ( 5.296 14.191 -7.121) 16.737 1.342 ( -5.144 11.769 3.305) 13.262 1.435 ( -6.033 7.319 -4.748) 10.607 1.494 ( -5.081 8.981 1.785) 10.472 1.522 ( 2.410 8.933 0.404) 9.261 1.619 ( -0.588 6.821 5.660) 8.883 1.659 ( -4.275 5.052 1.982) 6.908 1.683 ( -4.459 5.938 1.425) 7.561 1.724 ( -0.211 5.519 3.636) 6.613 1.794 ( 0.358 7.146 3.146) 7.816 1.880 ( -1.128 5.421 -0.304) 5.546 1.888 ( 0.679 2.063 2.714) 3.476 1.915 ( 2.734 7.982 -6.804) 10.839 1.967 ( 0.250 11.287 0.189) 11.291 1.998 ( 5.000 9.053 -0.465) 10.352 2.069 ( -0.580 12.067 -0.006) 12.081 2.087 ( 0.149 12.257 -1.637) 12.366 2.125 ( 1.763 14.941 2.470) 15.246 2.178 ( 2.436 12.824 1.813) 13.179 2.199 ( 2.465 11.895 -1.215) 12.208 2.279 ( 5.503 10.142 -2.876) 11.892 2.339 ( -0.784 2.864 4.225) 5.164 2.392 ( 1.328 5.733 -1.696) 6.124 2.417 ( 1.074 9.784 -2.097) 10.064 2.453 ( 6.181 13.519 -7.138) 16.490 2.541 ( 0.401 -1.007 1.338) 1.722 2.577 ( -0.334 -0.106 -1.314) 1.360 2.599 ( -0.752 4.096 2.130) 4.677 2.672 ( 0.618 1.948 -4.329) 4.787 2.725 ( 1.263 -1.001 3.497) 3.851 2.784 ( 0.972 -0.216 -2.160) 2.379 2.805 ( -6.094 5.973 3.699) 9.300 2.876 ( -1.700 4.599 -2.586) 5.544 2.903 ( -0.143 -1.127 3.396) 3.581 2.956 ( 0.074 3.332 0.088) 3.334 3.057 ( -7.527 7.078 0.986) 10.379 3.115 ( -5.927 6.966 -3.908) 9.946 3.203 ( -1.282 5.373 4.505) 7.128 3.262 ( -2.169 2.345 1.841) 3.686 3.321 ( -2.011 1.518 -0.918) 2.682 3.341 ( -0.601 -1.207 0.157) 1.358 3.353 ( 0.719 -2.878 0.851) 3.086 3.365 ( 2.142 0.253 -0.836) 2.313 3.389 ( 0.333 -3.192 1.394) 3.499 3.429 ( 0.568 1.481 -1.098) 1.930 3.465 ( -1.512 -1.357 1.359) 2.444 3.477 ( -0.876 -1.761 -0.670) 2.078 3.553 ( -2.884 -3.422 0.488) 4.502 3.577 ( -2.765 -3.750 -0.666) 4.706 3.698 ( 0.899 -3.551 1.028) 3.805 3.739 ( 0.152 -1.995 -2.988) 3.596 3.774 ( 1.653 1.179 0.224) 2.043 3.808 ( 0.924 -0.878 -2.327) 2.653 3.946 ( 2.271 4.677 3.858) 6.474 3.995 ( 1.650 3.027 -0.107) 3.449 4.060 ( 1.261 2.852 0.190) 3.124 4.088 ( -0.202 2.094 -2.317) 3.130 4.137 ( 0.842 -1.434 2.437) 2.951 4.189 ( 0.133 0.210 -1.991) 2.006 4.218 ( -0.420 -2.042 1.963) 2.864 4.280 ( -1.790 -3.447 -2.475) 4.605 4.365 ( -0.557 1.310 0.966) 1.721 4.387 ( 0.442 2.288 -0.628) 2.413 4.455 ( 1.493 0.116 0.835) 1.714 4.462 ( 0.912 2.858 0.799) 3.104 4.498 ( 1.737 -2.043 0.406) 2.712 4.531 ( 1.500 -0.056 -0.974) 1.789 4.573 ( -2.999 0.011 0.881) 3.125 4.595 ( -2.236 -0.761 -0.948) 2.546 4.709 ( 2.289 1.441 1.723) 3.207 4.748 ( 2.258 1.624 -0.662) 2.859 4.773 ( 1.434 1.587 -1.228) 2.467 4.777 ( 1.505 1.362 -1.045) 2.283 4.861 ( 1.214 -2.803 0.747) 3.144 4.878 ( 2.149 -2.912 1.190) 3.810 4.905 ( -0.529 -1.965 -0.332) 2.062 4.926 ( -2.359 0.181 1.773) 2.956 4.937 ( 1.389 0.072 -1.591) 2.113 4.967 ( -1.199 -0.361 -1.391) 1.872 4.992 ( 0.186 0.997 0.530) 1.144 4.997 ( 0.722 1.613 0.106) 1.770 5.058 ( -3.048 -3.790 0.768) 4.924 5.071 ( -3.131 -4.047 -0.235) 5.122 5.109 ( -3.606 -0.488 0.686) 3.703 5.126 ( -1.028 -0.158 -0.716) 1.263 5.160 ( 0.262 1.683 -0.534) 1.785 5.164 ( -0.497 -0.379 -0.886) 1.084 5.209 ( -2.404 -0.194 1.065) 2.637 5.237 ( -3.042 1.842 -1.006) 3.696 5.299 ( 1.497 -5.104 1.526) 5.534 5.341 ( 0.791 -4.348 -2.193) 4.934 5.389 ( -0.510 0.627 1.288) 1.520 5.413 ( -2.056 0.747 -1.191) 2.490 5.545 ( 3.156 2.659 3.148) 5.190 5.583 ( 3.942 3.943 -0.548) 5.602 5.673 ( 3.539 -4.799 5.642) 8.209 5.822 ( -1.645 0.462 -7.793) 7.978 5.987 ( 0.049 4.515 1.205) 4.674 6.008 ( -0.092 3.266 -0.993) 3.415 6.114 ( 2.861 -0.868 0.513) 3.033 6.128 ( 3.394 -0.952 -0.757) 3.606 6.342 ( -2.661 -0.661 0.687) 2.826 6.359 ( -2.469 -2.092 -0.969) 3.378 6.410 ( -0.989 -1.517 0.659) 1.927 6.421 ( -0.969 -1.929 -0.444) 2.204 ======================= Grid point 77 (30/42) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -6.682 14.891 2.735) 16.549 1.154 ( 6.682 14.891 2.735) 16.549 1.239 ( -5.928 10.050 -1.275) 11.738 1.239 ( 5.928 10.050 -1.275) 11.738 1.327 ( -6.435 12.259 -0.113) 13.845 1.327 ( 6.435 12.259 -0.113) 13.845 1.429 ( -8.709 10.257 -7.212) 15.267 1.429 ( 8.709 10.257 -7.212) 15.267 1.608 ( -0.405 5.900 0.940) 5.988 1.608 ( 0.405 5.900 0.940) 5.988 1.717 ( -3.947 5.922 6.691) 9.768 1.717 ( 3.947 5.922 6.691) 9.768 1.820 ( -3.366 5.778 2.523) 7.147 1.820 ( 3.366 5.778 2.523) 7.147 1.911 ( -0.462 4.266 -0.481) 4.318 1.911 ( 0.462 4.266 -0.481) 4.318 2.027 ( -2.255 8.611 -3.301) 9.494 2.027 ( 2.255 8.611 -3.301) 9.494 2.074 ( -1.782 9.817 -1.490) 10.088 2.074 ( 1.782 9.817 -1.490) 10.088 2.166 ( -1.281 12.861 0.594) 12.938 2.166 ( 1.281 12.861 0.594) 12.938 2.294 ( -2.992 8.511 2.645) 9.402 2.294 ( 2.992 8.511 2.645) 9.402 2.415 ( -4.196 3.157 0.968) 5.339 2.415 ( 4.196 3.157 0.968) 5.339 2.465 ( -3.704 4.113 -2.997) 6.295 2.465 ( 3.704 4.113 -2.997) 6.295 2.549 ( -6.834 12.163 2.726) 14.215 2.549 ( 6.834 12.163 2.726) 14.215 2.642 ( -4.780 9.142 -0.996) 10.364 2.642 ( 4.780 9.142 -0.996) 10.364 2.735 ( -4.208 7.532 -3.456) 9.294 2.735 ( 4.208 7.532 -3.456) 9.294 2.782 ( -3.702 1.508 -1.449) 4.252 2.782 ( 3.702 1.508 -1.449) 4.252 2.940 ( -2.411 0.222 1.839) 3.041 2.940 ( 2.411 0.222 1.839) 3.041 3.017 ( -3.123 3.994 -2.122) 5.496 3.017 ( 3.123 3.994 -2.122) 5.496 3.214 ( -2.249 4.465 4.189) 6.523 3.214 ( 2.249 4.465 4.189) 6.523 3.306 ( -1.210 0.675 -2.493) 2.852 3.306 ( 1.210 0.675 -2.493) 2.852 3.379 ( -1.113 -4.881 1.084) 5.122 3.379 ( 1.113 -4.881 1.084) 5.122 3.421 ( -0.931 -4.139 2.977) 5.182 3.421 ( 0.931 -4.139 2.977) 5.182 3.454 ( -2.016 0.426 1.257) 2.414 3.454 ( 2.016 0.426 1.257) 2.414 3.525 ( -1.302 -1.791 -1.733) 2.812 3.525 ( 1.302 -1.791 -1.733) 2.812 3.729 ( -1.344 0.518 -0.708) 1.605 3.729 ( 1.344 0.518 -0.708) 1.605 3.799 ( -1.104 -3.741 -2.209) 4.483 3.799 ( 1.104 -3.741 -2.209) 4.483 3.998 ( -1.697 3.000 1.656) 3.824 3.998 ( 1.697 3.000 1.656) 3.824 4.083 ( -0.697 1.637 -1.196) 2.144 4.083 ( 0.697 1.637 -1.196) 2.144 4.163 ( -1.525 -1.582 2.711) 3.490 4.163 ( 1.525 -1.582 2.711) 3.490 4.229 ( -1.970 -1.116 -1.962) 2.996 4.229 ( 1.970 -1.116 -1.962) 2.996 4.393 ( -1.071 3.576 -0.029) 3.733 4.393 ( 1.071 3.576 -0.029) 3.733 4.485 ( -1.397 2.741 0.271) 3.089 4.485 ( 1.397 2.741 0.271) 3.089 4.508 ( -0.580 -3.384 1.677) 3.821 4.508 ( 0.580 -3.384 1.677) 3.821 4.560 ( -1.291 -1.776 -2.744) 3.514 4.560 ( 1.291 -1.776 -2.744) 3.514 4.757 ( -1.638 2.929 1.231) 3.575 4.757 ( 1.638 2.929 1.231) 3.575 4.795 ( -0.067 0.359 -1.997) 2.030 4.795 ( 0.067 0.359 -1.997) 2.030 4.871 ( -0.109 0.606 1.767) 1.871 4.871 ( 0.109 0.606 1.767) 1.871 4.929 ( -1.259 -3.356 1.154) 3.766 4.929 ( 1.259 -3.356 1.154) 3.766 4.958 ( -1.173 0.175 -0.685) 1.370 4.958 ( 1.173 0.175 -0.685) 1.370 4.992 ( -2.529 -1.215 1.649) 3.254 4.992 ( 2.529 -1.215 1.649) 3.254 5.030 ( -0.863 -2.379 0.416) 2.565 5.030 ( 0.863 -2.379 0.416) 2.565 5.055 ( -3.769 2.249 -3.086) 5.365 5.055 ( 3.769 2.249 -3.086) 5.365 5.173 ( -0.956 1.191 0.520) 1.614 5.173 ( 0.956 1.191 0.520) 1.614 5.198 ( -1.303 0.596 -0.160) 1.442 5.198 ( 1.303 0.596 -0.160) 1.442 5.338 ( -1.467 -4.249 -0.603) 4.536 5.338 ( 1.467 -4.249 -0.603) 4.536 5.384 ( -0.450 -0.547 0.212) 0.739 5.384 ( 0.450 -0.547 0.212) 0.739 5.591 ( -1.373 2.916 2.457) 4.053 5.591 ( 1.373 2.916 2.457) 4.053 5.772 ( -3.856 -1.965 -2.552) 5.024 5.772 ( 3.856 -1.965 -2.552) 5.024 5.999 ( -0.846 3.955 0.653) 4.097 5.999 ( 0.846 3.955 0.653) 4.097 6.157 ( -0.756 -1.046 -0.368) 1.342 6.157 ( 0.756 -1.046 -0.368) 1.342 6.321 ( -0.785 -2.278 0.123) 2.412 6.321 ( 0.785 -2.278 0.123) 2.412 6.399 ( -0.520 -1.331 -0.146) 1.437 6.399 ( 0.520 -1.331 -0.146) 1.437 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 0.000 15.977 0.713) 15.993 1.367 ( 0.000 18.584 -1.756) 18.666 1.437 ( 0.000 16.760 -1.561) 16.833 1.477 ( 0.000 14.966 -4.260) 15.560 1.626 ( 0.000 5.740 0.410) 5.754 1.634 ( 0.000 8.156 -0.701) 8.186 1.659 ( 0.000 8.653 2.749) 9.079 1.689 ( 0.000 5.296 -0.321) 5.306 1.770 ( 0.000 8.311 4.540) 9.470 1.804 ( 0.000 6.056 4.756) 7.700 1.864 ( 0.000 4.795 -0.447) 4.816 1.865 ( 0.000 2.182 -1.004) 2.402 1.880 ( 0.000 5.420 3.567) 6.488 1.897 ( 0.000 8.202 1.903) 8.420 2.013 ( 0.000 8.613 -2.389) 8.938 2.105 ( 0.000 3.578 -6.887) 7.761 2.120 ( 0.000 4.572 3.944) 6.038 2.207 ( 0.000 6.742 -2.512) 7.195 2.226 ( 0.000 4.005 -1.636) 4.326 2.232 ( 0.000 10.230 -1.421) 10.328 2.269 ( 0.000 1.027 -2.237) 2.462 2.311 ( 0.000 6.994 -1.010) 7.066 2.393 ( 0.000 4.115 3.186) 5.204 2.416 ( 0.000 -0.761 0.534) 0.930 2.427 ( 0.000 4.593 -0.869) 4.674 2.457 ( 0.000 6.323 -2.577) 6.828 2.514 ( 0.000 1.411 2.306) 2.703 2.547 ( 0.000 0.682 0.412) 0.797 2.577 ( 0.000 5.347 3.978) 6.665 2.656 ( 0.000 5.415 -2.827) 6.109 2.722 ( 0.000 2.477 1.123) 2.720 2.730 ( 0.000 -2.192 -1.267) 2.532 2.814 ( 0.000 15.533 2.268) 15.698 2.850 ( 0.000 2.987 -0.880) 3.114 2.863 ( 0.000 2.456 1.456) 2.855 2.899 ( 0.000 11.090 -2.283) 11.323 2.916 ( 0.000 1.176 5.448) 5.574 3.048 ( 0.000 4.279 -6.311) 7.625 3.156 ( 0.000 -2.906 0.632) 2.974 3.187 ( 0.000 -1.017 -2.562) 2.756 3.282 ( 0.000 -6.546 2.820) 7.128 3.306 ( 0.000 -2.570 2.840) 3.830 3.306 ( 0.000 -3.705 0.547) 3.746 3.327 ( 0.000 2.185 1.497) 2.649 3.378 ( 0.000 3.905 -3.131) 5.005 3.387 ( 0.000 -0.820 0.564) 0.995 3.415 ( 0.000 -1.543 -1.598) 2.222 3.473 ( 0.000 6.324 2.478) 6.792 3.484 ( 0.000 -0.511 -1.007) 1.129 3.502 ( 0.000 -0.555 -2.132) 2.203 3.596 ( 0.000 7.893 2.531) 8.289 3.612 ( 0.000 -2.714 1.059) 2.913 3.630 ( 0.000 0.417 -1.170) 1.242 3.663 ( 0.000 10.975 -3.592) 11.548 3.859 ( 0.000 1.360 1.681) 2.162 3.862 ( 0.000 3.922 1.122) 4.079 3.959 ( 0.000 -3.493 -0.432) 3.520 3.968 ( 0.000 1.648 -1.330) 2.117 4.078 ( 0.000 1.550 3.302) 3.648 4.093 ( 0.000 -3.779 3.472) 5.132 4.165 ( 0.000 -0.214 -4.099) 4.104 4.171 ( 0.000 -5.029 -3.545) 6.153 4.206 ( 0.000 5.916 4.176) 7.241 4.280 ( 0.000 6.263 -1.982) 6.569 4.348 ( 0.000 -4.483 1.758) 4.815 4.379 ( 0.000 -2.403 -1.977) 3.111 4.473 ( 0.000 2.161 0.921) 2.349 4.487 ( 0.000 0.930 0.609) 1.112 4.519 ( 0.000 3.556 -0.478) 3.588 4.521 ( 0.000 3.501 -1.415) 3.776 4.636 ( 0.000 0.750 0.798) 1.095 4.637 ( 0.000 0.258 0.462) 0.529 4.673 ( 0.000 1.184 2.581) 2.840 4.724 ( 0.000 -1.236 -1.687) 2.092 4.764 ( 0.000 -4.550 -0.506) 4.578 4.773 ( 0.000 -1.300 -2.283) 2.627 4.821 ( 0.000 -2.625 3.286) 4.206 4.846 ( 0.000 5.111 -0.628) 5.149 4.846 ( 0.000 3.873 -0.552) 3.913 4.896 ( 0.000 -6.537 -2.597) 7.034 4.910 ( 0.000 -1.464 1.095) 1.828 4.954 ( 0.000 -3.515 -2.020) 4.054 5.006 ( 0.000 -0.095 0.828) 0.833 5.021 ( 0.000 -0.888 -0.424) 0.984 5.033 ( 0.000 -0.623 0.355) 0.717 5.043 ( 0.000 0.073 -0.738) 0.742 5.098 ( 0.000 1.062 2.114) 2.366 5.131 ( 0.000 -1.888 3.570) 4.039 5.134 ( 0.000 1.701 -1.169) 2.063 5.194 ( 0.000 0.798 -0.604) 1.001 5.196 ( 0.000 1.047 0.074) 1.050 5.232 ( 0.000 -2.604 -6.116) 6.648 5.346 ( 0.000 0.113 5.227) 5.229 5.368 ( 0.000 1.551 0.538) 1.641 5.381 ( 0.000 1.254 -0.612) 1.396 5.443 ( 0.000 -0.459 -4.021) 4.048 5.507 ( 0.000 2.332 3.061) 3.848 5.529 ( 0.000 4.129 -0.033) 4.129 5.689 ( 0.000 0.968 6.998) 7.065 5.839 ( 0.000 -2.348 -6.938) 7.324 6.060 ( 0.000 -0.555 0.024) 0.555 6.062 ( 0.000 -0.600 -0.148) 0.618 6.065 ( 0.000 2.563 1.250) 2.852 6.083 ( 0.000 2.684 -0.578) 2.746 6.353 ( 0.000 -1.239 0.809) 1.480 6.376 ( 0.000 -0.297 -1.367) 1.399 6.395 ( 0.000 -0.715 0.420) 0.830 6.403 ( 0.000 -0.886 -0.313) 0.939 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 1.906 15.352 0.878) 15.495 1.400 ( 2.651 15.106 -2.875) 15.604 1.474 ( 3.286 16.081 0.280) 16.416 1.520 ( 2.659 14.032 -3.359) 14.671 1.570 ( -4.576 9.263 0.688) 10.354 1.594 ( -2.581 8.671 -1.546) 9.178 1.669 ( -0.903 7.271 2.174) 7.643 1.686 ( 0.090 7.135 0.318) 7.143 1.751 ( -2.088 5.480 3.436) 6.797 1.793 ( -3.768 7.210 -1.819) 8.336 1.831 ( 0.374 5.912 5.369) 7.995 1.846 ( -0.037 9.559 1.721) 9.713 1.915 ( 2.340 4.303 4.745) 6.820 1.963 ( 0.951 5.125 1.382) 5.393 1.992 ( -0.640 7.293 -2.335) 7.684 1.999 ( 1.068 3.992 -1.791) 4.504 2.098 ( -4.095 5.911 -3.628) 8.054 2.162 ( -0.679 2.738 -9.820) 10.217 2.243 ( -0.784 5.796 1.357) 6.004 2.272 ( -1.276 2.178 -0.336) 2.546 2.298 ( 0.031 6.250 2.404) 6.697 2.348 ( -0.353 4.676 -1.348) 4.879 2.386 ( 4.441 4.002 3.852) 7.112 2.420 ( -0.010 4.572 1.373) 4.773 2.426 ( -1.558 1.786 -0.506) 2.423 2.464 ( 3.707 5.357 -3.198) 7.257 2.561 ( 1.360 1.039 1.337) 2.172 2.593 ( 1.028 1.569 -1.441) 2.365 2.627 ( 4.424 6.756 1.169) 8.159 2.649 ( 1.065 3.908 0.881) 4.145 2.699 ( 1.535 0.552 0.915) 1.870 2.762 ( -0.362 -0.832 -3.337) 3.458 2.836 ( 1.886 8.707 1.010) 8.966 2.857 ( 0.774 1.336 -0.792) 1.735 2.881 ( 1.662 6.839 2.769) 7.563 2.928 ( 1.416 4.292 2.212) 5.031 2.934 ( 3.080 9.196 1.661) 9.840 3.055 ( 1.049 5.088 -4.990) 7.204 3.153 ( 0.258 -0.290 2.971) 2.997 3.211 ( 0.638 1.662 -2.124) 2.772 3.242 ( -2.555 -3.901 1.067) 4.783 3.269 ( -2.863 -3.453 -0.540) 4.518 3.286 ( -2.724 -2.370 1.510) 3.914 3.309 ( -2.947 1.224 -1.333) 3.459 3.331 ( -2.492 4.686 -0.264) 5.314 3.361 ( -0.784 2.625 -2.608) 3.783 3.407 ( -0.791 0.207 3.510) 3.604 3.457 ( -2.380 -0.686 -1.089) 2.706 3.488 ( 1.406 2.979 1.726) 3.719 3.528 ( 0.746 2.333 -1.800) 3.039 3.563 ( -2.362 9.243 2.360) 9.828 3.605 ( -2.850 7.313 -2.113) 8.129 3.646 ( 2.240 -0.655 -0.800) 2.468 3.655 ( 2.299 -1.655 -1.319) 3.125 3.806 ( -3.522 1.304 2.298) 4.403 3.844 ( -3.287 2.365 -0.597) 4.093 3.967 ( 1.414 -2.104 1.204) 2.806 3.986 ( 1.557 -1.737 0.038) 2.333 4.048 ( -1.249 -2.539 1.677) 3.289 4.095 ( -2.426 -1.292 -0.968) 2.914 4.156 ( 2.073 -2.203 0.806) 3.130 4.203 ( 0.749 4.309 2.588) 5.082 4.211 ( -0.768 -0.273 -1.389) 1.611 4.283 ( -0.780 3.166 -3.977) 5.143 4.348 ( 1.120 -2.403 0.235) 2.661 4.358 ( 0.713 -2.459 -0.733) 2.663 4.462 ( -0.729 0.099 1.195) 1.403 4.498 ( -0.765 1.235 -1.671) 2.214 4.517 ( 0.820 1.228 1.529) 2.126 4.535 ( 0.696 3.792 -0.427) 3.879 4.600 ( -2.471 1.824 0.903) 3.201 4.616 ( -1.792 1.586 -0.642) 2.477 4.728 ( 2.647 -0.922 0.490) 2.845 4.752 ( 2.065 -0.982 -1.351) 2.656 4.777 ( 2.559 -3.734 1.360) 4.727 4.798 ( 0.595 -3.551 0.641) 3.657 4.809 ( 0.874 -1.122 1.065) 1.777 4.853 ( -0.266 2.704 -0.839) 2.843 4.864 ( 0.568 1.810 0.326) 1.925 4.875 ( -1.034 -4.220 -0.157) 4.347 4.926 ( 1.510 0.124 -1.217) 1.944 4.955 ( -0.340 -0.603 -2.571) 2.663 4.990 ( -0.928 -1.762 0.081) 1.993 5.000 ( -1.211 -0.895 -0.475) 1.579 5.005 ( -0.557 -0.082 2.298) 2.366 5.044 ( 0.299 2.268 -0.565) 2.357 5.122 ( -0.591 -1.248 0.638) 1.522 5.137 ( -2.507 2.395 1.650) 3.840 5.158 ( 0.805 0.308 1.023) 1.337 5.188 ( 0.956 0.481 1.662) 1.977 5.205 ( 0.435 -1.252 -1.671) 2.133 5.228 ( -0.487 1.402 2.074) 2.551 5.255 ( 0.764 -0.474 -4.832) 4.914 5.286 ( -3.618 1.597 -3.328) 5.169 5.433 ( -1.314 2.302 1.071) 2.859 5.444 ( -1.572 1.391 -0.163) 2.105 5.580 ( 4.330 0.948 2.991) 5.348 5.609 ( 6.808 0.145 2.353) 7.204 5.665 ( -1.405 1.362 4.041) 4.490 5.807 ( -2.437 -2.208 -6.917) 7.660 6.060 ( 0.262 2.076 0.685) 2.202 6.066 ( 0.377 2.330 0.554) 2.424 6.094 ( 2.329 -1.018 0.351) 2.566 6.113 ( 2.025 -0.140 -1.070) 2.294 6.330 ( -1.884 -0.560 0.449) 2.016 6.342 ( -2.657 0.470 -0.695) 2.786 6.387 ( -0.721 -0.737 0.272) 1.067 6.393 ( -0.850 -0.965 -0.278) 1.316 ======================= Grid point 82 (33/42) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -4.451 11.185 0.884) 12.071 1.434 ( 4.451 11.185 0.884) 12.071 1.483 ( -3.399 13.254 -2.329) 13.880 1.483 ( 3.399 13.254 -2.329) 13.880 1.586 ( -5.280 12.494 2.293) 13.756 1.586 ( 5.280 12.494 2.293) 13.756 1.640 ( -4.585 9.915 -2.725) 11.259 1.640 ( 4.585 9.915 -2.725) 11.259 1.731 ( -1.638 6.215 -0.633) 6.458 1.731 ( 1.638 6.215 -0.633) 6.458 1.863 ( -1.666 7.337 4.861) 8.957 1.863 ( 1.666 7.337 4.861) 8.957 1.943 ( -1.167 5.328 7.123) 8.971 1.943 ( 1.167 5.328 7.123) 8.971 2.011 ( -2.363 7.076 -4.251) 8.587 2.011 ( 2.363 7.076 -4.251) 8.587 2.108 ( -4.037 1.524 -7.176) 8.373 2.108 ( 4.037 1.524 -7.176) 8.373 2.236 ( -0.711 4.806 -0.664) 4.903 2.236 ( 0.711 4.806 -0.664) 4.903 2.332 ( -2.953 0.723 1.021) 3.207 2.332 ( 2.953 0.723 1.021) 3.207 2.383 ( -1.580 5.826 -0.441) 6.052 2.383 ( 1.580 5.826 -0.441) 6.052 2.517 ( -4.805 3.562 2.456) 6.466 2.517 ( 4.805 3.562 2.456) 6.466 2.543 ( -3.420 4.884 -0.805) 6.016 2.543 ( 3.420 4.884 -0.805) 6.016 2.699 ( -1.714 2.454 -0.208) 3.001 2.699 ( 1.714 2.454 -0.208) 3.001 2.740 ( -0.614 1.623 0.411) 1.783 2.740 ( 0.614 1.623 0.411) 1.783 2.869 ( -0.856 2.449 -0.435) 2.631 2.869 ( 0.856 2.449 -0.435) 2.631 2.911 ( -2.298 2.897 -0.534) 3.736 2.911 ( 2.298 2.897 -0.534) 3.736 3.054 ( -5.458 9.677 2.404) 11.367 3.054 ( 5.458 9.677 2.404) 11.367 3.158 ( -3.775 4.561 0.767) 5.970 3.158 ( 3.775 4.561 0.767) 5.970 3.209 ( -1.345 0.273 -0.143) 1.380 3.209 ( 1.345 0.273 -0.143) 1.380 3.271 ( -0.906 -3.301 -0.213) 3.429 3.271 ( 0.906 -3.301 -0.213) 3.429 3.335 ( -2.324 3.854 -0.931) 4.596 3.335 ( 2.324 3.854 -0.931) 4.596 3.403 ( -1.908 1.225 -1.148) 2.541 3.403 ( 1.908 1.225 -1.148) 2.541 3.522 ( -1.638 5.994 0.886) 6.277 3.522 ( 1.638 5.994 0.886) 6.277 3.548 ( -1.768 5.723 -1.109) 6.091 3.548 ( 1.768 5.723 -1.109) 6.091 3.711 ( -2.088 -3.934 -0.426) 4.474 3.711 ( 2.088 -3.934 -0.426) 4.474 3.753 ( -2.722 0.961 0.696) 2.969 3.753 ( 2.722 0.961 0.696) 2.969 4.005 ( -1.583 -1.840 2.705) 3.635 4.005 ( 1.583 -1.840 2.705) 3.635 4.041 ( -2.175 -3.321 -0.623) 4.018 4.041 ( 2.175 -3.321 -0.623) 4.018 4.196 ( -0.500 2.297 0.535) 2.411 4.196 ( 0.500 2.297 0.535) 2.411 4.223 ( -2.639 -0.130 -2.270) 3.484 4.223 ( 2.639 -0.130 -2.270) 3.484 4.394 ( -1.456 -2.038 0.662) 2.590 4.394 ( 1.456 -2.038 0.662) 2.590 4.459 ( -2.293 -1.698 -1.660) 3.301 4.459 ( 2.293 -1.698 -1.660) 3.301 4.534 ( -1.205 3.226 1.528) 3.768 4.534 ( 1.205 3.226 1.528) 3.768 4.580 ( -1.215 2.613 -1.219) 3.129 4.580 ( 1.215 2.613 -1.219) 3.129 4.763 ( -0.998 -3.198 2.328) 4.080 4.763 ( 0.998 -3.198 2.328) 4.080 4.806 ( -2.254 -3.517 -1.554) 4.457 4.806 ( 2.254 -3.517 -1.554) 4.457 4.843 ( -1.194 0.285 -0.172) 1.239 4.843 ( 1.194 0.285 -0.172) 1.239 4.873 ( -1.353 0.464 0.374) 1.479 4.873 ( 1.353 0.464 0.374) 1.479 4.944 ( -1.103 0.635 -0.377) 1.327 4.944 ( 1.103 0.635 -0.377) 1.327 4.984 ( -0.699 -1.145 -1.034) 1.693 4.984 ( 0.699 -1.145 -1.034) 1.693 5.026 ( -2.641 1.541 3.514) 4.658 5.026 ( 2.641 1.541 3.514) 4.658 5.094 ( -3.217 0.910 -2.093) 3.944 5.094 ( 3.217 0.910 -2.093) 3.944 5.171 ( -0.826 0.224 1.593) 1.808 5.171 ( 0.826 0.224 1.593) 1.808 5.221 ( -1.574 1.952 -2.754) 3.724 5.221 ( 1.574 1.952 -2.754) 3.724 5.287 ( -1.196 -0.463 -0.738) 1.479 5.287 ( 1.196 -0.463 -0.738) 1.479 5.404 ( -0.356 1.870 0.894) 2.103 5.404 ( 0.356 1.870 0.894) 2.103 5.630 ( -1.253 0.885 4.734) 4.976 5.630 ( 1.253 0.885 4.734) 4.976 5.744 ( -4.343 -1.458 -4.161) 6.189 5.744 ( 4.343 -1.458 -4.161) 6.189 6.069 ( -0.290 2.532 0.959) 2.723 6.069 ( 0.290 2.532 0.959) 2.723 6.132 ( -0.690 -1.248 -0.715) 1.595 6.132 ( 0.690 -1.248 -0.715) 1.595 6.304 ( -0.190 0.481 0.004) 0.517 6.304 ( 0.190 0.481 0.004) 0.517 6.378 ( -0.214 -0.701 -0.042) 0.734 6.378 ( 0.214 -0.701 -0.042) 0.734 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 0.000 6.609 0.565) 6.633 1.608 ( 0.000 3.706 0.222) 3.713 1.698 ( 0.000 3.516 -0.694) 3.584 1.709 ( 0.000 4.328 -1.500) 4.581 1.742 ( 0.000 7.549 0.521) 7.566 1.748 ( 0.000 6.860 -0.135) 6.861 1.819 ( 0.000 6.556 -0.600) 6.583 1.820 ( 0.000 8.863 -0.735) 8.893 1.912 ( 0.000 3.785 3.077) 4.878 1.912 ( 0.000 6.736 1.887) 6.995 1.955 ( 0.000 7.701 0.052) 7.701 1.971 ( 0.000 4.850 -1.434) 5.058 2.008 ( 0.000 5.735 3.218) 6.576 2.078 ( 0.000 7.563 -1.162) 7.652 2.125 ( 0.000 2.662 0.918) 2.816 2.155 ( 0.000 1.544 -2.098) 2.605 2.248 ( 0.000 2.427 -0.880) 2.581 2.266 ( 0.000 0.576 -2.670) 2.731 2.278 ( 0.000 8.354 1.674) 8.520 2.330 ( 0.000 4.792 -3.112) 5.714 2.350 ( 0.000 2.836 -0.618) 2.903 2.371 ( 0.000 -1.816 -0.757) 1.967 2.422 ( 0.000 4.618 1.192) 4.770 2.459 ( 0.000 1.108 -1.473) 1.843 2.492 ( 0.000 3.510 2.981) 4.605 2.534 ( 0.000 0.472 2.758) 2.798 2.557 ( 0.000 3.696 -3.359) 4.994 2.567 ( 0.000 2.839 -0.410) 2.868 2.687 ( 0.000 3.826 0.452) 3.852 2.700 ( 0.000 0.472 -1.340) 1.421 2.745 ( 0.000 1.229 -0.215) 1.247 2.750 ( 0.000 3.611 -1.094) 3.774 2.849 ( 0.000 0.088 3.450) 3.452 2.886 ( 0.000 0.584 -0.425) 0.722 2.903 ( 0.000 1.379 4.633) 4.834 2.958 ( 0.000 -1.902 3.361) 3.862 2.983 ( 0.000 -0.279 -2.782) 2.796 3.024 ( 0.000 -3.519 -2.687) 4.427 3.119 ( 0.000 -7.660 2.039) 7.927 3.158 ( 0.000 -6.044 0.263) 6.050 3.200 ( 0.000 -5.798 -1.887) 6.098 3.223 ( 0.000 -6.712 -0.153) 6.714 3.234 ( 0.000 -0.726 -0.737) 1.035 3.274 ( 0.000 -3.732 -2.590) 4.543 3.375 ( 0.000 -0.359 1.894) 1.928 3.429 ( 0.000 -0.738 -2.841) 2.936 3.475 ( 0.000 -4.403 2.857) 5.249 3.487 ( 0.000 0.544 1.088) 1.216 3.592 ( 0.000 3.688 0.937) 3.805 3.618 ( 0.000 8.319 0.598) 8.341 3.621 ( 0.000 5.629 -1.057) 5.727 3.630 ( 0.000 10.615 -1.239) 10.688 3.829 ( 0.000 9.943 -1.060) 10.000 3.833 ( 0.000 1.395 -1.177) 1.825 3.897 ( 0.000 3.760 0.193) 3.765 3.908 ( 0.000 4.073 -0.357) 4.089 3.944 ( 0.000 0.569 3.755) 3.798 4.015 ( 0.000 -1.067 3.638) 3.792 4.022 ( 0.000 1.305 -3.266) 3.517 4.077 ( 0.000 -2.978 -0.853) 3.098 4.141 ( 0.000 6.273 -0.422) 6.288 4.147 ( 0.000 -1.242 0.347) 1.290 4.218 ( 0.000 -4.976 3.461) 6.061 4.295 ( 0.000 -5.468 -3.511) 6.498 4.376 ( 0.000 6.185 1.394) 6.340 4.410 ( 0.000 5.843 -1.722) 6.092 4.511 ( 0.000 1.447 -0.058) 1.448 4.517 ( 0.000 1.189 -0.251) 1.215 4.571 ( 0.000 2.289 -0.086) 2.290 4.590 ( 0.000 3.349 -1.454) 3.651 4.648 ( 0.000 -0.995 0.566) 1.145 4.651 ( 0.000 1.841 1.515) 2.385 4.675 ( 0.000 -1.169 0.160) 1.180 4.687 ( 0.000 1.332 0.506) 1.425 4.725 ( 0.000 0.822 0.704) 1.083 4.734 ( 0.000 -4.705 1.231) 4.863 4.777 ( 0.000 2.442 0.689) 2.538 4.807 ( 0.000 3.058 -4.477) 5.421 4.906 ( 0.000 1.217 -0.678) 1.393 4.906 ( 0.000 -0.847 -0.575) 1.023 4.962 ( 0.000 3.522 0.910) 3.637 4.979 ( 0.000 5.589 -1.185) 5.713 5.002 ( 0.000 0.241 0.244) 0.343 5.009 ( 0.000 -1.250 0.029) 1.250 5.059 ( 0.000 4.065 -0.061) 4.066 5.063 ( 0.000 1.642 -0.307) 1.670 5.128 ( 0.000 1.328 2.718) 3.025 5.136 ( 0.000 2.128 1.401) 2.548 5.169 ( 0.000 1.361 -1.089) 1.743 5.198 ( 0.000 -0.644 -4.625) 4.670 5.220 ( 0.000 1.039 0.567) 1.183 5.222 ( 0.000 1.196 0.667) 1.369 5.361 ( 0.000 0.805 1.993) 2.150 5.384 ( 0.000 -0.083 -0.215) 0.231 5.418 ( 0.000 2.293 0.951) 2.482 5.466 ( 0.000 2.296 -3.016) 3.791 5.523 ( 0.000 -1.215 5.537) 5.668 5.584 ( 0.000 0.874 -1.305) 1.571 5.678 ( 0.000 -1.679 2.743) 3.217 5.755 ( 0.000 -5.668 -4.126) 7.011 6.050 ( 0.000 -0.507 -0.017) 0.507 6.050 ( 0.000 -0.319 -0.097) 0.333 6.096 ( 0.000 0.451 0.943) 1.046 6.113 ( 0.000 0.340 -0.702) 0.780 6.345 ( 0.000 0.236 1.171) 1.194 6.372 ( 0.000 -0.175 -1.305) 1.317 6.386 ( 0.000 -0.188 0.216) 0.287 6.391 ( 0.000 -0.327 -0.227) 0.398 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -0.036 6.561 0.359) 6.571 1.603 ( -0.072 3.922 -0.002) 3.922 1.696 ( -0.829 4.158 0.703) 4.298 1.716 ( -0.489 1.949 -0.539) 2.081 1.753 ( 1.760 7.721 -0.223) 7.922 1.765 ( 1.453 8.481 -1.164) 8.682 1.819 ( 0.464 8.983 0.568) 9.013 1.828 ( 0.667 6.926 -0.337) 6.966 1.894 ( -1.419 8.950 1.482) 9.183 1.929 ( -1.531 6.298 -1.887) 6.751 1.943 ( 0.932 5.464 3.271) 6.436 1.986 ( 0.858 2.837 -1.024) 3.136 2.014 ( 1.319 5.373 1.764) 5.806 2.069 ( 0.374 6.789 -1.136) 6.894 2.112 ( -1.160 6.215 2.332) 6.739 2.163 ( -0.014 5.144 0.042) 5.144 2.178 ( -2.338 3.391 -1.903) 4.537 2.206 ( -3.204 4.957 -4.982) 7.724 2.325 ( 0.860 2.272 1.365) 2.786 2.346 ( 1.833 5.291 -0.651) 5.637 2.381 ( -0.159 -0.457 1.935) 1.994 2.394 ( -0.098 1.979 2.015) 2.826 2.419 ( -1.074 1.002 -0.562) 1.573 2.435 ( -1.965 1.724 -2.780) 3.815 2.494 ( 1.520 -0.493 -0.702) 1.745 2.504 ( 1.047 0.972 -0.727) 1.603 2.570 ( 0.821 2.135 1.019) 2.504 2.602 ( 1.689 1.185 -1.832) 2.760 2.721 ( 2.348 2.850 0.127) 3.695 2.732 ( 1.520 0.737 -1.065) 1.997 2.753 ( 0.794 4.588 1.116) 4.788 2.785 ( 2.938 3.283 -1.780) 4.752 2.840 ( -0.322 -0.665 2.725) 2.823 2.871 ( -1.157 0.245 -0.430) 1.259 2.903 ( 1.166 -0.259 5.231) 5.365 2.966 ( 0.528 -1.663 1.929) 2.602 3.004 ( 1.052 0.953 -1.251) 1.892 3.022 ( -0.773 -3.870 -1.652) 4.278 3.105 ( -0.932 -7.580 1.297) 7.746 3.144 ( -2.800 -6.297 -2.610) 7.369 3.220 ( 0.908 -3.421 1.566) 3.871 3.246 ( 3.547 -4.017 1.497) 5.564 3.263 ( 1.953 -3.159 -2.325) 4.382 3.280 ( 2.501 -3.582 -2.062) 4.831 3.356 ( -1.070 -0.230 1.430) 1.800 3.395 ( -2.792 -2.953 -1.992) 4.526 3.479 ( -0.935 3.598 2.629) 4.553 3.509 ( 1.134 0.052 0.266) 1.166 3.566 ( -1.235 2.134 2.819) 3.745 3.599 ( -1.062 4.886 0.556) 5.031 3.621 ( -0.162 2.384 -2.120) 3.195 3.642 ( 0.720 9.345 -2.521) 9.706 3.804 ( -2.577 2.755 1.369) 4.013 3.847 ( -0.253 9.565 -1.067) 9.627 3.857 ( -1.134 1.359 -0.529) 1.848 3.877 ( -1.849 7.987 -1.299) 8.301 3.969 ( 1.082 2.186 0.955) 2.619 3.978 ( -1.438 -0.187 0.335) 1.488 4.028 ( -0.690 2.822 1.401) 3.226 4.053 ( -1.976 0.159 -0.093) 1.985 4.155 ( 2.025 1.052 2.810) 3.620 4.200 ( 2.579 -0.518 -1.331) 2.949 4.225 ( 1.020 0.507 0.352) 1.192 4.257 ( -2.889 -3.664 -2.417) 5.254 4.363 ( -0.497 3.528 0.759) 3.643 4.384 ( -1.759 3.271 -1.013) 3.850 4.466 ( -3.646 -1.455 0.703) 3.988 4.480 ( -3.109 -0.887 -0.494) 3.271 4.586 ( 1.041 2.193 -0.520) 2.482 4.596 ( 0.623 3.065 -1.192) 3.347 4.637 ( -0.823 1.340 0.864) 1.794 4.642 ( -0.889 1.899 0.214) 2.108 4.691 ( 0.868 -0.735 0.451) 1.224 4.701 ( 0.725 -1.489 0.159) 1.664 4.722 ( 0.091 0.563 0.657) 0.870 4.731 ( -0.280 -2.688 0.730) 2.800 4.808 ( 3.356 2.267 0.001) 4.050 4.817 ( 1.771 1.639 -1.653) 2.925 4.925 ( -0.511 1.512 1.425) 2.140 4.948 ( 1.690 1.048 -1.437) 2.454 4.953 ( 0.062 2.678 0.537) 2.733 4.961 ( -0.625 1.050 -0.593) 1.359 4.988 ( -0.631 0.079 -0.550) 0.841 4.996 ( 0.009 2.780 -1.896) 3.365 5.049 ( -0.340 4.582 2.183) 5.087 5.093 ( 0.721 2.676 -1.681) 3.241 5.110 ( -2.146 1.001 2.721) 3.608 5.163 ( -0.096 0.593 -1.433) 1.554 5.180 ( 2.367 -0.008 0.074) 2.368 5.199 ( 0.104 1.765 0.060) 1.769 5.213 ( 0.373 0.713 1.331) 1.555 5.242 ( 1.379 0.204 -1.511) 2.056 5.302 ( -0.925 3.639 -0.099) 3.756 5.331 ( -2.824 2.535 -2.827) 4.732 5.453 ( -0.973 -0.298 2.356) 2.566 5.467 ( -1.262 0.346 1.411) 1.925 5.581 ( 4.365 -0.792 3.266) 5.509 5.616 ( 2.754 -0.150 -0.091) 2.759 5.664 ( -0.698 -1.223 0.909) 1.676 5.730 ( -1.805 -5.146 -4.150) 6.853 6.069 ( 1.390 -0.362 0.390) 1.489 6.074 ( 1.888 -0.838 0.020) 2.065 6.099 ( 0.327 0.574 0.711) 0.971 6.119 ( 0.370 0.046 -0.972) 1.041 6.334 ( -0.873 0.722 0.887) 1.439 6.354 ( -1.568 0.622 -1.048) 1.985 6.378 ( -0.648 -0.218 0.092) 0.690 6.380 ( -0.770 -0.361 -0.043) 0.851 ======================= Grid point 87 (36/42) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( -0.373 4.892 0.660) 4.951 1.602 ( 0.373 4.892 0.660) 4.951 1.693 ( -1.040 4.581 -1.078) 4.820 1.693 ( 1.040 4.581 -1.078) 4.820 1.781 ( -0.444 7.009 -0.185) 7.025 1.781 ( 0.444 7.009 -0.185) 7.025 1.837 ( -0.633 8.731 1.070) 8.819 1.837 ( 0.633 8.731 1.070) 8.819 1.883 ( -1.323 8.885 -0.258) 8.986 1.883 ( 1.323 8.885 -0.258) 8.986 1.973 ( -1.435 4.183 2.607) 5.134 1.973 ( 1.435 4.183 2.607) 5.134 2.062 ( -2.822 5.233 -0.403) 5.959 2.062 ( 2.822 5.233 -0.403) 5.959 2.115 ( -3.091 4.258 -2.754) 5.939 2.115 ( 3.091 4.258 -2.754) 5.939 2.190 ( -0.076 6.367 -1.249) 6.489 2.190 ( 0.076 6.367 -1.249) 6.489 2.322 ( -2.001 3.832 2.036) 4.779 2.322 ( 2.001 3.832 2.036) 4.779 2.377 ( -0.608 3.970 -0.302) 4.027 2.377 ( 0.608 3.970 -0.302) 4.027 2.421 ( -0.493 -1.448 -2.004) 2.521 2.421 ( 0.493 -1.448 -2.004) 2.521 2.525 ( -0.774 -2.587 0.107) 2.703 2.525 ( 0.774 -2.587 0.107) 2.703 2.602 ( -1.848 2.090 0.293) 2.805 2.602 ( 1.848 2.090 0.293) 2.805 2.731 ( -0.612 2.560 1.372) 2.969 2.731 ( 0.612 2.560 1.372) 2.969 2.811 ( -1.806 2.217 -2.207) 3.612 2.811 ( 1.806 2.217 -2.207) 3.612 2.849 ( -0.817 -0.579 1.810) 2.069 2.849 ( 0.817 -0.579 1.810) 2.069 2.964 ( -3.078 -0.134 0.139) 3.084 2.964 ( 3.078 -0.134 0.139) 3.084 2.998 ( -0.809 -2.641 0.528) 2.812 2.998 ( 0.809 -2.641 0.528) 2.812 3.098 ( -0.953 -6.365 0.271) 6.441 3.098 ( 0.953 -6.365 0.271) 6.441 3.241 ( -1.658 -2.278 0.617) 2.884 3.241 ( 1.658 -2.278 0.617) 2.884 3.312 ( -2.031 -3.846 -1.287) 4.536 3.312 ( 2.031 -3.846 -1.287) 4.536 3.381 ( -1.115 1.176 1.399) 2.141 3.381 ( 1.115 1.176 1.399) 2.141 3.473 ( -4.373 4.053 -1.224) 6.086 3.473 ( 4.373 4.053 -1.224) 6.086 3.570 ( -0.898 -0.696 2.779) 3.002 3.570 ( 0.898 -0.696 2.779) 3.002 3.634 ( -1.263 0.545 -3.502) 3.763 3.634 ( 1.263 0.545 -3.502) 3.763 3.790 ( -2.316 4.933 2.312) 5.920 3.790 ( 2.316 4.933 2.312) 5.920 3.866 ( -1.415 11.668 -2.581) 12.033 3.866 ( 1.415 11.668 -2.581) 12.033 3.973 ( -0.678 2.463 0.136) 2.558 3.973 ( 0.678 2.463 0.136) 2.558 4.020 ( -0.428 1.221 2.033) 2.409 4.020 ( 0.428 1.221 2.033) 2.409 4.190 ( -2.009 -1.263 -0.759) 2.491 4.190 ( 2.009 -1.263 -0.759) 2.491 4.246 ( -0.675 3.433 -0.771) 3.582 4.246 ( 0.675 3.433 -0.771) 3.582 4.372 ( -1.067 -1.147 0.570) 1.667 4.372 ( 1.067 -1.147 0.570) 1.667 4.416 ( -1.530 -2.459 -0.184) 2.902 4.416 ( 1.530 -2.459 -0.184) 2.902 4.607 ( -0.770 1.385 -0.354) 1.624 4.607 ( 0.770 1.385 -0.354) 1.624 4.622 ( -0.793 3.551 -0.627) 3.692 4.622 ( 0.793 3.551 -0.627) 3.692 4.703 ( -0.302 -1.849 0.672) 1.990 4.703 ( 0.302 -1.849 0.672) 1.990 4.728 ( -0.222 -0.276 0.968) 1.030 4.728 ( 0.222 -0.276 0.968) 1.030 4.872 ( -2.432 1.300 0.555) 2.813 4.872 ( 2.432 1.300 0.555) 2.813 4.902 ( -3.314 1.182 0.195) 3.524 4.902 ( 3.314 1.182 0.195) 3.524 4.969 ( -0.952 0.722 -1.134) 1.647 4.969 ( 0.952 0.722 -1.134) 1.647 4.989 ( -1.135 2.259 -2.557) 3.596 4.989 ( 1.135 2.259 -2.557) 3.596 5.065 ( -1.657 2.606 3.150) 4.411 5.065 ( 1.657 2.606 3.150) 4.411 5.119 ( -2.069 2.090 -1.291) 3.212 5.119 ( 2.069 2.090 -1.291) 3.212 5.206 ( -0.483 2.249 1.752) 2.892 5.206 ( 0.483 2.249 1.752) 2.892 5.248 ( -1.536 -0.270 -2.271) 2.755 5.248 ( 1.536 -0.270 -2.271) 2.755 5.310 ( -0.257 2.821 -0.787) 2.940 5.310 ( 0.257 2.821 -0.787) 2.940 5.430 ( -0.734 0.186 1.987) 2.126 5.430 ( 0.734 0.186 1.987) 2.126 5.633 ( -1.082 -0.551 2.528) 2.805 5.633 ( 1.082 -0.551 2.528) 2.805 5.693 ( -2.257 -3.581 -2.816) 5.084 5.693 ( 2.257 -3.581 -2.816) 5.084 6.091 ( -0.467 -0.339 1.106) 1.247 6.091 ( 0.467 -0.339 1.106) 1.247 6.117 ( -0.858 -0.222 -1.042) 1.368 6.117 ( 0.858 -0.222 -1.042) 1.368 6.326 ( -0.567 1.339 -0.009) 1.454 6.326 ( 0.567 1.339 -0.009) 1.454 6.369 ( -0.043 -0.238 -0.028) 0.243 6.369 ( 0.043 -0.238 -0.028) 0.243 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 0.000 -1.405 1.019) 1.735 1.624 ( 0.000 -1.641 0.139) 1.647 1.677 ( 0.000 -4.210 -0.395) 4.229 1.678 ( 0.000 -3.627 -0.443) 3.654 1.830 ( 0.000 1.679 1.730) 2.411 1.848 ( 0.000 0.793 0.162) 0.810 1.937 ( 0.000 5.630 -0.454) 5.648 1.944 ( 0.000 3.738 -1.223) 3.933 2.007 ( 0.000 3.345 0.172) 3.350 2.036 ( 0.000 2.077 -2.092) 2.948 2.051 ( 0.000 3.845 0.840) 3.936 2.087 ( 0.000 3.905 -2.149) 4.457 2.095 ( 0.000 4.623 2.778) 5.393 2.170 ( 0.000 2.339 -3.543) 4.246 2.204 ( 0.000 -0.090 2.830) 2.831 2.237 ( 0.000 5.888 0.604) 5.919 2.246 ( 0.000 -2.584 -1.730) 3.110 2.250 ( 0.000 3.416 -0.693) 3.485 2.373 ( 0.000 2.502 1.180) 2.766 2.391 ( 0.000 3.279 -0.675) 3.348 2.415 ( 0.000 2.064 0.436) 2.110 2.439 ( 0.000 2.972 -1.893) 3.523 2.506 ( 0.000 3.718 3.218) 4.917 2.547 ( 0.000 5.507 -1.221) 5.641 2.554 ( 0.000 5.608 1.761) 5.878 2.588 ( 0.000 0.962 -0.664) 1.169 2.610 ( 0.000 4.779 1.770) 5.096 2.650 ( 0.000 3.974 -2.276) 4.580 2.722 ( 0.000 1.700 -0.846) 1.899 2.732 ( 0.000 1.584 -1.311) 2.056 2.784 ( 0.000 1.924 1.456) 2.413 2.805 ( 0.000 1.238 -0.182) 1.252 2.847 ( 0.000 -0.646 1.004) 1.194 2.855 ( 0.000 -2.136 -0.114) 2.139 2.939 ( 0.000 -3.100 1.903) 3.638 2.940 ( 0.000 -3.452 2.214) 4.101 2.959 ( 0.000 -0.720 2.016) 2.141 2.991 ( 0.000 2.208 1.881) 2.901 2.997 ( 0.000 -1.917 -2.974) 3.538 3.038 ( 0.000 -1.458 -1.504) 2.095 3.092 ( 0.000 -4.672 -2.915) 5.507 3.096 ( 0.000 -3.818 -2.845) 4.761 3.186 ( 0.000 -3.036 0.345) 3.056 3.192 ( 0.000 -4.310 -0.480) 4.337 3.343 ( 0.000 -5.342 -0.625) 5.379 3.344 ( 0.000 -2.169 -0.671) 2.271 3.361 ( 0.000 -5.726 3.847) 6.898 3.411 ( 0.000 -5.483 -0.552) 5.510 3.658 ( 0.000 2.414 3.127) 3.950 3.676 ( 0.000 2.895 0.134) 2.898 3.709 ( 0.000 3.957 2.359) 4.606 3.789 ( 0.000 1.223 -3.696) 3.893 3.871 ( 0.000 -0.456 1.846) 1.901 3.903 ( 0.000 -1.062 -1.558) 1.885 3.926 ( 0.000 -0.516 1.031) 1.154 3.936 ( 0.000 -1.218 0.232) 1.240 3.969 ( 0.000 0.807 -1.368) 1.589 4.004 ( 0.000 -2.911 -2.091) 3.584 4.032 ( 0.000 -1.403 -1.224) 1.862 4.037 ( 0.000 -2.977 -0.646) 3.046 4.101 ( 0.000 -4.735 3.339) 5.794 4.167 ( 0.000 -6.277 -3.112) 7.006 4.241 ( 0.000 13.564 7.620) 15.558 4.354 ( 0.000 8.451 -3.232) 9.047 4.468 ( 0.000 3.433 0.813) 3.528 4.500 ( 0.000 4.497 -2.170) 4.993 4.564 ( 0.000 3.177 0.023) 3.177 4.567 ( 0.000 4.014 -1.025) 4.143 4.621 ( 0.000 2.085 -0.007) 2.085 4.641 ( 0.000 0.952 -0.111) 0.959 4.661 ( 0.000 2.658 -0.130) 2.661 4.688 ( 0.000 1.415 -1.485) 2.051 4.727 ( 0.000 4.442 2.514) 5.104 4.751 ( 0.000 3.269 0.408) 3.295 4.784 ( 0.000 5.136 0.942) 5.222 4.785 ( 0.000 9.464 1.563) 9.592 4.850 ( 0.000 4.114 -1.448) 4.361 4.859 ( 0.000 1.229 -3.766) 3.962 4.909 ( 0.000 0.516 1.499) 1.585 4.930 ( 0.000 1.174 -0.426) 1.248 4.933 ( 0.000 -5.570 0.291) 5.577 4.953 ( 0.000 -3.332 -2.016) 3.895 5.036 ( 0.000 3.468 1.853) 3.932 5.067 ( 0.000 0.468 0.021) 0.468 5.113 ( 0.000 2.812 0.136) 2.816 5.149 ( 0.000 0.746 -2.680) 2.782 5.172 ( 0.000 3.141 0.876) 3.261 5.184 ( 0.000 2.874 0.639) 2.944 5.193 ( 0.000 3.078 0.522) 3.122 5.197 ( 0.000 0.433 0.758) 0.873 5.232 ( 0.000 0.188 0.166) 0.251 5.244 ( 0.000 1.397 0.062) 1.398 5.367 ( 0.000 -1.408 0.165) 1.418 5.368 ( 0.000 -0.407 0.034) 0.409 5.425 ( 0.000 -4.807 3.199) 5.775 5.498 ( 0.000 -4.495 -3.704) 5.824 5.501 ( 0.000 2.715 2.443) 3.652 5.544 ( 0.000 -0.784 -1.481) 1.676 5.638 ( 0.000 -2.001 0.387) 2.038 5.649 ( 0.000 -3.527 -0.568) 3.573 6.044 ( 0.000 0.097 0.232) 0.251 6.050 ( 0.000 0.391 -0.334) 0.514 6.086 ( 0.000 -1.163 0.758) 1.389 6.102 ( 0.000 -1.281 -0.673) 1.447 6.354 ( 0.000 0.490 0.709) 0.862 6.368 ( 0.000 -0.219 -0.505) 0.550 6.386 ( 0.000 0.087 0.039) 0.096 6.388 ( 0.000 -0.016 -0.237) 0.238 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.25 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 0.417 -1.225 0.828) 1.536 1.627 ( 0.264 -1.434 -0.142) 1.465 1.679 ( 0.022 -3.661 -0.137) 3.664 1.680 ( -0.027 -4.186 -0.182) 4.190 1.864 ( 2.938 3.477 1.392) 4.760 1.890 ( 3.003 2.912 -1.026) 4.307 1.948 ( 1.024 5.346 0.243) 5.449 1.953 ( 0.733 5.063 -0.019) 5.115 2.010 ( -0.086 3.032 1.031) 3.204 2.044 ( 0.892 3.085 -1.623) 3.598 2.066 ( 0.590 5.210 -0.407) 5.259 2.081 ( 0.010 4.751 -0.078) 4.751 2.112 ( 1.371 3.671 0.048) 3.919 2.156 ( -0.790 1.840 -2.471) 3.181 2.220 ( 0.402 1.522 0.653) 1.704 2.238 ( -0.200 0.164 -0.651) 0.700 2.256 ( 1.793 4.660 0.794) 5.056 2.262 ( 1.615 2.206 0.237) 2.744 2.342 ( -2.247 1.441 1.334) 2.984 2.372 ( -2.323 0.766 -1.781) 3.026 2.410 ( -1.118 1.922 0.668) 2.321 2.431 ( -0.184 0.078 -1.532) 1.545 2.449 ( -3.348 2.602 1.665) 4.555 2.485 ( -4.196 2.146 -1.191) 4.861 2.548 ( -0.387 6.626 1.768) 6.869 2.572 ( -1.462 5.370 -0.270) 5.572 2.633 ( 1.445 2.698 0.980) 3.214 2.657 ( 0.472 3.080 -1.318) 3.383 2.755 ( 2.278 1.767 -0.412) 2.912 2.761 ( 2.243 1.510 -0.998) 2.882 2.798 ( 0.447 0.210 0.673) 0.835 2.805 ( -0.028 0.820 -0.047) 0.822 2.851 ( 0.408 -0.463 0.105) 0.626 2.855 ( 0.002 -2.114 0.061) 2.115 2.921 ( -0.183 1.150 1.506) 1.904 2.958 ( -0.720 -0.677 0.852) 1.305 2.964 ( 1.488 -4.638 2.301) 5.387 2.983 ( 0.202 1.542 2.356) 2.823 3.034 ( -0.812 -1.467 -2.444) 2.964 3.040 ( 0.713 -1.341 -2.891) 3.265 3.101 ( 2.875 -5.833 0.418) 6.517 3.114 ( 1.425 -5.246 -1.315) 5.593 3.188 ( -0.345 -4.049 -0.350) 4.079 3.193 ( 0.544 -4.725 -0.746) 4.814 3.313 ( -1.177 -3.797 0.566) 4.015 3.335 ( -0.101 -1.685 -1.533) 2.281 3.404 ( 2.672 -6.049 2.823) 7.190 3.436 ( 1.610 -5.518 0.087) 5.749 3.636 ( -2.090 3.309 3.959) 5.567 3.677 ( -0.474 2.982 -0.725) 3.106 3.683 ( -2.409 4.392 1.682) 5.284 3.764 ( -4.458 2.023 -5.200) 7.142 3.824 ( -2.603 0.387 0.285) 2.647 3.843 ( 0.682 -0.689 -1.077) 1.449 3.912 ( -2.944 -1.002 1.047) 3.281 3.938 ( -0.335 -1.129 -0.450) 1.261 3.963 ( 1.411 -3.828 2.254) 4.661 4.011 ( 0.657 -1.886 0.541) 2.069 4.057 ( -0.188 -2.831 -1.850) 3.387 4.073 ( 0.724 -1.446 -1.406) 2.143 4.152 ( 5.021 -1.670 1.700) 5.558 4.193 ( 4.083 1.178 -1.796) 4.614 4.287 ( 2.777 8.026 4.554) 9.637 4.359 ( -0.116 2.879 -1.722) 3.356 4.415 ( -3.748 3.083 0.187) 4.857 4.440 ( -4.160 6.188 -2.400) 7.833 4.497 ( -4.721 5.482 1.472) 7.383 4.523 ( -3.662 5.487 -0.281) 6.603 4.637 ( -0.072 1.929 -0.182) 1.939 4.643 ( 0.055 3.267 -0.562) 3.315 4.666 ( 0.863 1.573 0.484) 1.858 4.689 ( 0.006 1.670 -1.364) 2.157 4.732 ( 0.644 4.195 1.432) 4.479 4.754 ( 0.167 2.638 0.333) 2.664 4.769 ( -0.744 4.551 -0.013) 4.611 4.779 ( -0.976 7.904 -0.370) 7.973 4.856 ( 1.164 1.763 -1.470) 2.573 4.865 ( 1.367 3.193 -0.845) 3.575 4.924 ( -0.266 -1.962 1.760) 2.649 4.936 ( 0.399 -2.285 0.631) 2.404 4.947 ( 0.321 -1.510 -0.104) 1.547 4.971 ( 2.047 -1.237 -2.810) 3.690 5.015 ( -2.007 1.460 1.770) 3.048 5.059 ( -1.187 1.139 -2.054) 2.631 5.124 ( 0.574 1.665 1.638) 2.405 5.148 ( -0.085 1.956 -0.219) 1.970 5.169 ( -0.584 3.118 1.284) 3.422 5.181 ( 0.174 2.646 -0.129) 2.654 5.190 ( 0.914 2.113 0.359) 2.330 5.214 ( 0.568 1.260 -0.870) 1.632 5.233 ( 1.047 0.419 0.740) 1.349 5.253 ( 0.425 1.246 -0.650) 1.468 5.359 ( 0.140 1.027 0.039) 1.038 5.367 ( -0.472 0.178 -0.670) 0.839 5.410 ( -1.252 -4.320 2.948) 5.378 5.450 ( -2.270 -2.475 -0.345) 3.376 5.565 ( 3.045 -1.318 -0.418) 3.344 5.576 ( 2.300 -1.816 -0.923) 3.072 5.631 ( -0.578 -1.782 0.230) 1.887 5.638 ( -0.811 -2.679 -0.391) 2.826 6.062 ( 1.335 -0.170 0.172) 1.357 6.065 ( 1.188 0.076 -0.042) 1.191 6.093 ( 0.556 -0.961 0.549) 1.238 6.106 ( 0.291 -1.187 -0.652) 1.385 6.350 ( -0.308 0.689 0.586) 0.956 6.362 ( -0.485 0.100 -0.577) 0.761 6.376 ( -0.891 0.066 0.056) 0.896 6.378 ( -0.704 0.032 -0.077) 0.709 ======================= Grid point 92 (39/42) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -0.388 -1.239 0.281) 1.329 1.627 ( 0.388 -1.239 0.281) 1.329 1.678 ( -0.125 -3.702 -0.225) 3.711 1.678 ( 0.125 -3.702 -0.225) 3.711 1.917 ( -1.125 5.987 -0.152) 6.094 1.917 ( 1.125 5.987 -0.152) 6.094 1.964 ( -0.277 4.142 0.588) 4.193 1.964 ( 0.277 4.142 0.588) 4.193 2.023 ( -1.874 4.890 2.127) 5.652 2.023 ( 1.874 4.890 2.127) 5.652 2.087 ( -0.610 5.068 -3.089) 5.966 2.087 ( 0.610 5.068 -3.089) 5.966 2.136 ( -1.024 3.041 -1.121) 3.399 2.136 ( 1.024 3.041 -1.121) 3.399 2.232 ( -0.458 3.486 0.018) 3.516 2.232 ( 0.458 3.486 0.018) 3.516 2.289 ( -2.369 2.664 1.501) 3.869 2.289 ( 2.369 2.664 1.501) 3.869 2.332 ( -4.417 -0.208 0.973) 4.528 2.332 ( 4.417 -0.208 0.973) 4.528 2.379 ( -3.395 -1.882 -1.884) 4.315 2.379 ( 3.395 -1.882 -1.884) 4.315 2.441 ( -0.569 -0.267 -0.611) 0.877 2.441 ( 0.569 -0.267 -0.611) 0.877 2.548 ( -0.558 7.405 1.198) 7.522 2.548 ( 0.558 7.405 1.198) 7.522 2.656 ( -0.638 1.896 -0.104) 2.003 2.656 ( 0.638 1.896 -0.104) 2.003 2.783 ( -0.698 2.286 0.294) 2.408 2.783 ( 0.698 2.286 0.294) 2.408 2.810 ( -0.704 0.233 -0.708) 1.026 2.810 ( 0.704 0.233 -0.708) 1.026 2.853 ( -0.212 -1.582 -0.115) 1.601 2.853 ( 0.212 -1.582 -0.115) 1.601 2.936 ( -1.066 -0.437 -0.175) 1.166 2.936 ( 1.066 -0.437 -0.175) 1.166 2.980 ( -1.477 -0.329 2.820) 3.200 2.980 ( 1.477 -0.329 2.820) 3.200 3.033 ( -1.221 -0.422 -2.087) 2.454 3.033 ( 1.221 -0.422 -2.087) 2.454 3.139 ( -0.533 -7.154 1.487) 7.326 3.139 ( 0.533 -7.154 1.487) 7.326 3.189 ( -0.956 -5.521 -1.870) 5.907 3.189 ( 0.956 -5.521 -1.870) 5.907 3.333 ( -1.562 -2.930 0.331) 3.337 3.333 ( 1.562 -2.930 0.331) 3.337 3.446 ( -0.997 -6.050 1.391) 6.287 3.446 ( 0.997 -6.050 1.391) 6.287 3.608 ( -1.694 5.026 1.224) 5.443 3.608 ( 1.694 5.026 1.224) 5.443 3.690 ( -1.572 3.424 -2.800) 4.694 3.690 ( 1.572 3.424 -2.800) 4.694 3.838 ( -2.880 0.288 2.800) 4.027 3.838 ( 2.880 0.288 2.800) 4.027 3.896 ( -2.741 -1.832 -2.735) 4.283 3.896 ( 2.741 -1.832 -2.735) 4.283 4.006 ( -1.518 -1.716 2.735) 3.568 4.006 ( 1.518 -1.716 2.735) 3.568 4.062 ( -0.905 -2.069 -2.299) 3.223 4.062 ( 0.905 -2.069 -2.299) 3.223 4.260 ( -3.694 0.450 -0.156) 3.724 4.260 ( 3.694 0.450 -0.156) 3.724 4.306 ( -4.027 -0.087 -0.633) 4.078 4.306 ( 4.027 -0.087 -0.633) 4.078 4.394 ( -3.296 6.879 2.069) 7.904 4.394 ( 3.296 6.879 2.069) 7.904 4.446 ( -2.725 8.909 -0.589) 9.335 4.446 ( 2.725 8.909 -0.589) 9.335 4.638 ( -0.241 2.099 0.450) 2.160 4.638 ( 0.241 2.099 0.450) 2.160 4.683 ( -0.615 2.237 -1.092) 2.564 4.683 ( 0.615 2.237 -1.092) 2.564 4.751 ( -0.864 3.647 0.371) 3.766 4.751 ( 0.864 3.647 0.371) 3.766 4.761 ( -0.446 4.801 -0.726) 4.876 4.761 ( 0.446 4.801 -0.726) 4.876 4.892 ( -2.271 0.597 1.139) 2.610 4.892 ( 2.271 0.597 1.139) 2.610 4.918 ( -2.542 0.164 -0.902) 2.703 4.918 ( 2.542 0.164 -0.902) 2.703 4.965 ( -2.069 -1.608 1.480) 3.010 4.965 ( 2.069 -1.608 1.480) 3.010 5.019 ( -2.303 -0.459 -3.286) 4.039 5.019 ( 2.303 -0.459 -3.286) 4.039 5.135 ( -0.754 3.550 2.507) 4.411 5.135 ( 0.754 3.550 2.507) 4.411 5.173 ( -0.533 2.535 -0.648) 2.671 5.173 ( 0.533 2.535 -0.648) 2.671 5.222 ( -0.463 0.172 0.744) 0.893 5.222 ( 0.463 0.172 0.744) 0.893 5.252 ( -0.571 1.433 -0.818) 1.746 5.252 ( 0.571 1.433 -0.818) 1.746 5.363 ( -0.192 0.697 0.109) 0.731 5.363 ( 0.192 0.697 0.109) 0.731 5.405 ( -1.487 -2.255 0.616) 2.771 5.405 ( 1.487 -2.255 0.616) 2.771 5.605 ( -0.325 -2.472 -0.366) 2.520 5.605 ( 0.325 -2.472 -0.366) 2.520 5.623 ( -0.330 -1.861 -0.151) 1.896 5.623 ( 0.330 -1.861 -0.151) 1.896 6.080 ( -0.137 -0.297 0.358) 0.485 6.080 ( 0.137 -0.297 0.358) 0.485 6.105 ( -0.467 -0.958 -0.319) 1.112 6.105 ( 0.467 -0.958 -0.319) 1.112 6.350 ( -0.468 0.882 -0.000) 0.998 6.350 ( 0.468 0.882 -0.000) 0.998 6.366 ( -0.158 -0.122 -0.018) 0.201 6.366 ( 0.158 -0.122 -0.018) 0.201 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 0.000 -1.305 0.259) 1.330 1.605 ( 0.000 1.305 0.259) 1.330 1.615 ( 0.000 -1.231 -0.041) 1.232 1.615 ( 0.000 1.231 -0.041) 1.232 1.847 ( 0.000 -0.398 0.895) 0.980 1.847 ( 0.000 0.398 0.895) 0.980 1.989 ( 0.000 -0.433 -1.474) 1.537 1.989 ( 0.000 0.433 -1.474) 1.537 2.049 ( 0.000 -0.430 -0.515) 0.671 2.049 ( 0.000 0.430 -0.515) 0.671 2.112 ( 0.000 -1.428 0.208) 1.443 2.112 ( 0.000 1.428 0.208) 1.443 2.144 ( 0.000 -2.094 -0.691) 2.205 2.144 ( 0.000 2.094 -0.691) 2.205 2.202 ( 0.000 -1.327 0.237) 1.348 2.202 ( 0.000 1.327 0.237) 1.348 2.359 ( 0.000 -2.427 0.908) 2.592 2.359 ( 0.000 2.427 0.908) 2.592 2.380 ( 0.000 -2.816 0.180) 2.821 2.380 ( 0.000 2.816 0.180) 2.821 2.447 ( 0.000 -1.203 -0.427) 1.277 2.447 ( 0.000 1.203 -0.427) 1.277 2.580 ( 0.000 -1.854 0.601) 1.949 2.580 ( 0.000 1.854 0.601) 1.949 2.615 ( 0.000 -0.123 -0.292) 0.317 2.615 ( 0.000 0.123 -0.292) 0.317 2.681 ( 0.000 -1.767 -0.796) 1.938 2.681 ( 0.000 1.767 -0.796) 1.938 2.785 ( 0.000 -0.697 1.164) 1.356 2.785 ( 0.000 0.697 1.164) 1.356 2.795 ( 0.000 -0.555 1.679) 1.768 2.795 ( 0.000 0.555 1.679) 1.768 2.844 ( 0.000 -0.152 -2.217) 2.222 2.844 ( 0.000 0.152 -2.217) 2.222 2.852 ( 0.000 -1.668 0.319) 1.699 2.852 ( 0.000 1.668 0.319) 1.699 2.962 ( 0.000 -0.265 1.090) 1.122 2.962 ( 0.000 0.265 1.090) 1.122 3.037 ( 0.000 -0.590 -3.456) 3.506 3.037 ( 0.000 0.590 -3.456) 3.506 3.089 ( 0.000 -2.587 0.432) 2.623 3.089 ( 0.000 2.587 0.432) 2.623 3.125 ( 0.000 -1.822 0.077) 1.824 3.125 ( 0.000 1.822 0.077) 1.824 3.278 ( 0.000 -0.447 2.925) 2.959 3.278 ( 0.000 0.447 2.925) 2.959 3.330 ( 0.000 -1.426 -2.001) 2.457 3.330 ( 0.000 1.426 -2.001) 2.457 3.692 ( 0.000 -1.253 3.629) 3.840 3.692 ( 0.000 1.253 3.629) 3.840 3.830 ( 0.000 -4.277 -0.546) 4.311 3.830 ( 0.000 4.277 -0.546) 4.311 3.859 ( 0.000 -1.530 0.398) 1.581 3.859 ( 0.000 1.530 0.398) 1.581 3.872 ( 0.000 -1.234 0.160) 1.244 3.872 ( 0.000 1.234 0.160) 1.244 3.951 ( 0.000 -1.718 -2.973) 3.434 3.951 ( 0.000 1.718 -2.973) 3.434 4.035 ( 0.000 -1.558 0.881) 1.790 4.035 ( 0.000 1.558 0.881) 1.790 4.061 ( 0.000 -3.602 -1.140) 3.778 4.061 ( 0.000 3.602 -1.140) 3.778 4.399 ( 0.000 -1.501 0.612) 1.621 4.399 ( 0.000 1.501 0.612) 1.621 4.573 ( 0.000 -0.772 2.085) 2.223 4.573 ( 0.000 0.772 2.085) 2.223 4.612 ( 0.000 -2.372 1.069) 2.602 4.612 ( 0.000 2.372 1.069) 2.602 4.655 ( 0.000 -1.039 -2.562) 2.765 4.655 ( 0.000 1.039 -2.562) 2.765 4.700 ( 0.000 -0.492 -1.276) 1.367 4.700 ( 0.000 0.492 -1.276) 1.367 4.770 ( 0.000 -1.620 0.058) 1.621 4.770 ( 0.000 1.620 0.058) 1.621 4.835 ( 0.000 -2.089 -1.085) 2.354 4.835 ( 0.000 2.089 -1.085) 2.354 4.874 ( 0.000 -0.111 -0.435) 0.449 4.874 ( 0.000 0.111 -0.435) 0.449 4.941 ( 0.000 -0.222 -0.304) 0.376 4.941 ( 0.000 0.222 -0.304) 0.376 4.967 ( 0.000 -1.214 1.080) 1.625 4.967 ( 0.000 1.214 1.080) 1.625 5.031 ( 0.000 -0.457 1.977) 2.029 5.031 ( 0.000 0.457 1.977) 2.029 5.143 ( 0.000 -0.503 -0.383) 0.632 5.143 ( 0.000 0.503 -0.383) 0.632 5.213 ( 0.000 -0.542 -0.436) 0.695 5.213 ( 0.000 0.542 -0.436) 0.695 5.234 ( 0.000 -0.622 0.781) 0.999 5.234 ( 0.000 0.622 0.781) 0.999 5.302 ( 0.000 -6.512 -0.971) 6.584 5.302 ( 0.000 6.512 -0.971) 6.584 5.309 ( 0.000 -2.302 0.334) 2.326 5.309 ( 0.000 2.302 0.334) 2.326 5.350 ( 0.000 -0.566 -0.140) 0.583 5.350 ( 0.000 0.566 -0.140) 0.583 5.575 ( 0.000 -2.523 0.172) 2.528 5.575 ( 0.000 2.523 0.172) 2.528 5.596 ( 0.000 -1.315 -0.133) 1.321 5.596 ( 0.000 1.315 -0.133) 1.321 6.056 ( 0.000 -0.822 0.268) 0.865 6.056 ( 0.000 0.822 0.268) 0.865 6.073 ( 0.000 -1.059 -0.289) 1.098 6.073 ( 0.000 1.059 -0.289) 1.098 6.362 ( 0.000 -0.313 0.124) 0.336 6.362 ( 0.000 0.313 0.124) 0.336 6.388 ( 0.000 -0.065 -0.101) 0.120 6.388 ( 0.000 0.065 -0.101) 0.120 ======================= Grid point 97 (41/42) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.341 -1.157 0.186) 1.221 1.608 ( 0.341 1.157 0.186) 1.221 1.618 ( 0.168 -0.987 -0.047) 1.002 1.618 ( 0.168 0.987 -0.047) 1.002 1.908 ( 4.931 -0.804 0.544) 5.025 1.908 ( 4.931 0.804 0.544) 5.025 2.017 ( 1.392 -0.479 -0.243) 1.492 2.017 ( 1.392 0.479 -0.243) 1.492 2.055 ( 1.221 -1.129 -0.565) 1.756 2.055 ( 1.221 1.129 -0.565) 1.756 2.126 ( 1.648 -1.041 -0.418) 1.994 2.126 ( 1.648 1.041 -0.418) 1.994 2.150 ( -0.367 -1.269 -0.601) 1.451 2.150 ( -0.367 1.269 -0.601) 1.451 2.198 ( 0.693 -1.181 0.236) 1.389 2.198 ( 0.693 1.181 0.236) 1.389 2.361 ( -0.670 -1.433 0.348) 1.619 2.361 ( -0.670 1.433 0.348) 1.619 2.374 ( -2.442 -2.319 -0.052) 3.368 2.374 ( -2.442 2.319 -0.052) 3.368 2.398 ( -1.576 -2.453 0.374) 2.940 2.398 ( -1.576 2.453 0.374) 2.940 2.501 ( -5.325 -1.076 -0.289) 5.440 2.501 ( -5.325 1.076 -0.289) 5.440 2.647 ( 1.059 -1.112 0.433) 1.595 2.647 ( 1.059 1.112 0.433) 1.595 2.668 ( -0.590 -2.799 -0.749) 2.957 2.668 ( -0.590 2.799 -0.749) 2.957 2.798 ( 1.140 -0.191 0.154) 1.166 2.798 ( 1.140 0.191 0.154) 1.166 2.810 ( 1.003 -1.072 0.891) 1.717 2.810 ( 1.003 1.072 0.891) 1.717 2.845 ( 0.610 -1.229 -0.520) 1.467 2.845 ( 0.610 1.229 -0.520) 1.467 2.867 ( 0.701 -2.421 1.113) 2.756 2.867 ( 0.701 2.421 1.113) 2.756 2.981 ( 1.362 -1.607 -0.071) 2.108 2.981 ( 1.362 1.607 -0.071) 2.108 3.033 ( -0.539 -1.267 -2.679) 3.012 3.033 ( -0.539 1.267 -2.679) 3.012 3.088 ( -0.010 -2.768 0.393) 2.796 3.088 ( -0.010 2.768 0.393) 2.796 3.113 ( -0.979 -2.205 -0.074) 2.414 3.113 ( -0.979 2.205 -0.074) 2.414 3.295 ( 1.412 -2.861 2.492) 4.048 3.295 ( 1.412 2.861 2.492) 4.048 3.340 ( 0.664 -2.630 -1.197) 2.965 3.340 ( 0.664 2.630 -1.197) 2.965 3.698 ( 0.344 -2.101 2.574) 3.340 3.698 ( 0.344 2.101 2.574) 3.340 3.777 ( -4.442 -2.329 -1.076) 5.130 3.777 ( -4.442 2.329 -1.076) 5.130 3.843 ( -0.637 -3.836 0.890) 3.989 3.843 ( -0.637 3.836 0.890) 3.989 3.857 ( -0.795 -3.773 0.178) 3.860 3.857 ( -0.795 3.773 0.178) 3.860 3.961 ( 2.079 -2.400 -2.276) 3.907 3.961 ( 2.079 2.400 -2.276) 3.907 4.032 ( -0.558 -1.423 0.207) 1.542 4.032 ( -0.558 1.423 0.207) 1.542 4.152 ( 5.812 -2.137 -0.726) 6.234 4.152 ( 5.812 2.137 -0.726) 6.234 4.353 ( -3.993 -0.497 0.155) 4.026 4.353 ( -3.993 0.497 0.155) 4.026 4.539 ( -1.692 -2.498 1.304) 3.286 4.539 ( -1.692 2.498 1.304) 3.286 4.577 ( -2.569 -1.511 -0.119) 2.982 4.577 ( -2.569 1.511 -0.119) 2.982 4.675 ( 1.173 -2.439 0.426) 2.740 4.675 ( 1.173 2.439 0.426) 2.740 4.700 ( -0.033 -0.551 -0.800) 0.972 4.700 ( -0.033 0.551 -0.800) 0.972 4.790 ( 1.586 -2.421 -0.164) 2.899 4.790 ( 1.586 2.421 -0.164) 2.899 4.841 ( 0.404 -2.187 -1.199) 2.526 4.841 ( 0.404 2.187 -1.199) 2.526 4.888 ( 0.789 -1.017 -0.206) 1.304 4.888 ( 0.789 1.017 -0.206) 1.304 4.919 ( -1.444 -0.844 -0.185) 1.683 4.919 ( -1.444 0.844 -0.185) 1.683 4.964 ( -0.741 -2.215 0.603) 2.412 4.964 ( -0.741 2.215 0.603) 2.412 5.002 ( -2.294 -5.268 -0.070) 5.747 5.002 ( -2.294 5.268 -0.070) 5.747 5.155 ( 1.054 -0.532 0.643) 1.344 5.155 ( 1.054 0.532 0.643) 1.344 5.213 ( -0.937 -0.637 1.808) 2.134 5.213 ( -0.937 0.637 1.808) 2.134 5.236 ( 1.253 -1.482 -0.656) 2.049 5.236 ( 1.253 1.482 -0.656) 2.049 5.287 ( -0.568 -4.892 -0.077) 4.926 5.287 ( -0.568 4.892 -0.077) 4.926 5.332 ( 1.161 -4.344 -0.899) 4.585 5.332 ( 1.161 4.344 -0.899) 4.585 5.356 ( 0.264 -0.887 -0.082) 0.929 5.356 ( 0.264 0.887 -0.082) 0.929 5.581 ( 0.546 -1.804 0.085) 1.887 5.581 ( 0.546 1.804 0.085) 1.887 5.598 ( 0.065 -0.746 -0.092) 0.755 5.598 ( 0.065 0.746 -0.092) 0.755 6.068 ( 1.018 -0.596 0.168) 1.192 6.068 ( 1.018 0.596 0.168) 1.192 6.081 ( 0.558 -0.868 -0.156) 1.044 6.081 ( 0.558 0.868 -0.156) 1.044 6.360 ( -0.163 -0.305 0.095) 0.359 6.360 ( -0.163 0.305 0.095) 0.359 6.378 ( -0.816 -0.039 -0.088) 0.822 6.378 ( -0.816 0.039 -0.088) 0.822 ======================= Grid point 99 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -0.228 -1.246 0.018) 1.267 1.616 ( 0.192 -1.245 0.018) 1.260 1.616 ( -0.192 1.245 0.018) 1.260 1.616 ( 0.228 1.246 0.018) 1.267 1.997 ( -2.442 -0.940 0.322) 2.636 1.997 ( -1.951 -0.587 0.322) 2.063 1.997 ( 1.951 0.587 0.322) 2.063 1.997 ( 2.442 0.940 0.322) 2.636 2.110 ( -2.595 -2.568 -0.105) 3.652 2.110 ( 1.249 -2.302 -0.105) 2.621 2.110 ( -1.249 2.302 -0.105) 2.621 2.110 ( 2.595 2.568 -0.105) 3.652 2.194 ( -2.306 -3.412 -0.907) 4.217 2.194 ( -0.780 -3.235 -0.907) 3.449 2.194 ( 0.780 3.235 -0.907) 3.449 2.194 ( 2.306 3.412 -0.907) 4.217 2.327 ( -2.334 -0.890 0.299) 2.515 2.327 ( -2.328 0.887 0.299) 2.509 2.327 ( 2.328 -0.887 0.299) 2.509 2.327 ( 2.334 0.890 0.299) 2.515 2.414 ( -1.538 -2.670 0.260) 3.092 2.414 ( 0.458 -2.567 0.260) 2.620 2.414 ( -0.458 2.567 0.260) 2.620 2.414 ( 1.538 2.670 0.260) 3.092 2.660 ( -0.478 -2.113 -0.500) 2.224 2.660 ( 0.478 -2.113 -0.500) 2.224 2.660 ( -0.478 2.113 -0.500) 2.224 2.660 ( 0.478 2.113 -0.500) 2.224 2.817 ( -0.423 -0.616 -0.191) 0.772 2.817 ( 0.367 -0.607 -0.191) 0.735 2.817 ( -0.367 0.607 -0.191) 0.735 2.817 ( 0.423 0.616 -0.191) 0.772 2.866 ( -0.434 -5.209 1.368) 5.403 2.866 ( 0.307 -5.206 1.368) 5.392 2.866 ( -0.307 5.206 1.368) 5.392 2.866 ( 0.434 5.209 1.368) 5.403 3.011 ( -1.424 -1.708 -1.209) 2.531 3.011 ( 1.342 -1.691 -1.209) 2.474 3.011 ( -1.342 1.691 -1.209) 2.474 3.011 ( 1.424 1.708 -1.209) 2.531 3.094 ( -0.579 -2.829 -0.004) 2.887 3.094 ( 0.535 -2.827 -0.004) 2.877 3.094 ( -0.535 2.827 -0.004) 2.877 3.094 ( 0.579 2.829 -0.004) 2.887 3.331 ( -1.524 -3.450 0.894) 3.876 3.331 ( 1.304 -3.427 0.894) 3.774 3.331 ( -1.304 3.427 0.894) 3.774 3.331 ( 1.524 3.450 0.894) 3.876 3.710 ( -1.304 -3.323 -0.239) 3.578 3.710 ( 1.049 -3.301 -0.239) 3.472 3.710 ( -1.049 3.301 -0.239) 3.472 3.710 ( 1.304 3.323 -0.239) 3.578 3.844 ( -0.367 -1.919 0.986) 2.188 3.844 ( 0.309 -1.916 0.986) 2.177 3.844 ( -0.309 1.916 0.986) 2.177 3.844 ( 0.367 1.919 0.986) 2.188 4.008 ( -1.840 -2.175 -0.989) 3.016 4.008 ( 1.619 -2.131 -0.989) 2.853 4.008 ( -1.619 2.131 -0.989) 2.853 4.008 ( 1.840 2.175 -0.989) 3.016 4.260 ( -4.402 -1.427 -0.426) 4.647 4.260 ( -3.371 -0.180 -0.426) 3.403 4.260 ( 3.371 0.180 -0.426) 3.403 4.260 ( 4.402 1.427 -0.426) 4.647 4.533 ( -1.157 -2.675 0.571) 2.970 4.533 ( 1.122 -2.672 0.571) 2.954 4.533 ( -1.122 2.672 0.571) 2.954 4.533 ( 1.157 2.675 0.571) 2.970 4.694 ( -0.490 -1.907 0.164) 1.976 4.694 ( 0.419 -1.903 0.164) 1.956 4.694 ( -0.419 1.903 0.164) 1.956 4.694 ( 0.490 1.907 0.164) 1.976 4.831 ( -1.864 -4.680 0.129) 5.039 4.831 ( 1.798 -4.673 0.129) 5.009 4.831 ( -1.798 4.673 0.129) 5.009 4.831 ( 1.864 4.680 0.129) 5.039 4.896 ( -0.721 -1.632 -0.108) 1.787 4.896 ( 0.689 -1.628 -0.108) 1.772 4.896 ( -0.689 1.628 -0.108) 1.772 4.896 ( 0.721 1.632 -0.108) 1.787 4.961 ( -1.063 -3.453 -1.323) 3.847 4.961 ( 1.014 -3.449 -1.323) 3.831 4.961 ( -1.014 3.449 -1.323) 3.831 4.961 ( 1.063 3.453 -1.323) 3.847 5.184 ( -1.217 -1.442 2.077) 2.806 5.184 ( -0.006 -1.307 2.077) 2.454 5.184 ( 0.006 1.307 2.077) 2.454 5.184 ( 1.217 1.442 2.077) 2.806 5.268 ( -1.359 -2.440 -0.774) 2.898 5.268 ( 1.344 -2.438 -0.774) 2.889 5.268 ( -1.344 2.438 -0.774) 2.889 5.268 ( 1.359 2.440 -0.774) 2.898 5.352 ( -0.672 -2.092 -0.333) 2.222 5.352 ( 0.668 -2.091 -0.333) 2.221 5.352 ( -0.668 2.091 -0.333) 2.221 5.352 ( 0.672 2.092 -0.333) 2.222 5.593 ( -0.365 -1.152 -0.037) 1.209 5.593 ( 0.217 -1.142 -0.037) 1.163 5.593 ( -0.217 1.142 -0.037) 1.163 5.593 ( 0.365 1.152 -0.037) 1.209 6.085 ( -0.274 -0.763 0.026) 0.811 6.085 ( 0.209 -0.758 0.026) 0.787 6.085 ( -0.209 0.758 0.026) 0.787 6.085 ( 0.274 0.763 0.026) 0.811 6.362 ( -0.435 -0.327 -0.006) 0.544 6.362 ( -0.067 -0.246 -0.006) 0.255 6.362 ( 0.067 0.246 -0.006) 0.255 6.362 ( 0.435 0.327 -0.006) 0.544 =================== 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 3/15552 10.0 330.985 369.417 250.448 0.000 0.000 0.000 3/15552 20.0 40.285 74.504 31.567 0.000 0.000 0.000 3/15552 30.0 13.601 30.479 11.428 0.000 0.000 0.000 3/15552 40.0 7.259 17.582 6.349 0.000 0.000 0.000 3/15552 50.0 4.799 12.044 4.286 0.000 0.000 0.000 3/15552 60.0 3.566 9.113 3.218 0.000 0.000 0.000 3/15552 70.0 2.841 7.336 2.578 0.000 0.000 0.000 3/15552 80.0 2.368 6.154 2.154 0.000 0.000 0.000 3/15552 90.0 2.035 5.312 1.854 0.000 0.000 0.000 3/15552 100.0 1.788 4.681 1.630 0.000 0.000 0.000 3/15552 110.0 1.597 4.190 1.456 0.000 0.000 0.000 3/15552 120.0 1.444 3.796 1.317 0.000 0.000 0.000 3/15552 130.0 1.320 3.473 1.203 0.000 0.000 0.000 3/15552 140.0 1.216 3.202 1.108 0.000 0.000 0.000 3/15552 150.0 1.128 2.972 1.028 0.000 0.000 0.000 3/15552 160.0 1.052 2.774 0.958 0.000 0.000 0.000 3/15552 170.0 0.986 2.602 0.898 0.000 0.000 0.000 3/15552 180.0 0.928 2.450 0.845 0.000 0.000 0.000 3/15552 190.0 0.877 2.315 0.798 0.000 0.000 0.000 3/15552 200.0 0.831 2.195 0.756 0.000 0.000 0.000 3/15552 210.0 0.790 2.087 0.719 0.000 0.000 0.000 3/15552 220.0 0.752 1.989 0.685 0.000 0.000 0.000 3/15552 230.0 0.719 1.900 0.654 0.000 0.000 0.000 3/15552 240.0 0.688 1.819 0.626 0.000 0.000 0.000 3/15552 250.0 0.660 1.745 0.600 0.000 0.000 0.000 3/15552 260.0 0.634 1.677 0.576 0.000 0.000 0.000 3/15552 270.0 0.610 1.613 0.554 0.000 0.000 0.000 3/15552 280.0 0.588 1.555 0.534 0.000 0.000 0.000 3/15552 290.0 0.567 1.500 0.515 0.000 0.000 0.000 3/15552 300.0 0.548 1.450 0.498 0.000 0.000 0.000 3/15552 310.0 0.530 1.403 0.482 0.000 0.000 0.000 3/15552 320.0 0.513 1.358 0.466 0.000 0.000 0.000 3/15552 330.0 0.497 1.317 0.452 0.000 0.000 0.000 3/15552 340.0 0.482 1.278 0.438 0.000 0.000 0.000 3/15552 350.0 0.469 1.241 0.426 0.000 0.000 0.000 3/15552 360.0 0.455 1.206 0.414 0.000 0.000 0.000 3/15552 370.0 0.443 1.173 0.403 0.000 0.000 0.000 3/15552 380.0 0.431 1.142 0.392 0.000 0.000 0.000 3/15552 390.0 0.420 1.113 0.382 0.000 0.000 0.000 3/15552 400.0 0.410 1.085 0.372 0.000 0.000 0.000 3/15552 410.0 0.399 1.058 0.363 0.000 0.000 0.000 3/15552 420.0 0.390 1.033 0.354 0.000 0.000 0.000 3/15552 430.0 0.381 1.009 0.346 0.000 0.000 0.000 3/15552 440.0 0.372 0.986 0.338 0.000 0.000 0.000 3/15552 450.0 0.364 0.964 0.330 0.000 0.000 0.000 3/15552 460.0 0.356 0.943 0.323 0.000 0.000 0.000 3/15552 470.0 0.348 0.923 0.316 0.000 0.000 0.000 3/15552 480.0 0.341 0.903 0.310 0.000 0.000 0.000 3/15552 490.0 0.334 0.885 0.303 0.000 0.000 0.000 3/15552 500.0 0.327 0.867 0.297 0.000 0.000 0.000 3/15552 510.0 0.321 0.850 0.291 0.000 0.000 0.000 3/15552 520.0 0.315 0.834 0.286 0.000 0.000 0.000 3/15552 530.0 0.309 0.818 0.280 0.000 0.000 0.000 3/15552 540.0 0.303 0.803 0.275 0.000 0.000 0.000 3/15552 550.0 0.297 0.788 0.270 0.000 0.000 0.000 3/15552 560.0 0.292 0.774 0.265 0.000 0.000 0.000 3/15552 570.0 0.287 0.761 0.261 0.000 0.000 0.000 3/15552 580.0 0.282 0.748 0.256 0.000 0.000 0.000 3/15552 590.0 0.277 0.735 0.252 0.000 0.000 0.000 3/15552 600.0 0.273 0.723 0.247 0.000 0.000 0.000 3/15552 610.0 0.268 0.711 0.243 0.000 0.000 0.000 3/15552 620.0 0.264 0.699 0.239 0.000 0.000 0.000 3/15552 630.0 0.260 0.688 0.236 0.000 0.000 0.000 3/15552 640.0 0.256 0.677 0.232 0.000 0.000 0.000 3/15552 650.0 0.252 0.667 0.228 0.000 0.000 0.000 3/15552 660.0 0.248 0.657 0.225 0.000 0.000 0.000 3/15552 670.0 0.244 0.647 0.222 0.000 0.000 0.000 3/15552 680.0 0.241 0.638 0.218 0.000 0.000 0.000 3/15552 690.0 0.237 0.628 0.215 0.000 0.000 0.000 3/15552 700.0 0.234 0.619 0.212 0.000 0.000 0.000 3/15552 710.0 0.230 0.611 0.209 0.000 0.000 0.000 3/15552 720.0 0.227 0.602 0.206 0.000 0.000 0.000 3/15552 730.0 0.224 0.594 0.203 0.000 0.000 0.000 3/15552 740.0 0.221 0.586 0.201 0.000 0.000 0.000 3/15552 750.0 0.218 0.578 0.198 0.000 0.000 0.000 3/15552 760.0 0.215 0.571 0.195 0.000 0.000 0.000 3/15552 770.0 0.212 0.563 0.193 0.000 0.000 0.000 3/15552 780.0 0.210 0.556 0.190 0.000 0.000 0.000 3/15552 790.0 0.207 0.549 0.188 0.000 0.000 0.000 3/15552 800.0 0.204 0.542 0.186 0.000 0.000 0.000 3/15552 810.0 0.202 0.535 0.183 0.000 0.000 0.000 3/15552 820.0 0.199 0.529 0.181 0.000 0.000 0.000 3/15552 830.0 0.197 0.523 0.179 0.000 0.000 0.000 3/15552 840.0 0.195 0.516 0.177 0.000 0.000 0.000 3/15552 850.0 0.192 0.510 0.175 0.000 0.000 0.000 3/15552 860.0 0.190 0.504 0.173 0.000 0.000 0.000 3/15552 870.0 0.188 0.499 0.171 0.000 0.000 0.000 3/15552 880.0 0.186 0.493 0.169 0.000 0.000 0.000 3/15552 890.0 0.184 0.487 0.167 0.000 0.000 0.000 3/15552 900.0 0.182 0.482 0.165 0.000 0.000 0.000 3/15552 910.0 0.180 0.477 0.163 0.000 0.000 0.000 3/15552 920.0 0.178 0.471 0.161 0.000 0.000 0.000 3/15552 930.0 0.176 0.466 0.160 0.000 0.000 0.000 3/15552 940.0 0.174 0.461 0.158 0.000 0.000 0.000 3/15552 950.0 0.172 0.457 0.156 0.000 0.000 0.000 3/15552 960.0 0.170 0.452 0.155 0.000 0.000 0.000 3/15552 970.0 0.169 0.447 0.153 0.000 0.000 0.000 3/15552 980.0 0.167 0.443 0.151 0.000 0.000 0.000 3/15552 990.0 0.165 0.438 0.150 0.000 0.000 0.000 3/15552 1000.0 0.164 0.434 0.148 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m4123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:03:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|