----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:21:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.325581170000000 -5.641573560000000 0.000000000000000 b 7.325581170000000 5.641573560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.281879639999998 Atomic positions (fractional): *1 Mo 0.62562700452303 0.62562700452303 0.50000000000000 95.960 *2 Mo 0.35278063406860 0.64721936593140 0.43196204550035 95.960 3 Mo 0.64721936593140 0.35278063406860 0.56803795449965 95.960 4 Mo 0.14721936593140 0.85278063406860 0.93196204550035 95.960 *5 Mo 0.93194026011731 0.06805973988269 0.85277337764744 95.960 6 Mo 0.87437299547697 0.87437299547697 0.00000000000000 95.960 7 Mo 0.56805973988269 0.43194026011731 0.35277337764744 95.960 8 Mo 0.06805973988269 0.93194026011731 0.14722662235255 95.960 9 Mo 0.85278063406860 0.14721936593140 0.06803795449965 95.960 10 Mo 0.12562700452303 0.12562700452303 0.00000000000000 95.960 11 Mo 0.43194026011731 0.56805973988269 0.64722662235256 95.960 12 Mo 0.37437299547697 0.37437299547697 0.50000000000000 95.960 *13 Cl 0.19289347753349 0.04252757289494 0.79609406914514 35.453 *14 Cl 0.17840351572400 0.58612135598547 0.57515918100848 35.453 15 Cl 0.08612135598547 0.67840351572400 0.07515918100848 35.453 *16 Cl 0.35215434623559 0.64784565376441 0.85218054975106 35.453 17 Cl 0.95747242710506 0.80710652246651 0.79609406914514 35.453 18 Cl 0.32159648427600 0.91387864401453 0.07515918100848 35.453 19 Cl 0.04252757289494 0.19289347753349 0.20390593085486 35.453 *20 Cl 0.71283790958159 0.71283790958159 0.00000000000000 35.453 21 Cl 0.64784565376441 0.35215434623559 0.14781945024894 35.453 22 Cl 0.21283790958159 0.21283790958159 0.50000000000000 35.453 23 Cl 0.85215434623559 0.14784565376441 0.64781945024894 35.453 24 Cl 0.69289347753349 0.54252757289494 0.70390593085486 35.453 25 Cl 0.82159648427600 0.41387864401453 0.42484081899152 35.453 26 Cl 0.41387864401453 0.82159648427600 0.57515918100848 35.453 27 Cl 0.67840351572400 0.08612135598547 0.92484081899152 35.453 28 Cl 0.58612135598547 0.17840351572400 0.42484081899152 35.453 29 Cl 0.54252757289494 0.69289347753349 0.29609406914514 35.453 30 Cl 0.80710652246651 0.95747242710506 0.20390593085486 35.453 31 Cl 0.28716209041841 0.28716209041841 0.00000000000000 35.453 32 Cl 0.91387864401453 0.32159648427600 0.92484081899152 35.453 33 Cl 0.78716209041841 0.78716209041841 0.50000000000000 35.453 34 Cl 0.14784565376441 0.85215434623559 0.35218054975106 35.453 35 Cl 0.30710652246651 0.45747242710506 0.29609406914514 35.453 36 Cl 0.45747242710506 0.30710652246651 0.70390593085486 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.651162340000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.283147120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.281879639999998 Atomic positions (fractional): *1 Mo 0.62562700452303 0.00000000000000 0.50000000000000 95.960 > 1 *2 Mo 0.50000000000000 0.14721936593140 0.43196204550035 95.960 > 2 3 Mo 0.50000000000000 0.85278063406860 0.56803795449965 95.960 > 3 4 Mo 0.50000000000000 0.35278063406860 0.93196204550035 95.960 > 4 *5 Mo 0.50000000000000 0.56805973988269 0.85277337764744 95.960 > 5 6 Mo 0.87437299547697 0.00000000000000 0.00000000000000 95.960 > 6 7 Mo 0.50000000000000 0.93194026011731 0.35277337764744 95.960 > 7 8 Mo 0.50000000000000 0.43194026011731 0.14722662235255 95.960 > 8 9 Mo 0.50000000000000 0.64721936593140 0.06803795449965 95.960 > 9 10 Mo 0.12562700452303 0.00000000000000 0.00000000000000 95.960 > 10 11 Mo 0.50000000000000 0.06805973988269 0.64722662235256 95.960 > 11 12 Mo 0.37437299547697 0.00000000000000 0.50000000000000 95.960 > 12 13 Mo 0.12562700452303 0.50000000000000 0.50000000000000 95.960 > 1 14 Mo 0.00000000000000 0.64721936593140 0.43196204550035 95.960 > 2 15 Mo 0.00000000000000 0.35278063406860 0.56803795449965 95.960 > 3 16 Mo 0.00000000000000 0.85278063406860 0.93196204550035 95.960 > 4 17 Mo 0.00000000000000 0.06805973988269 0.85277337764744 95.960 > 5 18 Mo 0.37437299547697 0.50000000000000 0.00000000000000 95.960 > 6 19 Mo 0.00000000000000 0.43194026011731 0.35277337764744 95.960 > 7 20 Mo 0.00000000000000 0.93194026011731 0.14722662235255 95.960 > 8 21 Mo 0.00000000000000 0.14721936593140 0.06803795449965 95.960 > 9 22 Mo 0.62562700452303 0.50000000000000 0.00000000000000 95.960 > 10 23 Mo 0.00000000000000 0.56805973988269 0.64722662235256 95.960 > 11 24 Mo 0.87437299547697 0.50000000000000 0.50000000000000 95.960 > 12 *25 Cl 0.11771052521421 0.92481704768073 0.79609406914514 35.453 > 13 *26 Cl 0.38226243585474 0.20385892013074 0.57515918100848 35.453 > 14 27 Cl 0.38226243585474 0.29614107986927 0.07515918100848 35.453 > 15 *28 Cl 0.50000000000000 0.14784565376441 0.85218054975106 35.453 > 16 29 Cl 0.88228947478579 0.92481704768073 0.79609406914514 35.453 > 17 30 Cl 0.61773756414526 0.29614107986927 0.07515918100848 35.453 > 18 31 Cl 0.11771052521421 0.07518295231927 0.20390593085486 35.453 > 19 *32 Cl 0.71283790958159 0.00000000000000 0.00000000000000 35.453 > 20 33 Cl 0.50000000000000 0.85215434623559 0.14781945024894 35.453 > 21 34 Cl 0.21283790958159 0.00000000000000 0.50000000000000 35.453 > 22 35 Cl 0.50000000000000 0.64784565376441 0.64781945024894 35.453 > 23 36 Cl 0.61771052521421 0.92481704768073 0.70390593085486 35.453 > 24 37 Cl 0.61773756414526 0.79614107986926 0.42484081899152 35.453 > 25 38 Cl 0.61773756414526 0.20385892013074 0.57515918100848 35.453 > 26 39 Cl 0.38226243585474 0.70385892013074 0.92484081899152 35.453 > 27 40 Cl 0.38226243585474 0.79614107986926 0.42484081899152 35.453 > 28 41 Cl 0.61771052521421 0.07518295231927 0.29609406914514 35.453 > 29 42 Cl 0.88228947478579 0.07518295231927 0.20390593085486 35.453 > 30 43 Cl 0.28716209041841 0.00000000000000 0.00000000000000 35.453 > 31 44 Cl 0.61773756414526 0.70385892013074 0.92484081899152 35.453 > 32 45 Cl 0.78716209041841 0.00000000000000 0.50000000000000 35.453 > 33 46 Cl 0.50000000000000 0.35215434623559 0.35218054975106 35.453 > 34 47 Cl 0.38228947478579 0.07518295231927 0.29609406914514 35.453 > 35 48 Cl 0.38228947478579 0.92481704768073 0.70390593085486 35.453 > 36 49 Cl 0.61771052521421 0.42481704768073 0.79609406914514 35.453 > 13 50 Cl 0.88226243585474 0.70385892013074 0.57515918100848 35.453 > 14 51 Cl 0.88226243585474 0.79614107986926 0.07515918100848 35.453 > 15 52 Cl 0.00000000000000 0.64784565376441 0.85218054975106 35.453 > 16 53 Cl 0.38228947478579 0.42481704768073 0.79609406914514 35.453 > 17 54 Cl 0.11773756414526 0.79614107986926 0.07515918100848 35.453 > 18 55 Cl 0.61771052521421 0.57518295231927 0.20390593085486 35.453 > 19 56 Cl 0.21283790958159 0.50000000000000 0.00000000000000 35.453 > 20 57 Cl 0.00000000000000 0.35215434623559 0.14781945024894 35.453 > 21 58 Cl 0.71283790958159 0.50000000000000 0.50000000000000 35.453 > 22 59 Cl 0.00000000000000 0.14784565376441 0.64781945024894 35.453 > 23 60 Cl 0.11771052521421 0.42481704768073 0.70390593085486 35.453 > 24 61 Cl 0.11773756414526 0.29614107986927 0.42484081899152 35.453 > 25 62 Cl 0.11773756414526 0.70385892013074 0.57515918100848 35.453 > 26 63 Cl 0.88226243585474 0.20385892013074 0.92484081899152 35.453 > 27 64 Cl 0.88226243585474 0.29614107986927 0.42484081899152 35.453 > 28 65 Cl 0.11771052521421 0.57518295231927 0.29609406914514 35.453 > 29 66 Cl 0.38228947478579 0.57518295231927 0.20390593085486 35.453 > 30 67 Cl 0.78716209041841 0.50000000000000 0.00000000000000 35.453 > 31 68 Cl 0.11773756414526 0.20385892013074 0.92484081899152 35.453 > 32 69 Cl 0.28716209041841 0.50000000000000 0.50000000000000 35.453 > 33 70 Cl 0.00000000000000 0.85215434623559 0.35218054975106 35.453 > 34 71 Cl 0.88228947478579 0.57518295231927 0.29609406914514 35.453 > 35 72 Cl 0.88228947478579 0.42481704768073 0.70390593085486 35.453 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.651162340000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.283147120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 22.563759279999996 Atomic positions (fractional): *1 Mo 0.62562700452303 0.00000000000000 0.25000000000000 95.960 > 1 2 Mo 0.62562700452303 0.00000000000000 0.75000000000000 95.960 > 1 *3 Mo 0.50000000000000 0.14721936593140 0.21598102275018 95.960 > 2 4 Mo 0.50000000000000 0.14721936593140 0.71598102275018 95.960 > 2 5 Mo 0.50000000000000 0.85278063406860 0.28401897724982 95.960 > 3 6 Mo 0.50000000000000 0.85278063406860 0.78401897724982 95.960 > 3 7 Mo 0.50000000000000 0.35278063406860 0.46598102275018 95.960 > 4 8 Mo 0.50000000000000 0.35278063406860 0.96598102275018 95.960 > 4 *9 Mo 0.50000000000000 0.56805973988269 0.42638668882372 95.960 > 5 10 Mo 0.50000000000000 0.56805973988269 0.92638668882372 95.960 > 5 11 Mo 0.87437299547697 0.00000000000000 0.00000000000000 95.960 > 6 12 Mo 0.87437299547697 0.00000000000000 0.50000000000000 95.960 > 6 13 Mo 0.50000000000000 0.93194026011731 0.17638668882372 95.960 > 7 14 Mo 0.50000000000000 0.93194026011731 0.67638668882372 95.960 > 7 15 Mo 0.50000000000000 0.43194026011731 0.07361331117628 95.960 > 8 16 Mo 0.50000000000000 0.43194026011731 0.57361331117628 95.960 > 8 17 Mo 0.50000000000000 0.64721936593140 0.03401897724982 95.960 > 9 18 Mo 0.50000000000000 0.64721936593140 0.53401897724982 95.960 > 9 19 Mo 0.12562700452303 0.00000000000000 0.00000000000000 95.960 > 10 20 Mo 0.12562700452303 0.00000000000000 0.50000000000000 95.960 > 10 21 Mo 0.50000000000000 0.06805973988269 0.32361331117628 95.960 > 11 22 Mo 0.50000000000000 0.06805973988269 0.82361331117628 95.960 > 11 23 Mo 0.37437299547697 0.00000000000000 0.25000000000000 95.960 > 12 24 Mo 0.37437299547697 0.00000000000000 0.75000000000000 95.960 > 12 25 Mo 0.12562700452303 0.50000000000000 0.25000000000000 95.960 > 1 26 Mo 0.12562700452303 0.50000000000000 0.75000000000000 95.960 > 1 27 Mo 0.00000000000000 0.64721936593140 0.21598102275018 95.960 > 2 28 Mo 0.00000000000000 0.64721936593140 0.71598102275018 95.960 > 2 29 Mo 0.00000000000000 0.35278063406860 0.28401897724982 95.960 > 3 30 Mo 0.00000000000000 0.35278063406860 0.78401897724982 95.960 > 3 31 Mo 0.00000000000000 0.85278063406860 0.46598102275018 95.960 > 4 32 Mo 0.00000000000000 0.85278063406860 0.96598102275018 95.960 > 4 33 Mo 0.00000000000000 0.06805973988269 0.42638668882372 95.960 > 5 34 Mo 0.00000000000000 0.06805973988269 0.92638668882372 95.960 > 5 35 Mo 0.37437299547697 0.50000000000000 0.00000000000000 95.960 > 6 36 Mo 0.37437299547697 0.50000000000000 0.50000000000000 95.960 > 6 37 Mo 0.00000000000000 0.43194026011731 0.17638668882372 95.960 > 7 38 Mo 0.00000000000000 0.43194026011731 0.67638668882372 95.960 > 7 39 Mo 0.00000000000000 0.93194026011731 0.07361331117628 95.960 > 8 40 Mo 0.00000000000000 0.93194026011731 0.57361331117628 95.960 > 8 41 Mo 0.00000000000000 0.14721936593140 0.03401897724982 95.960 > 9 42 Mo 0.00000000000000 0.14721936593140 0.53401897724982 95.960 > 9 43 Mo 0.62562700452303 0.50000000000000 0.00000000000000 95.960 > 10 44 Mo 0.62562700452303 0.50000000000000 0.50000000000000 95.960 > 10 45 Mo 0.00000000000000 0.56805973988269 0.32361331117628 95.960 > 11 46 Mo 0.00000000000000 0.56805973988269 0.82361331117628 95.960 > 11 47 Mo 0.87437299547697 0.50000000000000 0.25000000000000 95.960 > 12 48 Mo 0.87437299547697 0.50000000000000 0.75000000000000 95.960 > 12 *49 Cl 0.11771052521421 0.92481704768073 0.39804703457257 35.453 > 13 50 Cl 0.11771052521421 0.92481704768073 0.89804703457257 35.453 > 13 *51 Cl 0.38226243585474 0.20385892013074 0.28757959050424 35.453 > 14 52 Cl 0.38226243585474 0.20385892013074 0.78757959050424 35.453 > 14 53 Cl 0.38226243585474 0.29614107986927 0.03757959050424 35.453 > 15 54 Cl 0.38226243585474 0.29614107986927 0.53757959050424 35.453 > 15 *55 Cl 0.50000000000000 0.14784565376441 0.42609027487553 35.453 > 16 56 Cl 0.50000000000000 0.14784565376441 0.92609027487553 35.453 > 16 57 Cl 0.88228947478579 0.92481704768073 0.39804703457257 35.453 > 17 58 Cl 0.88228947478579 0.92481704768073 0.89804703457257 35.453 > 17 59 Cl 0.61773756414526 0.29614107986927 0.03757959050424 35.453 > 18 60 Cl 0.61773756414526 0.29614107986927 0.53757959050424 35.453 > 18 61 Cl 0.11771052521421 0.07518295231927 0.10195296542743 35.453 > 19 62 Cl 0.11771052521421 0.07518295231927 0.60195296542743 35.453 > 19 *63 Cl 0.71283790958159 0.00000000000000 0.00000000000000 35.453 > 20 64 Cl 0.71283790958159 0.00000000000000 0.50000000000000 35.453 > 20 65 Cl 0.50000000000000 0.85215434623559 0.07390972512447 35.453 > 21 66 Cl 0.50000000000000 0.85215434623559 0.57390972512447 35.453 > 21 67 Cl 0.21283790958159 0.00000000000000 0.25000000000000 35.453 > 22 68 Cl 0.21283790958159 0.00000000000000 0.75000000000000 35.453 > 22 69 Cl 0.50000000000000 0.64784565376441 0.32390972512447 35.453 > 23 70 Cl 0.50000000000000 0.64784565376441 0.82390972512447 35.453 > 23 71 Cl 0.61771052521421 0.92481704768073 0.35195296542743 35.453 > 24 72 Cl 0.61771052521421 0.92481704768073 0.85195296542743 35.453 > 24 73 Cl 0.61773756414526 0.79614107986926 0.21242040949576 35.453 > 25 74 Cl 0.61773756414526 0.79614107986926 0.71242040949576 35.453 > 25 75 Cl 0.61773756414526 0.20385892013074 0.28757959050424 35.453 > 26 76 Cl 0.61773756414526 0.20385892013074 0.78757959050424 35.453 > 26 77 Cl 0.38226243585474 0.70385892013074 0.46242040949576 35.453 > 27 78 Cl 0.38226243585474 0.70385892013074 0.96242040949576 35.453 > 27 79 Cl 0.38226243585474 0.79614107986926 0.21242040949576 35.453 > 28 80 Cl 0.38226243585474 0.79614107986926 0.71242040949576 35.453 > 28 81 Cl 0.61771052521421 0.07518295231927 0.14804703457257 35.453 > 29 82 Cl 0.61771052521421 0.07518295231927 0.64804703457257 35.453 > 29 83 Cl 0.88228947478579 0.07518295231927 0.10195296542743 35.453 > 30 84 Cl 0.88228947478579 0.07518295231927 0.60195296542743 35.453 > 30 85 Cl 0.28716209041841 0.00000000000000 0.00000000000000 35.453 > 31 86 Cl 0.28716209041841 0.00000000000000 0.50000000000000 35.453 > 31 87 Cl 0.61773756414526 0.70385892013074 0.46242040949576 35.453 > 32 88 Cl 0.61773756414526 0.70385892013074 0.96242040949576 35.453 > 32 89 Cl 0.78716209041841 0.00000000000000 0.25000000000000 35.453 > 33 90 Cl 0.78716209041841 0.00000000000000 0.75000000000000 35.453 > 33 91 Cl 0.50000000000000 0.35215434623559 0.17609027487553 35.453 > 34 92 Cl 0.50000000000000 0.35215434623559 0.67609027487553 35.453 > 34 93 Cl 0.38228947478579 0.07518295231927 0.14804703457257 35.453 > 35 94 Cl 0.38228947478579 0.07518295231927 0.64804703457257 35.453 > 35 95 Cl 0.38228947478579 0.92481704768073 0.35195296542743 35.453 > 36 96 Cl 0.38228947478579 0.92481704768073 0.85195296542743 35.453 > 36 97 Cl 0.61771052521421 0.42481704768073 0.39804703457257 35.453 > 13 98 Cl 0.61771052521421 0.42481704768073 0.89804703457257 35.453 > 13 99 Cl 0.88226243585474 0.70385892013074 0.28757959050424 35.453 > 14 100 Cl 0.88226243585474 0.70385892013074 0.78757959050424 35.453 > 14 101 Cl 0.88226243585474 0.79614107986926 0.03757959050424 35.453 > 15 102 Cl 0.88226243585474 0.79614107986926 0.53757959050424 35.453 > 15 103 Cl 0.00000000000000 0.64784565376441 0.42609027487553 35.453 > 16 104 Cl 0.00000000000000 0.64784565376441 0.92609027487553 35.453 > 16 105 Cl 0.38228947478579 0.42481704768073 0.39804703457257 35.453 > 17 106 Cl 0.38228947478579 0.42481704768073 0.89804703457257 35.453 > 17 107 Cl 0.11773756414526 0.79614107986926 0.03757959050424 35.453 > 18 108 Cl 0.11773756414526 0.79614107986926 0.53757959050424 35.453 > 18 109 Cl 0.61771052521421 0.57518295231927 0.10195296542743 35.453 > 19 110 Cl 0.61771052521421 0.57518295231927 0.60195296542743 35.453 > 19 111 Cl 0.21283790958159 0.50000000000000 0.00000000000000 35.453 > 20 112 Cl 0.21283790958159 0.50000000000000 0.50000000000000 35.453 > 20 113 Cl 0.00000000000000 0.35215434623559 0.07390972512447 35.453 > 21 114 Cl 0.00000000000000 0.35215434623559 0.57390972512447 35.453 > 21 115 Cl 0.71283790958159 0.50000000000000 0.25000000000000 35.453 > 22 116 Cl 0.71283790958159 0.50000000000000 0.75000000000000 35.453 > 22 117 Cl 0.00000000000000 0.14784565376441 0.32390972512447 35.453 > 23 118 Cl 0.00000000000000 0.14784565376441 0.82390972512447 35.453 > 23 119 Cl 0.11771052521421 0.42481704768073 0.35195296542743 35.453 > 24 120 Cl 0.11771052521421 0.42481704768073 0.85195296542743 35.453 > 24 121 Cl 0.11773756414526 0.29614107986927 0.21242040949576 35.453 > 25 122 Cl 0.11773756414526 0.29614107986927 0.71242040949576 35.453 > 25 123 Cl 0.11773756414526 0.70385892013074 0.28757959050424 35.453 > 26 124 Cl 0.11773756414526 0.70385892013074 0.78757959050424 35.453 > 26 125 Cl 0.88226243585474 0.20385892013074 0.46242040949576 35.453 > 27 126 Cl 0.88226243585474 0.20385892013074 0.96242040949576 35.453 > 27 127 Cl 0.88226243585474 0.29614107986927 0.21242040949576 35.453 > 28 128 Cl 0.88226243585474 0.29614107986927 0.71242040949576 35.453 > 28 129 Cl 0.11771052521421 0.57518295231927 0.14804703457257 35.453 > 29 130 Cl 0.11771052521421 0.57518295231927 0.64804703457257 35.453 > 29 131 Cl 0.38228947478579 0.57518295231927 0.10195296542743 35.453 > 30 132 Cl 0.38228947478579 0.57518295231927 0.60195296542743 35.453 > 30 133 Cl 0.78716209041841 0.50000000000000 0.00000000000000 35.453 > 31 134 Cl 0.78716209041841 0.50000000000000 0.50000000000000 35.453 > 31 135 Cl 0.11773756414526 0.20385892013074 0.46242040949576 35.453 > 32 136 Cl 0.11773756414526 0.20385892013074 0.96242040949576 35.453 > 32 137 Cl 0.28716209041841 0.50000000000000 0.25000000000000 35.453 > 33 138 Cl 0.28716209041841 0.50000000000000 0.75000000000000 35.453 > 33 139 Cl 0.00000000000000 0.85215434623559 0.17609027487553 35.453 > 34 140 Cl 0.00000000000000 0.85215434623559 0.67609027487553 35.453 > 34 141 Cl 0.88228947478579 0.57518295231927 0.14804703457257 35.453 > 35 142 Cl 0.88228947478579 0.57518295231927 0.64804703457257 35.453 > 35 143 Cl 0.88228947478579 0.42481704768073 0.35195296542743 35.453 > 36 144 Cl 0.88228947478579 0.42481704768073 0.85195296542743 35.453 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8853023 0.0000000 0.0000000 0.0000000 4.2358413 0.0000000 0.0000000 0.0000000 4.2411273 -------------------------- Born effective charges -------------------------- 1 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 -0.1181271 -0.0000000 0.1081388 0.8398339 2 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 -0.3178209 -0.0000000 -0.8611084 1.0687517 3 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 -0.3178209 -0.0000000 -0.8611084 1.0687517 4 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 0.3178209 -0.0000000 0.8611084 1.0687517 5 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 -0.8703140 -0.0000000 -0.3063712 1.6748996 6 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 0.1181271 -0.0000000 -0.1081388 0.8398339 7 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 0.8703140 -0.0000000 0.3063712 1.6748996 8 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 -0.8703140 -0.0000000 -0.3063712 1.6748996 9 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 0.3178209 -0.0000000 0.8611084 1.0687517 10 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 0.1181271 -0.0000000 -0.1081388 0.8398339 11 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 0.8703140 -0.0000000 0.3063712 1.6748996 12 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 -0.1181271 -0.0000000 0.1081388 0.8398339 13 Cl -0.3758884 0.1499592 0.2083200 0.1457431 -0.2091080 -0.1730760 0.2361911 -0.1908834 -0.5176344 14 Cl -0.3729625 0.2013243 0.1448233 0.2367112 -0.5133855 -0.1892449 0.1424080 -0.1697580 -0.2092314 15 Cl -0.3729625 -0.2013243 0.1448233 -0.2367112 -0.5133855 0.1892449 0.1424080 0.1697580 -0.2092314 16 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 -1.6370633 -0.0000000 -1.6367800 -1.7533137 17 Cl -0.3758884 -0.1499592 -0.2083200 -0.1457431 -0.2091080 -0.1730760 -0.2361911 -0.1908834 -0.5176344 18 Cl -0.3729625 0.2013243 -0.1448233 0.2367112 -0.5133855 0.1892449 -0.1424080 0.1697580 -0.2092314 19 Cl -0.3758884 -0.1499592 -0.2083200 -0.1457431 -0.2091080 -0.1730760 -0.2361911 -0.1908834 -0.5176344 20 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 -0.0542508 -0.0000000 -0.0147623 -0.3764400 21 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 -1.6370633 -0.0000000 -1.6367800 -1.7533137 22 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 0.0542508 -0.0000000 0.0147623 -0.3764400 23 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 1.6370633 -0.0000000 1.6367800 -1.7533137 24 Cl -0.3758884 0.1499592 -0.2083200 0.1457431 -0.2091080 0.1730760 -0.2361911 0.1908834 -0.5176344 25 Cl -0.3729625 0.2013243 0.1448233 0.2367112 -0.5133855 -0.1892449 0.1424080 -0.1697580 -0.2092314 26 Cl -0.3729625 -0.2013243 -0.1448233 -0.2367112 -0.5133855 -0.1892449 -0.1424080 -0.1697580 -0.2092314 27 Cl -0.3729625 0.2013243 -0.1448233 0.2367112 -0.5133855 0.1892449 -0.1424080 0.1697580 -0.2092314 28 Cl -0.3729625 -0.2013243 -0.1448233 -0.2367112 -0.5133855 -0.1892449 -0.1424080 -0.1697580 -0.2092314 29 Cl -0.3758884 -0.1499592 0.2083200 -0.1457431 -0.2091080 0.1730760 0.2361911 0.1908834 -0.5176344 30 Cl -0.3758884 0.1499592 0.2083200 0.1457431 -0.2091080 -0.1730760 0.2361911 -0.1908834 -0.5176344 31 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 -0.0542508 -0.0000000 -0.0147623 -0.3764400 32 Cl -0.3729625 -0.2013243 0.1448233 -0.2367112 -0.5133855 0.1892449 0.1424080 0.1697580 -0.2092314 33 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 0.0542508 -0.0000000 0.0147623 -0.3764400 34 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 1.6370633 -0.0000000 1.6367800 -1.7533137 35 Cl -0.3758884 0.1499592 -0.2083200 0.1457431 -0.2091080 0.1730760 -0.2361911 0.1908834 -0.5176344 36 Cl -0.3758884 -0.1499592 0.2083200 -0.1457431 -0.2091080 0.1730760 0.2361911 0.1908834 -0.5176344 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 29916/29916 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3122 Number of blocks in projector: 3122 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: 736 Use submatrix version of eigh solver. (1) Block: 500 / 736 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 736 / 736 (1) 226 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 58 eigenvectors found. (2) Complementary block size: 10 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 56 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 422 Use standard eigh solver. Tree of FC basis block matrices: - (3122, 3079), data: False |-- (422, 415), data: True |-- (422, 415), data: True |-- (422, 415), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 8), data: (560, 12) @ (12, 8) |-- (60, 56), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 6), data: (560, 10) @ (10, 6) |-- (60, 58), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (736, 722), data: False |-- (736, 10), data: (736, 24) @ (24, 10) |-- (236, 226), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 236), data: True |-- (250, 237), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.031 Solver_block: 200 / 560 - Time: 0.958 Solver_block: 300 / 560 - Time: 0.963 Solver_block: 400 / 560 - Time: 0.962 Solver_block: 500 / 560 - Time: 0.960 Solver_block: 560 / 560 - Time: 0.656 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.696 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 29916/29916 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3122 Number of blocks in projector: 3122 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: 736 Use submatrix version of eigh solver. (1) Block: 500 / 736 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 736 / 736 (1) 226 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 58 eigenvectors found. (2) Complementary block size: 10 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 56 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 422 Use standard eigh solver. Tree of FC basis block matrices: - (3122, 3079), data: False |-- (422, 415), data: True |-- (422, 415), data: True |-- (422, 415), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 8), data: (560, 12) @ (12, 8) |-- (60, 56), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 6), data: (560, 10) @ (10, 6) |-- (60, 58), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (736, 722), data: False |-- (736, 10), data: (736, 24) @ (24, 10) |-- (236, 226), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 236), data: True |-- (250, 237), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:22:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:22:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.325581170000000 -5.641573560000000 0.000000000000000 b 7.325581170000000 5.641573560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.281879639999998 Atomic positions (fractional): 1 Mo 0.62562700452303 0.62562700452303 0.50000000000000 95.960 2 Mo 0.35278063406860 0.64721936593140 0.43196204550035 95.960 3 Mo 0.64721936593140 0.35278063406860 0.56803795449965 95.960 4 Mo 0.14721936593140 0.85278063406860 0.93196204550035 95.960 5 Mo 0.93194026011731 0.06805973988269 0.85277337764744 95.960 6 Mo 0.87437299547697 0.87437299547697 0.00000000000000 95.960 7 Mo 0.56805973988269 0.43194026011731 0.35277337764744 95.960 8 Mo 0.06805973988269 0.93194026011731 0.14722662235255 95.960 9 Mo 0.85278063406860 0.14721936593140 0.06803795449965 95.960 10 Mo 0.12562700452303 0.12562700452303 0.00000000000000 95.960 11 Mo 0.43194026011731 0.56805973988269 0.64722662235256 95.960 12 Mo 0.37437299547697 0.37437299547697 0.50000000000000 95.960 13 Cl 0.19289347753349 0.04252757289494 0.79609406914514 35.453 14 Cl 0.17840351572400 0.58612135598547 0.57515918100848 35.453 15 Cl 0.08612135598547 0.67840351572400 0.07515918100848 35.453 16 Cl 0.35215434623559 0.64784565376441 0.85218054975106 35.453 17 Cl 0.95747242710506 0.80710652246651 0.79609406914514 35.453 18 Cl 0.32159648427600 0.91387864401453 0.07515918100848 35.453 19 Cl 0.04252757289494 0.19289347753349 0.20390593085486 35.453 20 Cl 0.71283790958159 0.71283790958159 0.00000000000000 35.453 21 Cl 0.64784565376441 0.35215434623559 0.14781945024894 35.453 22 Cl 0.21283790958159 0.21283790958159 0.50000000000000 35.453 23 Cl 0.85215434623559 0.14784565376441 0.64781945024894 35.453 24 Cl 0.69289347753349 0.54252757289494 0.70390593085486 35.453 25 Cl 0.82159648427600 0.41387864401453 0.42484081899152 35.453 26 Cl 0.41387864401453 0.82159648427600 0.57515918100848 35.453 27 Cl 0.67840351572400 0.08612135598547 0.92484081899152 35.453 28 Cl 0.58612135598547 0.17840351572400 0.42484081899152 35.453 29 Cl 0.54252757289494 0.69289347753349 0.29609406914514 35.453 30 Cl 0.80710652246651 0.95747242710506 0.20390593085486 35.453 31 Cl 0.28716209041841 0.28716209041841 0.00000000000000 35.453 32 Cl 0.91387864401453 0.32159648427600 0.92484081899152 35.453 33 Cl 0.78716209041841 0.78716209041841 0.50000000000000 35.453 34 Cl 0.14784565376441 0.85215434623559 0.35218054975106 35.453 35 Cl 0.30710652246651 0.45747242710506 0.29609406914514 35.453 36 Cl 0.45747242710506 0.30710652246651 0.70390593085486 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.651162340000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.283147120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 22.563759279999996 Atomic positions (fractional): 1 Mo 0.62562700452303 0.00000000000000 0.25000000000000 95.960 > 1 2 Mo 0.62562700452303 0.00000000000000 0.75000000000000 95.960 > 1 3 Mo 0.50000000000000 0.14721936593140 0.21598102275018 95.960 > 3 4 Mo 0.50000000000000 0.14721936593140 0.71598102275018 95.960 > 3 5 Mo 0.50000000000000 0.85278063406860 0.28401897724982 95.960 > 5 6 Mo 0.50000000000000 0.85278063406860 0.78401897724982 95.960 > 5 7 Mo 0.50000000000000 0.35278063406860 0.46598102275018 95.960 > 7 8 Mo 0.50000000000000 0.35278063406860 0.96598102275018 95.960 > 7 9 Mo 0.50000000000000 0.56805973988269 0.42638668882372 95.960 > 9 10 Mo 0.50000000000000 0.56805973988269 0.92638668882372 95.960 > 9 11 Mo 0.87437299547697 0.00000000000000 0.00000000000000 95.960 > 11 12 Mo 0.87437299547697 0.00000000000000 0.50000000000000 95.960 > 11 13 Mo 0.50000000000000 0.93194026011731 0.17638668882372 95.960 > 13 14 Mo 0.50000000000000 0.93194026011731 0.67638668882372 95.960 > 13 15 Mo 0.50000000000000 0.43194026011731 0.07361331117628 95.960 > 15 16 Mo 0.50000000000000 0.43194026011731 0.57361331117628 95.960 > 15 17 Mo 0.50000000000000 0.64721936593140 0.03401897724982 95.960 > 17 18 Mo 0.50000000000000 0.64721936593140 0.53401897724982 95.960 > 17 19 Mo 0.12562700452303 0.00000000000000 0.00000000000000 95.960 > 19 20 Mo 0.12562700452303 0.00000000000000 0.50000000000000 95.960 > 19 21 Mo 0.50000000000000 0.06805973988269 0.32361331117628 95.960 > 21 22 Mo 0.50000000000000 0.06805973988269 0.82361331117628 95.960 > 21 23 Mo 0.37437299547697 0.00000000000000 0.25000000000000 95.960 > 23 24 Mo 0.37437299547697 0.00000000000000 0.75000000000000 95.960 > 23 25 Mo 0.12562700452303 0.50000000000000 0.25000000000000 95.960 > 1 26 Mo 0.12562700452303 0.50000000000000 0.75000000000000 95.960 > 1 27 Mo 0.00000000000000 0.64721936593140 0.21598102275018 95.960 > 3 28 Mo 0.00000000000000 0.64721936593140 0.71598102275018 95.960 > 3 29 Mo 0.00000000000000 0.35278063406860 0.28401897724982 95.960 > 5 30 Mo 0.00000000000000 0.35278063406860 0.78401897724982 95.960 > 5 31 Mo 0.00000000000000 0.85278063406860 0.46598102275018 95.960 > 7 32 Mo 0.00000000000000 0.85278063406860 0.96598102275018 95.960 > 7 33 Mo 0.00000000000000 0.06805973988269 0.42638668882372 95.960 > 9 34 Mo 0.00000000000000 0.06805973988269 0.92638668882372 95.960 > 9 35 Mo 0.37437299547697 0.50000000000000 0.00000000000000 95.960 > 11 36 Mo 0.37437299547697 0.50000000000000 0.50000000000000 95.960 > 11 37 Mo 0.00000000000000 0.43194026011731 0.17638668882372 95.960 > 13 38 Mo 0.00000000000000 0.43194026011731 0.67638668882372 95.960 > 13 39 Mo 0.00000000000000 0.93194026011731 0.07361331117628 95.960 > 15 40 Mo 0.00000000000000 0.93194026011731 0.57361331117628 95.960 > 15 41 Mo 0.00000000000000 0.14721936593140 0.03401897724982 95.960 > 17 42 Mo 0.00000000000000 0.14721936593140 0.53401897724982 95.960 > 17 43 Mo 0.62562700452303 0.50000000000000 0.00000000000000 95.960 > 19 44 Mo 0.62562700452303 0.50000000000000 0.50000000000000 95.960 > 19 45 Mo 0.00000000000000 0.56805973988269 0.32361331117628 95.960 > 21 46 Mo 0.00000000000000 0.56805973988269 0.82361331117628 95.960 > 21 47 Mo 0.87437299547697 0.50000000000000 0.25000000000000 95.960 > 23 48 Mo 0.87437299547697 0.50000000000000 0.75000000000000 95.960 > 23 49 Cl 0.11771052521421 0.92481704768073 0.39804703457257 35.453 > 49 50 Cl 0.11771052521421 0.92481704768073 0.89804703457257 35.453 > 49 51 Cl 0.38226243585474 0.20385892013074 0.28757959050424 35.453 > 51 52 Cl 0.38226243585474 0.20385892013074 0.78757959050424 35.453 > 51 53 Cl 0.38226243585474 0.29614107986927 0.03757959050424 35.453 > 53 54 Cl 0.38226243585474 0.29614107986927 0.53757959050424 35.453 > 53 55 Cl 0.50000000000000 0.14784565376441 0.42609027487553 35.453 > 55 56 Cl 0.50000000000000 0.14784565376441 0.92609027487553 35.453 > 55 57 Cl 0.88228947478579 0.92481704768073 0.39804703457257 35.453 > 57 58 Cl 0.88228947478579 0.92481704768073 0.89804703457257 35.453 > 57 59 Cl 0.61773756414526 0.29614107986927 0.03757959050424 35.453 > 59 60 Cl 0.61773756414526 0.29614107986927 0.53757959050424 35.453 > 59 61 Cl 0.11771052521421 0.07518295231927 0.10195296542743 35.453 > 61 62 Cl 0.11771052521421 0.07518295231927 0.60195296542743 35.453 > 61 63 Cl 0.71283790958159 0.00000000000000 0.00000000000000 35.453 > 63 64 Cl 0.71283790958159 0.00000000000000 0.50000000000000 35.453 > 63 65 Cl 0.50000000000000 0.85215434623559 0.07390972512447 35.453 > 65 66 Cl 0.50000000000000 0.85215434623559 0.57390972512447 35.453 > 65 67 Cl 0.21283790958159 0.00000000000000 0.25000000000000 35.453 > 67 68 Cl 0.21283790958159 0.00000000000000 0.75000000000000 35.453 > 67 69 Cl 0.50000000000000 0.64784565376441 0.32390972512447 35.453 > 69 70 Cl 0.50000000000000 0.64784565376441 0.82390972512447 35.453 > 69 71 Cl 0.61771052521421 0.92481704768073 0.35195296542743 35.453 > 71 72 Cl 0.61771052521421 0.92481704768073 0.85195296542743 35.453 > 71 73 Cl 0.61773756414526 0.79614107986926 0.21242040949576 35.453 > 73 74 Cl 0.61773756414526 0.79614107986926 0.71242040949576 35.453 > 73 75 Cl 0.61773756414526 0.20385892013074 0.28757959050424 35.453 > 75 76 Cl 0.61773756414526 0.20385892013074 0.78757959050424 35.453 > 75 77 Cl 0.38226243585474 0.70385892013074 0.46242040949576 35.453 > 77 78 Cl 0.38226243585474 0.70385892013074 0.96242040949576 35.453 > 77 79 Cl 0.38226243585474 0.79614107986926 0.21242040949576 35.453 > 79 80 Cl 0.38226243585474 0.79614107986926 0.71242040949576 35.453 > 79 81 Cl 0.61771052521421 0.07518295231927 0.14804703457257 35.453 > 81 82 Cl 0.61771052521421 0.07518295231927 0.64804703457257 35.453 > 81 83 Cl 0.88228947478579 0.07518295231927 0.10195296542743 35.453 > 83 84 Cl 0.88228947478579 0.07518295231927 0.60195296542743 35.453 > 83 85 Cl 0.28716209041841 0.00000000000000 0.00000000000000 35.453 > 85 86 Cl 0.28716209041841 0.00000000000000 0.50000000000000 35.453 > 85 87 Cl 0.61773756414526 0.70385892013074 0.46242040949576 35.453 > 87 88 Cl 0.61773756414526 0.70385892013074 0.96242040949576 35.453 > 87 89 Cl 0.78716209041841 0.00000000000000 0.25000000000000 35.453 > 89 90 Cl 0.78716209041841 0.00000000000000 0.75000000000000 35.453 > 89 91 Cl 0.50000000000000 0.35215434623559 0.17609027487553 35.453 > 91 92 Cl 0.50000000000000 0.35215434623559 0.67609027487553 35.453 > 91 93 Cl 0.38228947478579 0.07518295231927 0.14804703457257 35.453 > 93 94 Cl 0.38228947478579 0.07518295231927 0.64804703457257 35.453 > 93 95 Cl 0.38228947478579 0.92481704768073 0.35195296542743 35.453 > 95 96 Cl 0.38228947478579 0.92481704768073 0.85195296542743 35.453 > 95 97 Cl 0.61771052521421 0.42481704768073 0.39804703457257 35.453 > 49 98 Cl 0.61771052521421 0.42481704768073 0.89804703457257 35.453 > 49 99 Cl 0.88226243585474 0.70385892013074 0.28757959050424 35.453 > 51 100 Cl 0.88226243585474 0.70385892013074 0.78757959050424 35.453 > 51 101 Cl 0.88226243585474 0.79614107986926 0.03757959050424 35.453 > 53 102 Cl 0.88226243585474 0.79614107986926 0.53757959050424 35.453 > 53 103 Cl 0.00000000000000 0.64784565376441 0.42609027487553 35.453 > 55 104 Cl 0.00000000000000 0.64784565376441 0.92609027487553 35.453 > 55 105 Cl 0.38228947478579 0.42481704768073 0.39804703457257 35.453 > 57 106 Cl 0.38228947478579 0.42481704768073 0.89804703457257 35.453 > 57 107 Cl 0.11773756414526 0.79614107986926 0.03757959050424 35.453 > 59 108 Cl 0.11773756414526 0.79614107986926 0.53757959050424 35.453 > 59 109 Cl 0.61771052521421 0.57518295231927 0.10195296542743 35.453 > 61 110 Cl 0.61771052521421 0.57518295231927 0.60195296542743 35.453 > 61 111 Cl 0.21283790958159 0.50000000000000 0.00000000000000 35.453 > 63 112 Cl 0.21283790958159 0.50000000000000 0.50000000000000 35.453 > 63 113 Cl 0.00000000000000 0.35215434623559 0.07390972512447 35.453 > 65 114 Cl 0.00000000000000 0.35215434623559 0.57390972512447 35.453 > 65 115 Cl 0.71283790958159 0.50000000000000 0.25000000000000 35.453 > 67 116 Cl 0.71283790958159 0.50000000000000 0.75000000000000 35.453 > 67 117 Cl 0.00000000000000 0.14784565376441 0.32390972512447 35.453 > 69 118 Cl 0.00000000000000 0.14784565376441 0.82390972512447 35.453 > 69 119 Cl 0.11771052521421 0.42481704768073 0.35195296542743 35.453 > 71 120 Cl 0.11771052521421 0.42481704768073 0.85195296542743 35.453 > 71 121 Cl 0.11773756414526 0.29614107986927 0.21242040949576 35.453 > 73 122 Cl 0.11773756414526 0.29614107986927 0.71242040949576 35.453 > 73 123 Cl 0.11773756414526 0.70385892013074 0.28757959050424 35.453 > 75 124 Cl 0.11773756414526 0.70385892013074 0.78757959050424 35.453 > 75 125 Cl 0.88226243585474 0.20385892013074 0.46242040949576 35.453 > 77 126 Cl 0.88226243585474 0.20385892013074 0.96242040949576 35.453 > 77 127 Cl 0.88226243585474 0.29614107986927 0.21242040949576 35.453 > 79 128 Cl 0.88226243585474 0.29614107986927 0.71242040949576 35.453 > 79 129 Cl 0.11771052521421 0.57518295231927 0.14804703457257 35.453 > 81 130 Cl 0.11771052521421 0.57518295231927 0.64804703457257 35.453 > 81 131 Cl 0.38228947478579 0.57518295231927 0.10195296542743 35.453 > 83 132 Cl 0.38228947478579 0.57518295231927 0.60195296542743 35.453 > 83 133 Cl 0.78716209041841 0.50000000000000 0.00000000000000 35.453 > 85 134 Cl 0.78716209041841 0.50000000000000 0.50000000000000 35.453 > 85 135 Cl 0.11773756414526 0.20385892013074 0.46242040949576 35.453 > 87 136 Cl 0.11773756414526 0.20385892013074 0.96242040949576 35.453 > 87 137 Cl 0.28716209041841 0.50000000000000 0.25000000000000 35.453 > 89 138 Cl 0.28716209041841 0.50000000000000 0.75000000000000 35.453 > 89 139 Cl 0.00000000000000 0.85215434623559 0.17609027487553 35.453 > 91 140 Cl 0.00000000000000 0.85215434623559 0.67609027487553 35.453 > 91 141 Cl 0.88228947478579 0.57518295231927 0.14804703457257 35.453 > 93 142 Cl 0.88228947478579 0.57518295231927 0.64804703457257 35.453 > 93 143 Cl 0.88228947478579 0.42481704768073 0.35195296542743 35.453 > 95 144 Cl 0.88228947478579 0.42481704768073 0.85195296542743 35.453 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8853023 0.0000000 0.0000000 0.0000000 4.2358413 0.0000000 0.0000000 0.0000000 4.2411273 -------------------------- Born effective charges -------------------------- 1 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 -0.1181271 -0.0000000 0.1081388 0.8398339 2 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 -0.3178209 -0.0000000 -0.8611084 1.0687517 3 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 -0.3178209 -0.0000000 -0.8611084 1.0687517 4 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 0.3178209 -0.0000000 0.8611084 1.0687517 5 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 -0.8703140 -0.0000000 -0.3063712 1.6748996 6 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 0.1181271 -0.0000000 -0.1081388 0.8398339 7 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 0.8703140 -0.0000000 0.3063712 1.6748996 8 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 -0.8703140 -0.0000000 -0.3063712 1.6748996 9 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 0.3178209 -0.0000000 0.8611084 1.0687517 10 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 0.1181271 -0.0000000 -0.1081388 0.8398339 11 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 0.8703140 -0.0000000 0.3063712 1.6748996 12 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 -0.1181271 -0.0000000 0.1081388 0.8398339 13 Cl -0.3758884 0.1499592 0.2083200 0.1457431 -0.2091080 -0.1730760 0.2361911 -0.1908834 -0.5176344 14 Cl -0.3729625 0.2013243 0.1448233 0.2367112 -0.5133855 -0.1892449 0.1424080 -0.1697580 -0.2092314 15 Cl -0.3729625 -0.2013243 0.1448233 -0.2367112 -0.5133855 0.1892449 0.1424080 0.1697580 -0.2092314 16 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 -1.6370633 -0.0000000 -1.6367800 -1.7533137 17 Cl -0.3758884 -0.1499592 -0.2083200 -0.1457431 -0.2091080 -0.1730760 -0.2361911 -0.1908834 -0.5176344 18 Cl -0.3729625 0.2013243 -0.1448233 0.2367112 -0.5133855 0.1892449 -0.1424080 0.1697580 -0.2092314 19 Cl -0.3758884 -0.1499592 -0.2083200 -0.1457431 -0.2091080 -0.1730760 -0.2361911 -0.1908834 -0.5176344 20 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 -0.0542508 -0.0000000 -0.0147623 -0.3764400 21 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 -1.6370633 -0.0000000 -1.6367800 -1.7533137 22 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 0.0542508 -0.0000000 0.0147623 -0.3764400 23 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 1.6370633 -0.0000000 1.6367800 -1.7533137 24 Cl -0.3758884 0.1499592 -0.2083200 0.1457431 -0.2091080 0.1730760 -0.2361911 0.1908834 -0.5176344 25 Cl -0.3729625 0.2013243 0.1448233 0.2367112 -0.5133855 -0.1892449 0.1424080 -0.1697580 -0.2092314 26 Cl -0.3729625 -0.2013243 -0.1448233 -0.2367112 -0.5133855 -0.1892449 -0.1424080 -0.1697580 -0.2092314 27 Cl -0.3729625 0.2013243 -0.1448233 0.2367112 -0.5133855 0.1892449 -0.1424080 0.1697580 -0.2092314 28 Cl -0.3729625 -0.2013243 -0.1448233 -0.2367112 -0.5133855 -0.1892449 -0.1424080 -0.1697580 -0.2092314 29 Cl -0.3758884 -0.1499592 0.2083200 -0.1457431 -0.2091080 0.1730760 0.2361911 0.1908834 -0.5176344 30 Cl -0.3758884 0.1499592 0.2083200 0.1457431 -0.2091080 -0.1730760 0.2361911 -0.1908834 -0.5176344 31 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 -0.0542508 -0.0000000 -0.0147623 -0.3764400 32 Cl -0.3729625 -0.2013243 0.1448233 -0.2367112 -0.5133855 0.1892449 0.1424080 0.1697580 -0.2092314 33 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 0.0542508 -0.0000000 0.0147623 -0.3764400 34 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 1.6370633 -0.0000000 1.6367800 -1.7533137 35 Cl -0.3758884 0.1499592 -0.2083200 0.1457431 -0.2091080 0.1730760 -0.2361911 0.1908834 -0.5176344 36 Cl -0.3758884 -0.1499592 0.2083200 -0.1457431 -0.2091080 0.1730760 0.2361911 0.1908834 -0.5176344 ---------------------------------------------------------------------------- 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[ 3, 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 51, 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 63, 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: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:22:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:22:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.325581170000000 -5.641573560000000 0.000000000000000 b 7.325581170000000 5.641573560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.281879639999998 Atomic positions (fractional): 1 Mo 0.62562700452303 0.62562700452303 0.50000000000000 95.960 2 Mo 0.35278063406860 0.64721936593140 0.43196204550035 95.960 3 Mo 0.64721936593140 0.35278063406860 0.56803795449965 95.960 4 Mo 0.14721936593140 0.85278063406860 0.93196204550035 95.960 5 Mo 0.93194026011731 0.06805973988269 0.85277337764744 95.960 6 Mo 0.87437299547697 0.87437299547697 0.00000000000000 95.960 7 Mo 0.56805973988269 0.43194026011731 0.35277337764744 95.960 8 Mo 0.06805973988269 0.93194026011731 0.14722662235255 95.960 9 Mo 0.85278063406860 0.14721936593140 0.06803795449965 95.960 10 Mo 0.12562700452303 0.12562700452303 0.00000000000000 95.960 11 Mo 0.43194026011731 0.56805973988269 0.64722662235256 95.960 12 Mo 0.37437299547697 0.37437299547697 0.50000000000000 95.960 13 Cl 0.19289347753349 0.04252757289494 0.79609406914514 35.453 14 Cl 0.17840351572400 0.58612135598547 0.57515918100848 35.453 15 Cl 0.08612135598547 0.67840351572400 0.07515918100848 35.453 16 Cl 0.35215434623559 0.64784565376441 0.85218054975106 35.453 17 Cl 0.95747242710506 0.80710652246651 0.79609406914514 35.453 18 Cl 0.32159648427600 0.91387864401453 0.07515918100848 35.453 19 Cl 0.04252757289494 0.19289347753349 0.20390593085486 35.453 20 Cl 0.71283790958159 0.71283790958159 0.00000000000000 35.453 21 Cl 0.64784565376441 0.35215434623559 0.14781945024894 35.453 22 Cl 0.21283790958159 0.21283790958159 0.50000000000000 35.453 23 Cl 0.85215434623559 0.14784565376441 0.64781945024894 35.453 24 Cl 0.69289347753349 0.54252757289494 0.70390593085486 35.453 25 Cl 0.82159648427600 0.41387864401453 0.42484081899152 35.453 26 Cl 0.41387864401453 0.82159648427600 0.57515918100848 35.453 27 Cl 0.67840351572400 0.08612135598547 0.92484081899152 35.453 28 Cl 0.58612135598547 0.17840351572400 0.42484081899152 35.453 29 Cl 0.54252757289494 0.69289347753349 0.29609406914514 35.453 30 Cl 0.80710652246651 0.95747242710506 0.20390593085486 35.453 31 Cl 0.28716209041841 0.28716209041841 0.00000000000000 35.453 32 Cl 0.91387864401453 0.32159648427600 0.92484081899152 35.453 33 Cl 0.78716209041841 0.78716209041841 0.50000000000000 35.453 34 Cl 0.14784565376441 0.85215434623559 0.35218054975106 35.453 35 Cl 0.30710652246651 0.45747242710506 0.29609406914514 35.453 36 Cl 0.45747242710506 0.30710652246651 0.70390593085486 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.651162340000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.283147120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 22.563759279999996 Atomic positions (fractional): 1 Mo 0.62562700452303 0.00000000000000 0.25000000000000 95.960 > 1 2 Mo 0.62562700452303 0.00000000000000 0.75000000000000 95.960 > 1 3 Mo 0.50000000000000 0.14721936593140 0.21598102275018 95.960 > 3 4 Mo 0.50000000000000 0.14721936593140 0.71598102275018 95.960 > 3 5 Mo 0.50000000000000 0.85278063406860 0.28401897724982 95.960 > 5 6 Mo 0.50000000000000 0.85278063406860 0.78401897724982 95.960 > 5 7 Mo 0.50000000000000 0.35278063406860 0.46598102275018 95.960 > 7 8 Mo 0.50000000000000 0.35278063406860 0.96598102275018 95.960 > 7 9 Mo 0.50000000000000 0.56805973988269 0.42638668882372 95.960 > 9 10 Mo 0.50000000000000 0.56805973988269 0.92638668882372 95.960 > 9 11 Mo 0.87437299547697 0.00000000000000 0.00000000000000 95.960 > 11 12 Mo 0.87437299547697 0.00000000000000 0.50000000000000 95.960 > 11 13 Mo 0.50000000000000 0.93194026011731 0.17638668882372 95.960 > 13 14 Mo 0.50000000000000 0.93194026011731 0.67638668882372 95.960 > 13 15 Mo 0.50000000000000 0.43194026011731 0.07361331117628 95.960 > 15 16 Mo 0.50000000000000 0.43194026011731 0.57361331117628 95.960 > 15 17 Mo 0.50000000000000 0.64721936593140 0.03401897724982 95.960 > 17 18 Mo 0.50000000000000 0.64721936593140 0.53401897724982 95.960 > 17 19 Mo 0.12562700452303 0.00000000000000 0.00000000000000 95.960 > 19 20 Mo 0.12562700452303 0.00000000000000 0.50000000000000 95.960 > 19 21 Mo 0.50000000000000 0.06805973988269 0.32361331117628 95.960 > 21 22 Mo 0.50000000000000 0.06805973988269 0.82361331117628 95.960 > 21 23 Mo 0.37437299547697 0.00000000000000 0.25000000000000 95.960 > 23 24 Mo 0.37437299547697 0.00000000000000 0.75000000000000 95.960 > 23 25 Mo 0.12562700452303 0.50000000000000 0.25000000000000 95.960 > 1 26 Mo 0.12562700452303 0.50000000000000 0.75000000000000 95.960 > 1 27 Mo 0.00000000000000 0.64721936593140 0.21598102275018 95.960 > 3 28 Mo 0.00000000000000 0.64721936593140 0.71598102275018 95.960 > 3 29 Mo 0.00000000000000 0.35278063406860 0.28401897724982 95.960 > 5 30 Mo 0.00000000000000 0.35278063406860 0.78401897724982 95.960 > 5 31 Mo 0.00000000000000 0.85278063406860 0.46598102275018 95.960 > 7 32 Mo 0.00000000000000 0.85278063406860 0.96598102275018 95.960 > 7 33 Mo 0.00000000000000 0.06805973988269 0.42638668882372 95.960 > 9 34 Mo 0.00000000000000 0.06805973988269 0.92638668882372 95.960 > 9 35 Mo 0.37437299547697 0.50000000000000 0.00000000000000 95.960 > 11 36 Mo 0.37437299547697 0.50000000000000 0.50000000000000 95.960 > 11 37 Mo 0.00000000000000 0.43194026011731 0.17638668882372 95.960 > 13 38 Mo 0.00000000000000 0.43194026011731 0.67638668882372 95.960 > 13 39 Mo 0.00000000000000 0.93194026011731 0.07361331117628 95.960 > 15 40 Mo 0.00000000000000 0.93194026011731 0.57361331117628 95.960 > 15 41 Mo 0.00000000000000 0.14721936593140 0.03401897724982 95.960 > 17 42 Mo 0.00000000000000 0.14721936593140 0.53401897724982 95.960 > 17 43 Mo 0.62562700452303 0.50000000000000 0.00000000000000 95.960 > 19 44 Mo 0.62562700452303 0.50000000000000 0.50000000000000 95.960 > 19 45 Mo 0.00000000000000 0.56805973988269 0.32361331117628 95.960 > 21 46 Mo 0.00000000000000 0.56805973988269 0.82361331117628 95.960 > 21 47 Mo 0.87437299547697 0.50000000000000 0.25000000000000 95.960 > 23 48 Mo 0.87437299547697 0.50000000000000 0.75000000000000 95.960 > 23 49 Cl 0.11771052521421 0.92481704768073 0.39804703457257 35.453 > 49 50 Cl 0.11771052521421 0.92481704768073 0.89804703457257 35.453 > 49 51 Cl 0.38226243585474 0.20385892013074 0.28757959050424 35.453 > 51 52 Cl 0.38226243585474 0.20385892013074 0.78757959050424 35.453 > 51 53 Cl 0.38226243585474 0.29614107986927 0.03757959050424 35.453 > 53 54 Cl 0.38226243585474 0.29614107986927 0.53757959050424 35.453 > 53 55 Cl 0.50000000000000 0.14784565376441 0.42609027487553 35.453 > 55 56 Cl 0.50000000000000 0.14784565376441 0.92609027487553 35.453 > 55 57 Cl 0.88228947478579 0.92481704768073 0.39804703457257 35.453 > 57 58 Cl 0.88228947478579 0.92481704768073 0.89804703457257 35.453 > 57 59 Cl 0.61773756414526 0.29614107986927 0.03757959050424 35.453 > 59 60 Cl 0.61773756414526 0.29614107986927 0.53757959050424 35.453 > 59 61 Cl 0.11771052521421 0.07518295231927 0.10195296542743 35.453 > 61 62 Cl 0.11771052521421 0.07518295231927 0.60195296542743 35.453 > 61 63 Cl 0.71283790958159 0.00000000000000 0.00000000000000 35.453 > 63 64 Cl 0.71283790958159 0.00000000000000 0.50000000000000 35.453 > 63 65 Cl 0.50000000000000 0.85215434623559 0.07390972512447 35.453 > 65 66 Cl 0.50000000000000 0.85215434623559 0.57390972512447 35.453 > 65 67 Cl 0.21283790958159 0.00000000000000 0.25000000000000 35.453 > 67 68 Cl 0.21283790958159 0.00000000000000 0.75000000000000 35.453 > 67 69 Cl 0.50000000000000 0.64784565376441 0.32390972512447 35.453 > 69 70 Cl 0.50000000000000 0.64784565376441 0.82390972512447 35.453 > 69 71 Cl 0.61771052521421 0.92481704768073 0.35195296542743 35.453 > 71 72 Cl 0.61771052521421 0.92481704768073 0.85195296542743 35.453 > 71 73 Cl 0.61773756414526 0.79614107986926 0.21242040949576 35.453 > 73 74 Cl 0.61773756414526 0.79614107986926 0.71242040949576 35.453 > 73 75 Cl 0.61773756414526 0.20385892013074 0.28757959050424 35.453 > 75 76 Cl 0.61773756414526 0.20385892013074 0.78757959050424 35.453 > 75 77 Cl 0.38226243585474 0.70385892013074 0.46242040949576 35.453 > 77 78 Cl 0.38226243585474 0.70385892013074 0.96242040949576 35.453 > 77 79 Cl 0.38226243585474 0.79614107986926 0.21242040949576 35.453 > 79 80 Cl 0.38226243585474 0.79614107986926 0.71242040949576 35.453 > 79 81 Cl 0.61771052521421 0.07518295231927 0.14804703457257 35.453 > 81 82 Cl 0.61771052521421 0.07518295231927 0.64804703457257 35.453 > 81 83 Cl 0.88228947478579 0.07518295231927 0.10195296542743 35.453 > 83 84 Cl 0.88228947478579 0.07518295231927 0.60195296542743 35.453 > 83 85 Cl 0.28716209041841 0.00000000000000 0.00000000000000 35.453 > 85 86 Cl 0.28716209041841 0.00000000000000 0.50000000000000 35.453 > 85 87 Cl 0.61773756414526 0.70385892013074 0.46242040949576 35.453 > 87 88 Cl 0.61773756414526 0.70385892013074 0.96242040949576 35.453 > 87 89 Cl 0.78716209041841 0.00000000000000 0.25000000000000 35.453 > 89 90 Cl 0.78716209041841 0.00000000000000 0.75000000000000 35.453 > 89 91 Cl 0.50000000000000 0.35215434623559 0.17609027487553 35.453 > 91 92 Cl 0.50000000000000 0.35215434623559 0.67609027487553 35.453 > 91 93 Cl 0.38228947478579 0.07518295231927 0.14804703457257 35.453 > 93 94 Cl 0.38228947478579 0.07518295231927 0.64804703457257 35.453 > 93 95 Cl 0.38228947478579 0.92481704768073 0.35195296542743 35.453 > 95 96 Cl 0.38228947478579 0.92481704768073 0.85195296542743 35.453 > 95 97 Cl 0.61771052521421 0.42481704768073 0.39804703457257 35.453 > 49 98 Cl 0.61771052521421 0.42481704768073 0.89804703457257 35.453 > 49 99 Cl 0.88226243585474 0.70385892013074 0.28757959050424 35.453 > 51 100 Cl 0.88226243585474 0.70385892013074 0.78757959050424 35.453 > 51 101 Cl 0.88226243585474 0.79614107986926 0.03757959050424 35.453 > 53 102 Cl 0.88226243585474 0.79614107986926 0.53757959050424 35.453 > 53 103 Cl 0.00000000000000 0.64784565376441 0.42609027487553 35.453 > 55 104 Cl 0.00000000000000 0.64784565376441 0.92609027487553 35.453 > 55 105 Cl 0.38228947478579 0.42481704768073 0.39804703457257 35.453 > 57 106 Cl 0.38228947478579 0.42481704768073 0.89804703457257 35.453 > 57 107 Cl 0.11773756414526 0.79614107986926 0.03757959050424 35.453 > 59 108 Cl 0.11773756414526 0.79614107986926 0.53757959050424 35.453 > 59 109 Cl 0.61771052521421 0.57518295231927 0.10195296542743 35.453 > 61 110 Cl 0.61771052521421 0.57518295231927 0.60195296542743 35.453 > 61 111 Cl 0.21283790958159 0.50000000000000 0.00000000000000 35.453 > 63 112 Cl 0.21283790958159 0.50000000000000 0.50000000000000 35.453 > 63 113 Cl 0.00000000000000 0.35215434623559 0.07390972512447 35.453 > 65 114 Cl 0.00000000000000 0.35215434623559 0.57390972512447 35.453 > 65 115 Cl 0.71283790958159 0.50000000000000 0.25000000000000 35.453 > 67 116 Cl 0.71283790958159 0.50000000000000 0.75000000000000 35.453 > 67 117 Cl 0.00000000000000 0.14784565376441 0.32390972512447 35.453 > 69 118 Cl 0.00000000000000 0.14784565376441 0.82390972512447 35.453 > 69 119 Cl 0.11771052521421 0.42481704768073 0.35195296542743 35.453 > 71 120 Cl 0.11771052521421 0.42481704768073 0.85195296542743 35.453 > 71 121 Cl 0.11773756414526 0.29614107986927 0.21242040949576 35.453 > 73 122 Cl 0.11773756414526 0.29614107986927 0.71242040949576 35.453 > 73 123 Cl 0.11773756414526 0.70385892013074 0.28757959050424 35.453 > 75 124 Cl 0.11773756414526 0.70385892013074 0.78757959050424 35.453 > 75 125 Cl 0.88226243585474 0.20385892013074 0.46242040949576 35.453 > 77 126 Cl 0.88226243585474 0.20385892013074 0.96242040949576 35.453 > 77 127 Cl 0.88226243585474 0.29614107986927 0.21242040949576 35.453 > 79 128 Cl 0.88226243585474 0.29614107986927 0.71242040949576 35.453 > 79 129 Cl 0.11771052521421 0.57518295231927 0.14804703457257 35.453 > 81 130 Cl 0.11771052521421 0.57518295231927 0.64804703457257 35.453 > 81 131 Cl 0.38228947478579 0.57518295231927 0.10195296542743 35.453 > 83 132 Cl 0.38228947478579 0.57518295231927 0.60195296542743 35.453 > 83 133 Cl 0.78716209041841 0.50000000000000 0.00000000000000 35.453 > 85 134 Cl 0.78716209041841 0.50000000000000 0.50000000000000 35.453 > 85 135 Cl 0.11773756414526 0.20385892013074 0.46242040949576 35.453 > 87 136 Cl 0.11773756414526 0.20385892013074 0.96242040949576 35.453 > 87 137 Cl 0.28716209041841 0.50000000000000 0.25000000000000 35.453 > 89 138 Cl 0.28716209041841 0.50000000000000 0.75000000000000 35.453 > 89 139 Cl 0.00000000000000 0.85215434623559 0.17609027487553 35.453 > 91 140 Cl 0.00000000000000 0.85215434623559 0.67609027487553 35.453 > 91 141 Cl 0.88228947478579 0.57518295231927 0.14804703457257 35.453 > 93 142 Cl 0.88228947478579 0.57518295231927 0.64804703457257 35.453 > 93 143 Cl 0.88228947478579 0.42481704768073 0.35195296542743 35.453 > 95 144 Cl 0.88228947478579 0.42481704768073 0.85195296542743 35.453 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8853023 0.0000000 0.0000000 0.0000000 4.2358413 0.0000000 0.0000000 0.0000000 4.2411273 -------------------------- Born effective charges -------------------------- 1 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 -0.1181271 -0.0000000 0.1081388 0.8398339 2 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 -0.3178209 -0.0000000 -0.8611084 1.0687517 3 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 -0.3178209 -0.0000000 -0.8611084 1.0687517 4 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 0.3178209 -0.0000000 0.8611084 1.0687517 5 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 -0.8703140 -0.0000000 -0.3063712 1.6748996 6 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 0.1181271 -0.0000000 -0.1081388 0.8398339 7 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 0.8703140 -0.0000000 0.3063712 1.6748996 8 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 -0.8703140 -0.0000000 -0.3063712 1.6748996 9 Mo 0.7153162 -0.0000000 0.0000000 0.0000000 1.6771218 0.3178209 -0.0000000 0.8611084 1.0687517 10 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 0.1181271 -0.0000000 -0.1081388 0.8398339 11 Mo 0.7168654 -0.0000000 0.0000000 0.0000000 1.0639291 0.8703140 -0.0000000 0.3063712 1.6748996 12 Mo 2.1562057 -0.0000000 0.0000000 0.0000000 0.8369642 -0.1181271 -0.0000000 0.1081388 0.8398339 13 Cl -0.3758884 0.1499592 0.2083200 0.1457431 -0.2091080 -0.1730760 0.2361911 -0.1908834 -0.5176344 14 Cl -0.3729625 0.2013243 0.1448233 0.2367112 -0.5133855 -0.1892449 0.1424080 -0.1697580 -0.2092314 15 Cl -0.3729625 -0.2013243 0.1448233 -0.2367112 -0.5133855 0.1892449 0.1424080 0.1697580 -0.2092314 16 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 -1.6370633 -0.0000000 -1.6367800 -1.7533137 17 Cl -0.3758884 -0.1499592 -0.2083200 -0.1457431 -0.2091080 -0.1730760 -0.2361911 -0.1908834 -0.5176344 18 Cl -0.3729625 0.2013243 -0.1448233 0.2367112 -0.5133855 0.1892449 -0.1424080 0.1697580 -0.2092314 19 Cl -0.3758884 -0.1499592 -0.2083200 -0.1457431 -0.2091080 -0.1730760 -0.2361911 -0.1908834 -0.5176344 20 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 -0.0542508 -0.0000000 -0.0147623 -0.3764400 21 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 -1.6370633 -0.0000000 -1.6367800 -1.7533137 22 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 0.0542508 -0.0000000 0.0147623 -0.3764400 23 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 1.6370633 -0.0000000 1.6367800 -1.7533137 24 Cl -0.3758884 0.1499592 -0.2083200 0.1457431 -0.2091080 0.1730760 -0.2361911 0.1908834 -0.5176344 25 Cl -0.3729625 0.2013243 0.1448233 0.2367112 -0.5133855 -0.1892449 0.1424080 -0.1697580 -0.2092314 26 Cl -0.3729625 -0.2013243 -0.1448233 -0.2367112 -0.5133855 -0.1892449 -0.1424080 -0.1697580 -0.2092314 27 Cl -0.3729625 0.2013243 -0.1448233 0.2367112 -0.5133855 0.1892449 -0.1424080 0.1697580 -0.2092314 28 Cl -0.3729625 -0.2013243 -0.1448233 -0.2367112 -0.5133855 -0.1892449 -0.1424080 -0.1697580 -0.2092314 29 Cl -0.3758884 -0.1499592 0.2083200 -0.1457431 -0.2091080 0.1730760 0.2361911 0.1908834 -0.5176344 30 Cl -0.3758884 0.1499592 0.2083200 0.1457431 -0.2091080 -0.1730760 0.2361911 -0.1908834 -0.5176344 31 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 -0.0542508 -0.0000000 -0.0147623 -0.3764400 32 Cl -0.3729625 -0.2013243 0.1448233 -0.2367112 -0.5133855 0.1892449 0.1424080 0.1697580 -0.2092314 33 Cl -1.9506760 -0.0000000 0.0000000 0.0000000 -0.3797400 0.0542508 -0.0000000 0.0147623 -0.3764400 34 Cl -0.1400093 -0.0000000 0.0000000 0.0000000 -1.7532881 1.6370633 -0.0000000 1.6367800 -1.7533137 35 Cl -0.3758884 0.1499592 -0.2083200 0.1457431 -0.2091080 0.1730760 -0.2361911 0.1908834 -0.5176344 36 Cl -0.3758884 -0.1499592 0.2083200 -0.1457431 -0.2091080 0.1730760 0.2361911 0.1908834 -0.5176344 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 4 ] 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: 0.43, Number of G-points: 299, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/39) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 39 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 0.432 ( 0.000 0.000 0.000) 0.000 0.746 ( 0.000 0.000 0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.128 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.768 ( 0.000 0.000 0.000) 0.000 5.867 ( 0.000 0.000 0.000) 0.000 5.878 ( 0.000 0.000 0.000) 0.000 5.905 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 5.914 ( 0.000 0.000 0.000) 0.000 5.952 ( 0.000 0.000 0.000) 0.000 5.968 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 6.066 ( 0.000 0.000 0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.565 ( 0.000 0.000 0.000) 0.000 6.594 ( 0.000 0.000 0.000) 0.000 6.682 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.756 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 6.930 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 7.151 ( 0.000 0.000 0.000) 0.000 7.154 ( 0.000 0.000 0.000) 0.000 7.403 ( 0.000 0.000 0.000) 0.000 7.527 ( 0.000 0.000 0.000) 0.000 7.539 ( 0.000 0.000 0.000) 0.000 7.585 ( 0.000 0.000 0.000) 0.000 7.617 ( 0.000 0.000 0.000) 0.000 7.622 ( 0.000 0.000 0.000) 0.000 7.682 ( 0.000 0.000 0.000) 0.000 7.687 ( 0.000 0.000 0.000) 0.000 7.762 ( 0.000 0.000 0.000) 0.000 7.834 ( 0.000 0.000 0.000) 0.000 7.841 ( 0.000 0.000 0.000) 0.000 8.056 ( 0.000 0.000 0.000) 0.000 8.058 ( 0.000 0.000 0.000) 0.000 8.072 ( 0.000 0.000 0.000) 0.000 8.080 ( 0.000 0.000 0.000) 0.000 8.251 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.396 ( 0.000 0.000 0.000) 0.000 8.812 ( 0.000 0.000 0.000) 0.000 8.813 ( 0.000 0.000 0.000) 0.000 8.887 ( 0.000 0.000 0.000) 0.000 8.888 ( 0.000 0.000 0.000) 0.000 8.994 ( 0.000 0.000 0.000) 0.000 9.005 ( 0.000 0.000 0.000) 0.000 9.095 ( 0.000 0.000 0.000) 0.000 9.130 ( 0.000 0.000 0.000) 0.000 9.290 ( 0.000 0.000 0.000) 0.000 9.292 ( 0.000 0.000 0.000) 0.000 9.299 ( 0.000 0.000 0.000) 0.000 9.409 ( 0.000 0.000 0.000) 0.000 9.520 ( 0.000 0.000 0.000) 0.000 9.540 ( 0.000 0.000 0.000) 0.000 9.654 ( 0.000 0.000 0.000) 0.000 9.770 ( 0.000 0.000 0.000) 0.000 9.922 ( 0.000 0.000 0.000) 0.000 10.303 ( 0.000 0.000 0.000) 0.000 10.350 ( 0.000 0.000 0.000) 0.000 10.889 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 10.990 ( 0.000 0.000 0.000) 0.000 11.016 ( 0.000 0.000 0.000) 0.000 11.019 ( 0.000 0.000 0.000) 0.000 11.027 ( 0.000 0.000 0.000) 0.000 11.043 ( 0.000 0.000 0.000) 0.000 11.130 ( 0.000 0.000 0.000) 0.000 11.176 ( 0.000 0.000 0.000) 0.000 11.197 ( 0.000 0.000 0.000) 0.000 11.221 ( 0.000 0.000 0.000) 0.000 11.348 ( 0.000 0.000 0.000) 0.000 11.451 ( 0.000 0.000 0.000) 0.000 11.477 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/39) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 15.229 -1.902 0.000) 15.348 0.372 ( 2.019 -23.148 0.000) 23.236 0.387 ( 3.600 -22.511 0.000) 22.797 0.458 ( 4.089 0.527 0.000) 4.123 0.780 ( -0.462 -4.873 0.000) 4.895 0.978 ( 1.414 -3.641 0.000) 3.906 1.279 ( 0.494 1.264 0.000) 1.357 1.390 ( -0.785 8.118 0.000) 8.156 1.481 ( 0.471 7.577 0.000) 7.592 1.503 ( -0.832 7.791 0.000) 7.835 1.703 ( -0.350 -7.377 0.000) 7.385 2.005 ( 0.156 0.412 0.000) 0.441 2.378 ( -0.419 -5.689 0.000) 5.705 2.585 ( -1.474 -1.786 0.000) 2.315 2.620 ( -1.675 1.550 0.000) 2.282 2.669 ( 1.165 0.224 0.000) 1.186 2.740 ( -0.664 -0.142 0.000) 0.679 2.766 ( 0.122 1.613 0.000) 1.617 2.781 ( -0.277 0.747 0.000) 0.797 2.853 ( -1.452 1.975 0.000) 2.451 3.308 ( 0.155 -1.759 0.000) 1.765 3.318 ( 0.673 -0.580 0.000) 0.888 3.451 ( 0.611 0.821 0.000) 1.023 3.480 ( 0.148 1.721 0.000) 1.727 4.363 ( 0.144 -1.722 0.000) 1.728 4.589 ( 0.025 4.143 0.000) 4.143 4.620 ( -0.032 0.699 0.000) 0.700 4.696 ( -0.114 2.549 0.000) 2.552 5.027 ( -0.003 -1.731 0.000) 1.731 5.139 ( -0.070 -2.087 0.000) 2.088 5.158 ( -0.019 -3.428 0.000) 3.428 5.189 ( -0.030 1.644 0.000) 1.645 5.391 ( -0.635 3.178 0.000) 3.241 5.437 ( -0.093 5.445 0.000) 5.446 5.524 ( -0.380 -4.613 0.000) 4.628 5.802 ( -0.204 -3.704 0.000) 3.710 5.867 ( -3.299 2.845 0.000) 4.356 5.868 ( -0.008 -0.203 0.000) 0.203 5.879 ( -0.197 -0.276 0.000) 0.339 5.900 ( 0.080 0.690 0.000) 0.694 5.910 ( 0.048 0.542 0.000) 0.544 5.961 ( 0.080 1.029 0.000) 1.032 5.991 ( 0.102 -1.048 0.000) 1.053 6.026 ( -0.101 -9.712 0.000) 9.713 6.062 ( -0.033 0.498 0.000) 0.499 6.117 ( -0.043 -0.623 0.000) 0.624 6.166 ( 0.049 0.486 0.000) 0.488 6.551 ( 0.050 1.991 0.000) 1.991 6.598 ( -0.156 -0.575 0.000) 0.595 6.669 ( -0.642 0.993 0.000) 1.183 6.700 ( -0.005 -1.466 0.000) 1.466 6.761 ( 0.416 -0.348 0.000) 0.542 6.801 ( 1.235 0.444 0.000) 1.313 6.923 ( -0.047 1.574 0.000) 1.575 6.945 ( -0.013 -1.966 0.000) 1.966 7.136 ( 0.052 1.995 0.000) 1.996 7.160 ( -0.039 -0.903 0.000) 0.904 7.411 ( -0.061 -1.146 0.000) 1.147 7.516 ( -0.138 1.627 0.000) 1.633 7.549 ( 1.011 -0.474 0.000) 1.117 7.602 ( 2.944 1.880 0.000) 3.493 7.626 ( 0.004 -0.509 0.000) 0.509 7.631 ( 0.822 -0.852 0.000) 1.184 7.678 ( -0.070 2.536 0.000) 2.537 7.682 ( 0.018 13.742 0.000) 13.742 7.683 ( -0.056 0.569 0.000) 0.571 7.769 ( -0.455 -1.060 0.000) 1.153 7.907 ( -3.994 -1.244 0.000) 4.183 8.057 ( 0.046 -0.114 0.000) 0.123 8.059 ( -0.091 -0.132 0.000) 0.160 8.070 ( -0.015 0.192 0.000) 0.193 8.078 ( -0.081 0.159 0.000) 0.179 8.344 ( 0.013 -0.477 0.000) 0.477 8.392 ( -0.002 0.503 0.000) 0.503 8.400 ( 0.219 -14.982 0.000) 14.984 8.819 ( -0.041 -0.837 0.000) 0.838 8.819 ( -0.356 -0.419 0.000) 0.550 8.887 ( -0.029 0.110 0.000) 0.114 8.890 ( -0.430 0.287 0.000) 0.517 8.999 ( 0.010 -0.719 0.000) 0.719 9.009 ( 0.019 -0.445 0.000) 0.445 9.093 ( 0.014 0.360 0.000) 0.360 9.123 ( -0.056 0.825 0.000) 0.827 9.201 ( -0.425 7.292 0.000) 7.304 9.301 ( 0.022 -1.393 0.000) 1.393 9.365 ( 0.092 -3.876 0.000) 3.877 9.405 ( 1.228 1.494 0.000) 1.933 9.531 ( -0.447 0.885 0.000) 0.992 9.664 ( -0.007 -1.221 0.000) 1.221 9.738 ( -17.066 -13.003 0.000) 21.455 9.765 ( -0.543 0.347 0.000) 0.645 9.902 ( -1.584 1.452 0.000) 2.149 10.363 ( 0.831 -1.014 0.000) 1.311 10.483 ( 13.846 11.352 0.000) 17.905 10.899 ( 0.374 -1.067 0.000) 1.131 10.907 ( -0.223 -1.265 0.000) 1.284 10.992 ( -0.333 -0.592 0.000) 0.679 11.009 ( 0.134 1.018 0.000) 1.026 11.016 ( 0.389 0.628 0.000) 0.738 11.032 ( -0.451 1.011 0.000) 1.107 11.047 ( -0.207 -1.849 0.000) 1.860 11.135 ( 0.024 -0.702 0.000) 0.702 11.170 ( 0.645 1.333 0.000) 1.481 11.187 ( 0.130 0.940 0.000) 0.949 11.243 ( -0.124 -2.398 0.000) 2.401 11.349 ( 0.633 0.352 0.000) 0.724 11.443 ( -0.698 0.474 0.000) 0.844 11.477 ( 0.809 1.866 0.000) 2.034 ======================= Grid point 2 (3/39) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 9.386 -1.273 0.000) 9.471 0.484 ( 2.790 1.594 0.000) 3.213 0.719 ( 2.247 -19.753 0.000) 19.880 0.733 ( 2.186 -19.243 0.000) 19.367 0.878 ( -0.099 -8.874 0.000) 8.874 1.075 ( 2.251 -5.740 0.000) 6.166 1.229 ( -0.722 11.398 0.000) 11.421 1.251 ( -0.233 3.303 0.000) 3.311 1.333 ( 0.053 12.151 0.000) 12.151 1.351 ( -1.509 10.687 0.000) 10.793 1.817 ( -0.366 -8.294 0.000) 8.302 1.987 ( 0.409 2.830 0.000) 2.859 2.467 ( -1.410 -6.892 0.000) 7.035 2.575 ( 0.185 3.157 0.000) 3.162 2.601 ( -1.473 -2.872 0.000) 3.227 2.670 ( 0.708 1.378 0.000) 1.549 2.733 ( -1.392 -0.596 0.000) 1.514 2.743 ( 0.936 1.933 0.000) 2.147 2.761 ( -0.752 0.776 0.000) 1.080 2.799 ( -1.036 2.794 0.000) 2.980 3.338 ( 1.147 -0.675 0.000) 1.331 3.339 ( -0.498 -2.387 0.000) 2.438 3.442 ( 0.303 1.019 0.000) 1.063 3.452 ( 0.500 2.343 0.000) 2.396 4.403 ( -0.026 -3.406 0.000) 3.406 4.523 ( 0.214 4.641 0.000) 4.646 4.608 ( -0.267 0.446 0.000) 0.520 4.647 ( 0.091 3.481 0.000) 3.482 5.062 ( -0.018 -2.906 0.000) 2.907 5.154 ( -0.020 2.806 0.000) 2.806 5.184 ( -0.010 -4.038 0.000) 4.038 5.218 ( -0.051 -4.409 0.000) 4.410 5.336 ( -0.407 3.356 0.000) 3.380 5.346 ( -0.142 6.254 0.000) 6.255 5.592 ( -0.400 -5.246 0.000) 5.261 5.769 ( -3.195 4.506 0.000) 5.524 5.857 ( -0.221 -3.607 0.000) 3.614 5.872 ( -0.055 -0.410 0.000) 0.413 5.882 ( -0.215 -0.343 0.000) 0.404 5.890 ( 0.051 0.571 0.000) 0.573 5.900 ( 0.146 0.803 0.000) 0.817 5.940 ( 0.146 2.065 0.000) 2.070 6.011 ( 0.143 -1.378 0.000) 1.386 6.050 ( -0.078 0.952 0.000) 0.955 6.129 ( -0.047 -0.963 0.000) 0.964 6.157 ( -0.006 0.792 0.000) 0.792 6.207 ( -0.132 -13.653 0.000) 13.654 6.502 ( 0.087 5.113 0.000) 5.114 6.607 ( -0.189 -1.022 0.000) 1.039 6.645 ( -0.376 1.330 0.000) 1.382 6.735 ( 0.038 -3.479 0.000) 3.480 6.776 ( 0.541 -0.803 0.000) 0.969 6.804 ( 0.834 0.875 0.000) 1.209 6.881 ( -0.116 4.089 0.000) 4.090 6.985 ( -0.006 -3.309 0.000) 3.309 7.096 ( -0.026 3.433 0.000) 3.434 7.186 ( 0.002 -2.856 0.000) 2.856 7.419 ( -0.338 12.825 0.000) 12.829 7.434 ( -0.070 -2.025 0.000) 2.027 7.508 ( 0.041 3.776 0.000) 3.776 7.578 ( 1.293 -0.995 0.000) 1.631 7.608 ( 1.860 1.109 0.000) 2.165 7.637 ( 0.034 -0.910 0.000) 0.910 7.650 ( 0.369 -0.608 0.000) 0.711 7.670 ( 0.089 0.790 0.000) 0.795 7.670 ( -0.093 0.962 0.000) 0.966 7.789 ( -0.329 -2.196 0.000) 2.220 7.870 ( -1.549 1.740 0.000) 2.330 8.060 ( -0.151 -0.214 0.000) 0.262 8.060 ( 0.107 -0.173 0.000) 0.204 8.067 ( 0.014 0.234 0.000) 0.234 8.073 ( -0.138 0.275 0.000) 0.308 8.354 ( 0.013 -0.819 0.000) 0.819 8.382 ( -0.003 0.861 0.000) 0.861 8.625 ( 0.409 -13.977 0.000) 13.983 8.819 ( -0.268 0.152 0.000) 0.308 8.836 ( -0.001 -1.422 0.000) 1.422 8.876 ( -0.258 1.021 0.000) 1.053 8.888 ( -0.008 -0.627 0.000) 0.627 9.013 ( 0.007 -0.910 0.000) 0.910 9.017 ( 0.030 -0.543 0.000) 0.544 9.072 ( -0.476 9.377 0.000) 9.389 9.087 ( 0.049 0.277 0.000) 0.282 9.106 ( -0.098 1.208 0.000) 1.212 9.328 ( -0.353 -2.461 0.000) 2.486 9.389 ( 1.855 2.791 0.000) 3.351 9.421 ( 0.189 -3.145 0.000) 3.151 9.505 ( -0.654 1.708 0.000) 1.829 9.688 ( 0.073 -1.950 0.000) 1.951 9.746 ( -6.975 -6.033 0.000) 9.222 9.748 ( 0.007 0.756 0.000) 0.756 9.848 ( -1.612 3.044 0.000) 3.445 10.396 ( 0.714 -2.097 0.000) 2.215 10.467 ( 4.967 5.458 0.000) 7.380 10.926 ( 0.623 -1.793 0.000) 1.898 10.929 ( -0.349 -2.125 0.000) 2.154 10.990 ( 0.273 1.812 0.000) 1.833 10.999 ( -0.546 -0.871 0.000) 1.028 11.004 ( -0.606 1.736 0.000) 1.839 11.012 ( 0.580 0.927 0.000) 1.093 11.079 ( -0.343 -2.813 0.000) 2.834 11.146 ( 0.284 0.542 0.000) 0.612 11.153 ( 0.656 0.937 0.000) 1.144 11.176 ( 0.165 0.843 0.000) 0.860 11.284 ( -0.016 -3.058 0.000) 3.058 11.349 ( 0.875 1.085 0.000) 1.394 11.426 ( -1.078 0.131 0.000) 1.086 11.453 ( 0.144 2.006 0.000) 2.011 ======================= Grid point 3 (4/39) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 2.191 -1.239 0.000) 2.517 0.469 ( -2.191 1.239 0.000) 2.517 0.934 ( -0.564 -0.006 0.000) 0.564 0.934 ( 0.564 0.006 0.000) 0.564 1.037 ( 0.984 -10.871 0.000) 10.916 1.037 ( -0.984 10.871 0.000) 10.916 1.177 ( -1.521 0.220 0.000) 1.537 1.177 ( 1.521 -0.220 0.000) 1.537 1.209 ( 1.110 -4.031 0.000) 4.181 1.209 ( -1.110 4.031 0.000) 4.181 1.924 ( -0.467 -6.348 0.000) 6.366 1.924 ( 0.467 6.348 0.000) 6.366 2.533 ( -2.041 -4.704 0.000) 5.128 2.533 ( 2.041 4.704 0.000) 5.128 2.639 ( -0.467 -3.360 0.000) 3.392 2.639 ( 0.467 3.360 0.000) 3.392 2.731 ( -1.468 -1.546 0.000) 2.132 2.731 ( 1.468 1.546 0.000) 2.132 2.760 ( -0.286 -1.680 0.000) 1.704 2.760 ( 0.286 1.680 0.000) 1.704 3.355 ( -1.382 -0.845 0.000) 1.620 3.355 ( 1.382 0.845 0.000) 1.620 3.434 ( -0.622 -0.631 0.000) 0.886 3.434 ( 0.622 0.631 0.000) 0.886 4.459 ( -0.267 -4.352 0.000) 4.360 4.459 ( 0.267 4.352 0.000) 4.360 4.611 ( -0.337 -1.525 0.000) 1.562 4.611 ( 0.337 1.525 0.000) 1.562 5.108 ( -0.015 -3.277 0.000) 3.277 5.108 ( 0.015 3.277 0.000) 3.277 5.256 ( 0.092 -5.498 0.000) 5.499 5.256 ( -0.092 5.498 0.000) 5.499 5.280 ( 0.018 -3.922 0.000) 3.922 5.280 ( -0.018 3.922 0.000) 3.922 5.672 ( 1.036 -5.191 0.000) 5.294 5.672 ( -1.036 5.191 0.000) 5.294 5.879 ( -0.109 -0.552 0.000) 0.563 5.879 ( 0.109 0.552 0.000) 0.563 5.891 ( -0.252 -0.700 0.000) 0.744 5.891 ( 0.252 0.700 0.000) 0.744 5.904 ( -0.197 -3.000 0.000) 3.007 5.904 ( 0.197 3.000 0.000) 3.007 6.032 ( 0.124 -1.279 0.000) 1.285 6.032 ( -0.124 1.279 0.000) 1.285 6.143 ( -0.015 -0.986 0.000) 0.986 6.143 ( 0.015 0.986 0.000) 0.986 6.391 ( -0.107 -10.381 0.000) 10.382 6.391 ( 0.107 10.381 0.000) 10.382 6.623 ( 0.005 -1.283 0.000) 1.283 6.623 ( -0.005 1.283 0.000) 1.283 6.794 ( 0.047 -0.932 0.000) 0.933 6.794 ( -0.047 0.932 0.000) 0.933 6.805 ( 0.121 -5.352 0.000) 5.353 6.805 ( -0.121 5.352 0.000) 5.353 7.039 ( 0.072 -3.897 0.000) 3.898 7.039 ( -0.072 3.897 0.000) 3.898 7.259 ( 0.111 -7.566 0.000) 7.567 7.259 ( -0.111 7.566 0.000) 7.567 7.467 ( -0.045 -2.501 0.000) 2.501 7.467 ( 0.045 2.501 0.000) 2.501 7.604 ( -0.200 -1.302 0.000) 1.317 7.604 ( 0.200 1.302 0.000) 1.317 7.653 ( 0.081 -1.006 0.000) 1.009 7.653 ( -0.081 1.006 0.000) 1.009 7.660 ( -0.250 -0.691 0.000) 0.734 7.660 ( 0.250 0.691 0.000) 0.734 7.826 ( 0.428 -2.578 0.000) 2.613 7.826 ( -0.428 2.578 0.000) 2.613 8.062 ( -0.140 -0.221 0.000) 0.261 8.062 ( 0.140 0.221 0.000) 0.261 8.067 ( 0.122 -0.256 0.000) 0.283 8.067 ( -0.122 0.256 0.000) 0.283 8.368 ( 0.007 -0.970 0.000) 0.970 8.368 ( -0.007 0.970 0.000) 0.970 8.786 ( 0.457 -5.562 0.000) 5.581 8.786 ( -0.457 5.562 0.000) 5.581 8.857 ( 0.092 -1.246 0.000) 1.250 8.857 ( -0.092 1.246 0.000) 1.250 8.934 ( 0.214 -6.910 0.000) 6.914 8.934 ( -0.214 6.910 0.000) 6.914 9.021 ( -0.018 -0.117 0.000) 0.118 9.021 ( 0.018 0.117 0.000) 0.118 9.090 ( 0.098 -0.644 0.000) 0.651 9.090 ( -0.098 0.644 0.000) 0.651 9.362 ( -1.163 -3.073 0.000) 3.285 9.362 ( 1.163 3.073 0.000) 3.285 9.467 ( 0.550 -2.476 0.000) 2.537 9.467 ( -0.550 2.476 0.000) 2.537 9.719 ( 0.311 -1.868 0.000) 1.893 9.719 ( -0.311 1.868 0.000) 1.893 9.786 ( -1.014 -4.521 0.000) 4.633 9.786 ( 1.014 4.521 0.000) 4.633 10.435 ( -1.081 -3.357 0.000) 3.526 10.435 ( 1.081 3.357 0.000) 3.526 10.955 ( -0.493 -0.828 0.000) 0.964 10.955 ( 0.493 0.828 0.000) 0.964 10.970 ( 0.617 -0.550 0.000) 0.827 10.970 ( -0.617 0.550 0.000) 0.827 11.006 ( -0.737 -0.992 0.000) 1.236 11.006 ( 0.737 0.992 0.000) 1.236 11.117 ( -0.650 -2.978 0.000) 3.048 11.117 ( 0.650 2.978 0.000) 3.048 11.164 ( -0.001 -0.859 0.000) 0.859 11.164 ( 0.001 0.859 0.000) 0.859 11.327 ( -0.202 -2.711 0.000) 2.719 11.327 ( 0.202 2.711 0.000) 2.719 11.427 ( -0.403 -1.499 0.000) 1.552 11.427 ( 0.403 1.499 0.000) 1.552 ======================= Grid point 8 (5/39) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.177 ( 7.717 0.000 0.000) 7.717 0.224 ( 9.365 0.000 0.000) 9.365 0.397 ( 13.121 0.000 0.000) 13.121 0.532 ( 6.557 0.000 0.000) 6.557 0.730 ( -1.517 -0.000 0.000) 1.517 0.962 ( 1.016 0.000 0.000) 1.016 1.296 ( 0.638 0.000 0.000) 0.638 1.436 ( -2.036 -0.000 0.000) 2.036 1.553 ( 1.492 0.000 0.000) 1.492 1.583 ( -2.062 -0.000 0.000) 2.062 1.606 ( 0.154 0.000 0.000) 0.154 2.007 ( 0.170 0.000 0.000) 0.170 2.328 ( -0.466 -0.000 0.000) 0.466 2.549 ( -2.006 -0.000 0.000) 2.006 2.609 ( -0.885 -0.000 0.000) 0.885 2.690 ( 1.614 0.000 0.000) 1.614 2.724 ( -1.875 -0.000 0.000) 1.875 2.776 ( -0.467 -0.000 0.000) 0.467 2.789 ( 0.434 0.000 0.000) 0.434 2.846 ( -1.822 -0.000 0.000) 1.822 3.295 ( -0.056 -0.000 0.000) 0.056 3.322 ( 0.791 0.000 0.000) 0.791 3.466 ( 0.716 0.000 0.000) 0.716 3.494 ( 0.066 0.000 0.000) 0.066 4.354 ( 0.337 0.000 0.000) 0.337 4.625 ( 0.004 0.000 0.000) 0.004 4.627 ( 0.090 0.000 0.000) 0.090 4.721 ( 0.514 0.000 0.000) 0.514 5.014 ( 0.005 0.000 0.000) 0.005 5.122 ( -0.119 -0.000 0.000) 0.119 5.130 ( 0.140 0.000 0.000) 0.140 5.200 ( -0.067 -0.000 0.000) 0.067 5.410 ( -1.206 -0.000 0.000) 1.206 5.481 ( 0.306 0.000 0.000) 0.306 5.483 ( -0.129 -0.000 0.000) 0.129 5.765 ( -0.188 -0.000 0.000) 0.188 5.861 ( -2.937 -0.000 0.000) 2.937 5.867 ( -0.008 -0.000 0.000) 0.008 5.874 ( -0.381 -0.000 0.000) 0.381 5.907 ( 0.137 0.000 0.000) 0.137 5.914 ( 0.055 0.000 0.000) 0.055 5.950 ( -0.151 -0.000 0.000) 0.151 5.970 ( 0.147 0.000 0.000) 0.147 5.984 ( 0.189 0.000 0.000) 0.189 6.065 ( -0.054 -0.000 0.000) 0.054 6.112 ( -0.084 -0.000 0.000) 0.084 6.170 ( -0.089 -0.000 0.000) 0.089 6.566 ( 0.093 0.000 0.000) 0.093 6.592 ( -0.137 -0.000 0.000) 0.137 6.670 ( -0.536 -0.000 0.000) 0.536 6.689 ( 0.020 0.000 0.000) 0.020 6.763 ( 0.304 0.000 0.000) 0.304 6.819 ( 1.012 0.000 0.000) 1.012 6.931 ( 0.105 0.000 0.000) 0.105 6.933 ( -0.067 -0.000 0.000) 0.067 7.153 ( 0.153 0.000 0.000) 0.153 7.153 ( -0.045 -0.000 0.000) 0.045 7.402 ( -0.034 -0.000 0.000) 0.034 7.525 ( -0.092 -0.000 0.000) 0.092 7.558 ( 1.010 0.000 0.000) 1.010 7.618 ( 0.095 0.000 0.000) 0.095 7.622 ( -0.001 -0.000 0.000) 0.001 7.662 ( 0.826 0.000 0.000) 0.826 7.682 ( 0.040 0.000 0.000) 0.040 7.686 ( -0.123 -0.000 0.000) 0.123 7.752 ( -0.680 -0.000 0.000) 0.680 7.831 ( -0.189 -0.000 0.000) 0.189 7.835 ( -0.448 -0.000 0.000) 0.448 8.056 ( -0.158 -0.000 0.000) 0.158 8.057 ( 0.059 0.000 0.000) 0.059 8.072 ( -0.028 -0.000 0.000) 0.028 8.078 ( -0.129 -0.000 0.000) 0.129 8.256 ( 0.291 0.000 0.000) 0.291 8.341 ( 0.019 0.000 0.000) 0.019 8.396 ( 0.001 0.000 0.000) 0.001 8.811 ( -0.044 -0.000 0.000) 0.044 8.811 ( -0.102 -0.000 0.000) 0.102 8.887 ( -0.038 -0.000 0.000) 0.038 8.887 ( -0.060 -0.000 0.000) 0.060 8.994 ( 0.016 0.000 0.000) 0.016 9.005 ( 0.034 0.000 0.000) 0.034 9.096 ( 0.019 0.000 0.000) 0.019 9.129 ( -0.092 -0.000 0.000) 0.092 9.290 ( -0.115 -0.000 0.000) 0.115 9.292 ( 0.182 0.000 0.000) 0.182 9.297 ( -0.184 -0.000 0.000) 0.184 9.443 ( 3.142 0.000 0.000) 3.142 9.518 ( -0.126 -0.000 0.000) 0.126 9.530 ( -0.812 -0.000 0.000) 0.812 9.654 ( -0.038 -0.000 0.000) 0.038 9.772 ( 0.243 0.000 0.000) 0.243 9.891 ( -1.902 -0.000 0.000) 1.902 10.365 ( 0.746 0.000 0.000) 0.746 10.648 ( -2.185 -0.000 0.000) 2.185 10.890 ( 0.085 0.000 0.000) 0.085 10.894 ( -0.359 -0.000 0.000) 0.359 10.984 ( -0.464 -0.000 0.000) 0.464 11.014 ( 0.003 0.000 0.000) 0.003 11.027 ( 0.612 0.000 0.000) 0.612 11.033 ( -0.691 -0.000 0.000) 0.691 11.036 ( 0.474 0.000 0.000) 0.474 11.131 ( 0.200 0.000 0.000) 0.200 11.190 ( 1.098 0.000 0.000) 1.098 11.211 ( 1.507 0.000 0.000) 1.507 11.214 ( -0.552 -0.000 0.000) 0.552 11.360 ( 0.662 0.000 0.000) 0.662 11.438 ( -0.906 -0.000 0.000) 0.906 11.496 ( -0.828 -0.000 0.000) 0.828 ======================= Grid point 9 (6/39) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 4.445 -19.703 0.000) 20.198 0.455 ( 6.338 -8.475 0.000) 10.583 0.523 ( 5.024 -7.142 0.000) 8.732 0.566 ( 3.640 3.975 0.000) 5.390 0.754 ( -1.702 -6.088 0.000) 6.321 1.011 ( 0.727 -5.022 0.000) 5.074 1.287 ( -0.093 1.867 0.000) 1.869 1.352 ( -2.453 7.106 0.000) 7.517 1.470 ( -1.859 8.096 0.000) 8.307 1.503 ( 1.461 8.854 0.000) 8.974 1.693 ( -0.339 -7.616 0.000) 7.624 2.012 ( 0.477 0.094 0.000) 0.487 2.362 ( -0.847 -4.939 0.000) 5.011 2.546 ( -1.116 -2.136 0.000) 2.410 2.603 ( 0.436 0.491 0.000) 0.657 2.699 ( -2.932 -0.532 0.000) 2.980 2.700 ( 1.455 1.070 0.000) 1.806 2.763 ( -0.523 0.808 0.000) 0.963 2.783 ( 0.447 1.423 0.000) 1.492 2.821 ( -0.602 1.379 0.000) 1.505 3.303 ( -0.730 -1.438 0.000) 1.612 3.335 ( 0.529 -0.816 0.000) 0.973 3.463 ( 0.169 1.092 0.000) 1.105 3.484 ( 0.040 1.412 0.000) 1.412 4.368 ( 0.223 -1.423 0.000) 1.441 4.591 ( 0.121 3.957 0.000) 3.959 4.620 ( 0.023 0.995 0.000) 0.995 4.706 ( 0.883 3.004 0.000) 3.131 5.027 ( -0.004 -1.707 0.000) 1.707 5.137 ( -0.050 -2.167 0.000) 2.168 5.159 ( 0.162 -3.370 0.000) 3.374 5.187 ( -0.053 1.596 0.000) 1.597 5.378 ( 0.013 2.587 0.000) 2.587 5.433 ( -0.160 5.472 0.000) 5.475 5.522 ( 0.444 -4.196 0.000) 4.219 5.796 ( -0.181 -2.482 0.000) 2.489 5.809 ( -0.953 2.286 0.000) 2.476 5.868 ( -0.036 -0.165 0.000) 0.169 5.871 ( -0.426 -0.359 0.000) 0.557 5.903 ( 0.151 0.706 0.000) 0.722 5.911 ( 0.084 0.473 0.000) 0.480 5.964 ( 0.179 1.032 0.000) 1.047 5.995 ( 0.190 -1.020 0.000) 1.038 6.024 ( -0.135 -9.702 0.000) 9.702 6.060 ( -0.078 0.517 0.000) 0.523 6.116 ( -0.082 -0.651 0.000) 0.657 6.165 ( -0.069 0.438 0.000) 0.443 6.553 ( 0.106 1.995 0.000) 1.998 6.595 ( -0.015 -0.541 0.000) 0.541 6.659 ( -0.052 0.879 0.000) 0.880 6.700 ( 0.046 -1.469 0.000) 1.469 6.768 ( -0.049 -0.522 0.000) 0.524 6.820 ( 0.019 0.581 0.000) 0.582 6.921 ( -0.099 1.618 0.000) 1.621 6.947 ( 0.136 -1.877 0.000) 1.882 7.139 ( 0.138 2.133 0.000) 2.138 7.159 ( -0.040 -0.947 0.000) 0.948 7.410 ( -0.034 -1.095 0.000) 1.096 7.512 ( -0.114 1.805 0.000) 1.809 7.569 ( 0.091 -0.398 0.000) 0.408 7.622 ( 0.120 -0.254 0.000) 0.281 7.626 ( 0.011 -0.526 0.000) 0.527 7.657 ( -0.298 0.734 0.000) 0.792 7.675 ( -0.233 10.126 0.000) 10.128 7.680 ( -0.151 0.546 0.000) 0.567 7.683 ( -0.014 5.599 0.000) 5.599 7.756 ( -0.413 -1.408 0.000) 1.467 7.848 ( -1.299 -1.573 0.000) 2.040 8.055 ( -0.184 -0.135 0.000) 0.228 8.059 ( 0.077 -0.154 0.000) 0.173 8.070 ( -0.004 0.155 0.000) 0.156 8.075 ( -0.154 0.166 0.000) 0.227 8.345 ( 0.023 -0.459 0.000) 0.460 8.392 ( 0.005 0.507 0.000) 0.507 8.405 ( 0.118 -15.117 0.000) 15.118 8.814 ( -0.138 -0.335 0.000) 0.363 8.817 ( -0.073 -0.931 0.000) 0.934 8.884 ( -0.146 0.410 0.000) 0.436 8.886 ( -0.058 0.081 0.000) 0.100 9.000 ( 0.018 -0.718 0.000) 0.718 9.009 ( 0.037 -0.442 0.000) 0.443 9.093 ( 0.031 0.339 0.000) 0.340 9.121 ( -0.106 0.834 0.000) 0.841 9.192 ( -0.395 7.609 0.000) 7.619 9.301 ( 0.017 -0.951 0.000) 0.951 9.367 ( 0.066 -4.338 0.000) 4.338 9.458 ( 2.715 2.751 0.000) 3.866 9.514 ( -0.877 0.762 0.000) 1.162 9.584 ( -0.588 -7.037 0.000) 7.061 9.663 ( -0.010 -1.299 0.000) 1.299 9.771 ( 0.605 0.856 0.000) 1.048 9.866 ( -0.695 1.121 0.000) 1.319 10.376 ( -0.226 -0.881 0.000) 0.910 10.572 ( -1.813 4.790 0.000) 5.122 10.899 ( -0.367 -1.280 0.000) 1.332 10.905 ( 0.125 -1.652 0.000) 1.657 10.981 ( -0.555 -0.447 0.000) 0.713 11.014 ( 0.313 0.599 0.000) 0.676 11.017 ( -0.761 1.070 0.000) 1.312 11.030 ( 0.717 0.541 0.000) 0.898 11.046 ( 0.023 -1.114 0.000) 1.114 11.139 ( 0.340 -0.553 0.000) 0.649 11.192 ( 1.139 1.469 0.000) 1.859 11.194 ( 0.185 1.190 0.000) 1.204 11.253 ( 1.544 -1.949 0.000) 2.486 11.366 ( 0.423 -0.194 0.000) 0.465 11.421 ( -0.801 0.938 0.000) 1.233 11.474 ( -0.843 1.249 0.000) 1.507 ======================= Grid point 10 (7/39) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 0.180 1.963 0.000) 1.971 0.499 ( -1.712 6.198 0.000) 6.431 0.783 ( 2.973 -18.087 0.000) 18.330 0.784 ( 2.207 -15.905 0.000) 16.058 0.872 ( -0.562 -11.077 0.000) 11.091 1.093 ( -0.818 -3.755 0.000) 3.843 1.208 ( -0.940 7.405 0.000) 7.465 1.231 ( -1.223 4.864 0.000) 5.015 1.307 ( -2.053 10.479 0.000) 10.678 1.341 ( 0.466 13.674 0.000) 13.682 1.811 ( -0.154 -8.210 0.000) 8.212 2.001 ( 0.746 2.904 0.000) 2.999 2.433 ( -1.171 -5.848 0.000) 5.964 2.585 ( 0.274 -3.409 0.000) 3.420 2.607 ( 2.430 1.446 0.000) 2.828 2.682 ( -2.786 -1.758 0.000) 3.294 2.685 ( 0.285 2.510 0.000) 2.526 2.748 ( 0.016 0.266 0.000) 0.267 2.764 ( 0.433 1.540 0.000) 1.600 2.795 ( 0.620 2.019 0.000) 2.112 3.316 ( -1.294 -1.792 0.000) 2.210 3.358 ( 0.354 -1.515 0.000) 1.556 3.439 ( -0.518 1.816 0.000) 1.888 3.459 ( 0.019 1.798 0.000) 1.798 4.402 ( -0.041 -2.995 0.000) 2.995 4.529 ( 0.253 4.472 0.000) 4.479 4.605 ( 0.004 0.693 0.000) 0.693 4.660 ( 0.809 3.974 0.000) 4.056 5.061 ( -0.015 -2.893 0.000) 2.893 5.154 ( -0.007 2.751 0.000) 2.751 5.184 ( 0.047 -4.154 0.000) 4.154 5.221 ( 0.245 -4.308 0.000) 4.315 5.338 ( 0.544 3.398 0.000) 3.441 5.342 ( -0.122 6.199 0.000) 6.200 5.609 ( 1.820 -5.818 0.000) 6.097 5.746 ( 1.025 4.799 0.000) 4.908 5.852 ( -0.173 -3.666 0.000) 3.670 5.871 ( -0.076 -0.343 0.000) 0.351 5.875 ( -0.303 -0.687 0.000) 0.751 5.892 ( 0.100 0.814 0.000) 0.820 5.904 ( 0.132 0.666 0.000) 0.679 5.944 ( 0.167 2.054 0.000) 2.061 6.014 ( 0.129 -1.327 0.000) 1.334 6.048 ( -0.092 0.986 0.000) 0.990 6.128 ( -0.045 -1.014 0.000) 1.015 6.156 ( -0.027 0.736 0.000) 0.736 6.205 ( -0.086 -13.673 0.000) 13.673 6.504 ( 0.095 5.113 0.000) 5.113 6.607 ( 0.188 -1.036 0.000) 1.053 6.645 ( 0.315 1.298 0.000) 1.336 6.737 ( 0.069 -3.530 0.000) 3.531 6.776 ( -0.555 -0.878 0.000) 1.039 6.803 ( -0.857 0.925 0.000) 1.261 6.878 ( -0.112 4.120 0.000) 4.121 6.987 ( 0.205 -3.263 0.000) 3.269 7.096 ( 0.107 3.595 0.000) 3.597 7.186 ( 0.014 -2.959 0.000) 2.959 7.413 ( -0.218 12.499 0.000) 12.500 7.433 ( -0.023 -2.015 0.000) 2.015 7.510 ( 0.076 3.839 0.000) 3.840 7.576 ( -1.484 -0.798 0.000) 1.685 7.615 ( -1.094 1.077 0.000) 1.535 7.638 ( 0.044 -0.966 0.000) 0.967 7.645 ( -0.504 -0.562 0.000) 0.755 7.667 ( -0.099 0.932 0.000) 0.938 7.673 ( 0.100 0.683 0.000) 0.690 7.786 ( 0.142 -2.771 0.000) 2.774 7.842 ( -0.827 0.519 0.000) 0.976 8.056 ( -0.139 -0.249 0.000) 0.285 8.063 ( 0.104 -0.244 0.000) 0.266 8.068 ( 0.061 0.154 0.000) 0.165 8.070 ( -0.118 0.257 0.000) 0.283 8.355 ( 0.016 -0.806 0.000) 0.806 8.382 ( 0.003 0.870 0.000) 0.870 8.633 ( 0.189 -14.381 0.000) 14.382 8.814 ( -0.171 0.315 0.000) 0.359 8.836 ( 0.025 -1.533 0.000) 1.533 8.871 ( -0.130 0.957 0.000) 0.966 8.888 ( -0.019 -0.744 0.000) 0.745 9.013 ( 0.008 -0.878 0.000) 0.878 9.018 ( 0.028 -0.533 0.000) 0.533 9.061 ( -0.394 9.250 0.000) 9.258 9.089 ( 0.049 0.221 0.000) 0.226 9.104 ( -0.096 1.210 0.000) 1.214 9.318 ( -0.458 -1.574 0.000) 1.640 9.419 ( 0.215 -0.184 0.000) 0.283 9.436 ( 1.206 0.494 0.000) 1.303 9.489 ( -0.633 1.454 0.000) 1.586 9.683 ( 0.375 -5.527 0.000) 5.539 9.689 ( -0.000 -2.057 0.000) 2.057 9.766 ( 1.513 0.758 0.000) 1.692 9.853 ( 2.213 1.407 0.000) 2.622 10.379 ( -2.255 -1.221 0.000) 2.564 10.486 ( -1.996 3.738 0.000) 4.237 10.921 ( -0.283 -2.118 0.000) 2.136 10.937 ( 0.286 -2.306 0.000) 2.324 10.984 ( -0.509 -0.701 0.000) 0.866 10.987 ( -0.696 1.801 0.000) 1.931 10.999 ( 0.329 1.797 0.000) 1.827 11.028 ( 0.659 0.843 0.000) 1.071 11.071 ( -0.349 -2.343 0.000) 2.369 11.150 ( 0.141 -0.188 0.000) 0.235 11.174 ( 0.858 2.296 0.000) 2.451 11.180 ( 0.076 1.034 0.000) 1.037 11.299 ( 1.333 -1.768 0.000) 2.214 11.371 ( 0.864 1.485 0.000) 1.718 11.400 ( -1.034 -0.439 0.000) 1.124 11.447 ( -0.575 1.160 0.000) 1.294 ======================= Grid point 11 (8/39) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( -5.751 7.327 0.000) 9.314 0.456 ( -1.715 1.017 0.000) 1.994 0.927 ( -0.123 5.855 0.000) 5.856 0.951 ( 0.668 6.148 0.000) 6.185 1.010 ( -0.960 9.182 0.000) 9.232 1.044 ( -0.161 -12.651 0.000) 12.652 1.138 ( -1.508 5.057 0.000) 5.277 1.187 ( -0.387 -3.233 0.000) 3.256 1.201 ( 0.335 -2.576 0.000) 2.598 1.217 ( 0.003 -4.756 0.000) 4.756 1.918 ( -0.114 -6.087 0.000) 6.088 1.935 ( 0.367 6.726 0.000) 6.736 2.507 ( -0.347 -5.359 0.000) 5.370 2.582 ( 1.536 6.056 0.000) 6.247 2.639 ( 0.606 -2.545 0.000) 2.616 2.652 ( 0.603 1.846 0.000) 1.942 2.690 ( -1.775 -2.978 0.000) 3.467 2.748 ( 0.003 0.372 0.000) 0.372 2.769 ( 0.756 -2.018 0.000) 2.154 2.778 ( 0.847 1.353 0.000) 1.596 3.324 ( -0.980 -0.929 0.000) 1.350 3.376 ( 0.441 1.054 0.000) 1.143 3.413 ( -0.826 -0.947 0.000) 1.257 3.437 ( -0.135 0.826 0.000) 0.837 4.455 ( -0.120 -4.188 0.000) 4.190 4.465 ( 0.145 4.539 0.000) 4.541 4.610 ( 0.172 -1.514 0.000) 1.524 4.621 ( 0.368 1.900 0.000) 1.935 5.108 ( -0.006 -3.303 0.000) 3.303 5.109 ( 0.010 3.254 0.000) 3.254 5.254 ( -0.028 5.433 0.000) 5.433 5.258 ( 0.065 -5.544 0.000) 5.544 5.286 ( 0.260 -4.016 0.000) 4.024 5.286 ( 0.299 4.248 0.000) 4.258 5.682 ( 1.058 5.607 0.000) 5.706 5.728 ( 2.627 -6.279 0.000) 6.806 5.876 ( -0.070 -0.550 0.000) 0.555 5.880 ( 0.036 0.421 0.000) 0.423 5.886 ( -0.125 -0.653 0.000) 0.665 5.896 ( 0.118 0.615 0.000) 0.626 5.901 ( -0.082 -3.024 0.000) 3.025 5.908 ( 0.112 2.963 0.000) 2.965 6.030 ( -0.071 1.317 0.000) 1.319 6.035 ( 0.055 -1.241 0.000) 1.242 6.143 ( -0.013 -1.027 0.000) 1.027 6.144 ( 0.007 0.932 0.000) 0.932 6.389 ( -0.043 -10.378 0.000) 10.378 6.393 ( 0.069 10.349 0.000) 10.350 6.628 ( 0.298 1.372 0.000) 1.405 6.629 ( 0.347 -1.425 0.000) 1.467 6.779 ( -0.783 0.819 0.000) 1.133 6.780 ( -0.830 -0.851 0.000) 1.189 6.802 ( -0.042 5.398 0.000) 5.398 6.807 ( 0.061 -5.525 0.000) 5.525 7.041 ( 0.121 3.969 0.000) 3.971 7.042 ( 0.127 -3.750 0.000) 3.752 7.257 ( -0.038 7.403 0.000) 7.403 7.261 ( 0.080 -7.783 0.000) 7.783 7.467 ( -0.004 -2.505 0.000) 2.505 7.469 ( 0.062 2.485 0.000) 2.486 7.567 ( -2.041 -0.783 0.000) 2.186 7.579 ( -1.339 1.354 0.000) 1.904 7.651 ( -0.043 0.894 0.000) 0.895 7.654 ( 0.042 -1.021 0.000) 1.022 7.656 ( -0.043 -0.813 0.000) 0.814 7.662 ( -0.031 0.824 0.000) 0.825 7.820 ( -0.112 1.597 0.000) 1.601 7.837 ( 0.403 -3.525 0.000) 3.548 8.059 ( -0.067 -0.229 0.000) 0.239 8.064 ( 0.076 0.182 0.000) 0.197 8.066 ( -0.034 0.159 0.000) 0.162 8.070 ( 0.073 -0.310 0.000) 0.319 8.368 ( -0.002 0.982 0.000) 0.982 8.368 ( 0.006 -0.960 0.000) 0.960 8.777 ( -0.226 5.923 0.000) 5.927 8.794 ( 0.200 -5.396 0.000) 5.399 8.855 ( -0.019 1.107 0.000) 1.107 8.859 ( 0.088 -1.462 0.000) 1.465 8.930 ( -0.113 6.413 0.000) 6.414 8.938 ( 0.072 -7.474 0.000) 7.474 9.021 ( -0.013 -0.093 0.000) 0.094 9.022 ( 0.005 0.158 0.000) 0.158 9.088 ( -0.050 0.601 0.000) 0.603 9.092 ( 0.046 -0.686 0.000) 0.688 9.338 ( -0.585 -2.096 0.000) 2.177 9.379 ( 0.294 3.582 0.000) 3.594 9.457 ( -0.247 2.167 0.000) 2.181 9.478 ( 0.327 -2.618 0.000) 2.639 9.712 ( -0.147 0.969 0.000) 0.980 9.719 ( -0.077 -1.983 0.000) 1.984 9.816 ( 1.936 -3.712 0.000) 4.187 9.882 ( 5.460 0.581 0.000) 5.491 10.356 ( -4.638 -0.840 0.000) 4.714 10.419 ( -1.360 2.636 0.000) 2.966 10.945 ( -0.317 0.580 0.000) 0.661 10.958 ( -0.316 -0.860 0.000) 0.917 10.965 ( 0.305 1.543 0.000) 1.573 10.981 ( 0.237 -1.563 0.000) 1.580 10.992 ( -0.396 -0.884 0.000) 0.968 11.020 ( 0.389 1.049 0.000) 1.119 11.104 ( -0.375 -2.635 0.000) 2.661 11.128 ( 0.241 3.006 0.000) 3.016 11.165 ( 0.017 1.067 0.000) 1.067 11.166 ( 0.135 -0.301 0.000) 0.330 11.328 ( 0.145 -0.987 0.000) 0.998 11.336 ( 0.330 3.425 0.000) 3.441 11.418 ( -0.318 -2.205 0.000) 2.228 11.434 ( 0.156 0.155 0.000) 0.220 ======================= Grid point 12 (9/39) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.187 ( 0.000 7.970 0.000) 7.970 0.435 ( 0.000 0.287 0.000) 0.287 0.692 ( 0.000 20.538 0.000) 20.538 0.705 ( 0.000 21.296 0.000) 21.296 0.878 ( 0.000 7.927 0.000) 7.927 1.038 ( 0.000 5.661 0.000) 5.661 1.236 ( -0.000 -12.382 0.000) 12.382 1.248 ( -0.000 -2.564 0.000) 2.564 1.335 ( -0.000 -11.409 0.000) 11.409 1.369 ( -0.000 -11.027 0.000) 11.027 1.822 ( 0.000 8.322 0.000) 8.322 1.982 ( -0.000 -2.786 0.000) 2.786 2.484 ( 0.000 7.575 0.000) 7.575 2.580 ( -0.000 -4.473 0.000) 4.473 2.626 ( 0.000 2.414 0.000) 2.414 2.661 ( -0.000 -0.417 0.000) 0.417 2.730 ( -0.000 -3.058 0.000) 3.058 2.745 ( 0.000 0.149 0.000) 0.149 2.775 ( -0.000 -0.186 0.000) 0.186 2.819 ( -0.000 -3.405 0.000) 3.405 3.322 ( 0.000 0.356 0.000) 0.356 3.342 ( 0.000 2.752 0.000) 2.752 3.435 ( -0.000 -0.597 0.000) 0.597 3.445 ( -0.000 -2.754 0.000) 2.754 4.403 ( 0.000 3.646 0.000) 3.646 4.520 ( -0.000 -4.741 0.000) 4.741 4.612 ( -0.000 -0.205 0.000) 0.205 4.651 ( -0.000 -3.422 0.000) 3.422 5.062 ( 0.000 2.914 0.000) 2.914 5.155 ( -0.000 -2.858 0.000) 2.858 5.184 ( 0.000 3.984 0.000) 3.984 5.220 ( 0.000 4.633 0.000) 4.633 5.344 ( -0.000 -3.571 0.000) 3.571 5.348 ( -0.000 -6.274 0.000) 6.274 5.604 ( 0.000 5.635 0.000) 5.635 5.832 ( -0.000 -4.940 0.000) 4.940 5.860 ( 0.000 3.473 0.000) 3.473 5.873 ( 0.000 0.444 0.000) 0.444 5.884 ( -0.000 -0.150 0.000) 0.150 5.890 ( -0.000 -0.132 0.000) 0.132 5.898 ( -0.000 -0.875 0.000) 0.875 5.938 ( -0.000 -2.068 0.000) 2.068 6.009 ( 0.000 1.403 0.000) 1.403 6.051 ( -0.000 -0.935 0.000) 0.935 6.130 ( 0.000 0.936 0.000) 0.936 6.156 ( -0.000 -0.785 0.000) 0.785 6.209 ( 0.000 13.623 0.000) 13.623 6.501 ( -0.000 -5.109 0.000) 5.109 6.611 ( 0.000 1.109 0.000) 1.109 6.654 ( -0.000 -1.526 0.000) 1.526 6.735 ( 0.000 3.448 0.000) 3.448 6.765 ( 0.000 0.552 0.000) 0.552 6.785 ( -0.000 -0.622 0.000) 0.622 6.883 ( -0.000 -4.066 0.000) 4.066 6.986 ( 0.000 3.387 0.000) 3.387 7.096 ( -0.000 -3.293 0.000) 3.293 7.186 ( 0.000 2.809 0.000) 2.809 7.424 ( -0.000 -13.157 0.000) 13.157 7.435 ( 0.000 2.021 0.000) 2.021 7.508 ( -0.000 -3.762 0.000) 3.762 7.554 ( 0.000 0.967 0.000) 0.967 7.563 ( -0.000 -0.803 0.000) 0.803 7.637 ( 0.000 0.887 0.000) 0.887 7.645 ( 0.000 1.180 0.000) 1.180 7.669 ( -0.000 -0.811 0.000) 0.811 7.671 ( -0.000 -0.983 0.000) 0.983 7.794 ( 0.000 1.781 0.000) 1.781 7.894 ( -0.000 -3.526 0.000) 3.526 8.059 ( 0.000 0.141 0.000) 0.141 8.062 ( 0.000 0.203 0.000) 0.203 8.067 ( -0.000 -0.258 0.000) 0.258 8.075 ( -0.000 -0.279 0.000) 0.279 8.354 ( 0.000 0.826 0.000) 0.826 8.382 ( -0.000 -0.858 0.000) 0.858 8.620 ( 0.000 13.889 0.000) 13.889 8.823 ( -0.000 -0.209 0.000) 0.209 8.836 ( 0.000 1.380 0.000) 1.380 8.880 ( -0.000 -1.184 0.000) 1.184 8.888 ( 0.000 0.554 0.000) 0.554 9.012 ( 0.000 0.937 0.000) 0.937 9.016 ( 0.000 0.546 0.000) 0.546 9.078 ( -0.000 -9.630 0.000) 9.630 9.087 ( -0.000 -0.304 0.000) 0.304 9.108 ( -0.000 -1.213 0.000) 1.213 9.332 ( 0.000 2.763 0.000) 2.763 9.367 ( -0.000 -2.148 0.000) 2.148 9.418 ( 0.000 2.913 0.000) 2.913 9.513 ( -0.000 -1.815 0.000) 1.815 9.687 ( 0.000 1.842 0.000) 1.842 9.745 ( -0.000 -1.546 0.000) 1.546 9.879 ( -0.000 -2.942 0.000) 2.942 9.938 ( -0.000 -1.137 0.000) 1.137 10.313 ( 0.000 0.653 0.000) 0.653 10.378 ( 0.000 1.823 0.000) 1.823 10.917 ( 0.000 1.742 0.000) 1.742 10.934 ( 0.000 2.142 0.000) 2.142 10.986 ( -0.000 -1.915 0.000) 1.915 11.002 ( -0.000 -0.873 0.000) 0.873 11.007 ( 0.000 1.001 0.000) 1.001 11.013 ( -0.000 -1.896 0.000) 1.896 11.084 ( 0.000 2.913 0.000) 2.913 11.138 ( -0.000 -2.118 0.000) 2.118 11.149 ( 0.000 0.897 0.000) 0.897 11.175 ( -0.000 -0.689 0.000) 0.689 11.287 ( 0.000 3.276 0.000) 3.276 11.338 ( -0.000 -0.591 0.000) 0.591 11.440 ( -0.000 -0.504 0.000) 0.504 11.447 ( -0.000 -1.858 0.000) 1.858 ======================= Grid point 15 (10/39) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 5.839 0.000 0.000) 5.839 0.412 ( 6.722 0.000 0.000) 6.722 0.555 ( 1.307 0.000 0.000) 1.307 0.646 ( 2.812 0.000 0.000) 2.812 0.675 ( -3.078 -0.000 0.000) 3.078 0.963 ( -0.944 -0.000 0.000) 0.944 1.300 ( -0.302 -0.000 0.000) 0.302 1.372 ( -3.156 -0.000 0.000) 3.156 1.533 ( -1.949 -0.000 0.000) 1.949 1.598 ( 2.191 0.000 0.000) 2.191 1.610 ( 0.165 0.000 0.000) 0.165 2.012 ( 0.183 0.000 0.000) 0.183 2.317 ( -0.348 -0.000 0.000) 0.348 2.524 ( 0.322 0.000 0.000) 0.322 2.613 ( 1.103 0.000 0.000) 1.103 2.655 ( -3.860 -0.000 0.000) 3.860 2.727 ( 1.558 0.000 0.000) 1.558 2.761 ( -0.713 -0.000 0.000) 0.713 2.798 ( 0.211 0.000 0.000) 0.211 2.828 ( 0.243 0.000 0.000) 0.243 3.283 ( -0.880 -0.000 0.000) 0.880 3.331 ( -0.070 -0.000 0.000) 0.070 3.472 ( -0.190 -0.000 0.000) 0.190 3.493 ( -0.205 -0.000 0.000) 0.205 4.362 ( 0.244 0.000 0.000) 0.244 4.625 ( 0.037 0.000 0.000) 0.037 4.630 ( 0.133 0.000 0.000) 0.133 4.740 ( 0.980 0.000 0.000) 0.980 5.014 ( 0.006 0.000 0.000) 0.006 5.120 ( -0.021 -0.000 0.000) 0.021 5.134 ( 0.232 0.000 0.000) 0.232 5.199 ( -0.055 -0.000 0.000) 0.055 5.408 ( 0.998 0.000 0.000) 0.998 5.480 ( -0.105 -0.000 0.000) 0.105 5.489 ( 0.350 0.000 0.000) 0.350 5.761 ( -0.178 -0.000 0.000) 0.178 5.835 ( 0.807 0.000 0.000) 0.807 5.864 ( -0.410 -0.000 0.000) 0.410 5.866 ( -0.027 -0.000 0.000) 0.027 5.910 ( 0.128 0.000 0.000) 0.128 5.915 ( 0.043 0.000 0.000) 0.043 5.947 ( -0.139 -0.000 0.000) 0.139 5.974 ( 0.167 0.000 0.000) 0.167 5.989 ( 0.172 0.000 0.000) 0.172 6.063 ( -0.070 -0.000 0.000) 0.070 6.110 ( -0.077 -0.000 0.000) 0.077 6.168 ( -0.090 -0.000 0.000) 0.090 6.569 ( 0.095 0.000 0.000) 0.095 6.591 ( 0.104 0.000 0.000) 0.104 6.668 ( 0.368 0.000 0.000) 0.368 6.690 ( 0.044 0.000 0.000) 0.044 6.761 ( -0.423 -0.000 0.000) 0.423 6.820 ( -0.899 -0.000 0.000) 0.899 6.931 ( -0.074 -0.000 0.000) 0.074 6.934 ( 0.107 0.000 0.000) 0.107 7.152 ( -0.042 -0.000 0.000) 0.042 7.157 ( 0.160 0.000 0.000) 0.160 7.401 ( -0.034 -0.000 0.000) 0.034 7.524 ( -0.018 -0.000 0.000) 0.018 7.561 ( -0.793 -0.000 0.000) 0.793 7.621 ( 0.097 0.000 0.000) 0.097 7.622 ( -0.002 -0.000 0.000) 0.002 7.649 ( -1.786 -0.000 0.000) 1.786 7.683 ( -0.128 -0.000 0.000) 0.128 7.683 ( 0.031 0.000 0.000) 0.031 7.742 ( -0.113 -0.000 0.000) 0.113 7.825 ( -0.404 -0.000 0.000) 0.404 7.827 ( -0.150 -0.000 0.000) 0.150 8.052 ( -0.164 -0.000 0.000) 0.164 8.058 ( 0.044 0.000 0.000) 0.044 8.071 ( -0.017 -0.000 0.000) 0.017 8.075 ( -0.141 -0.000 0.000) 0.141 8.257 ( -0.214 -0.000 0.000) 0.214 8.342 ( 0.034 0.000 0.000) 0.034 8.396 ( 0.011 0.000 0.000) 0.011 8.809 ( -0.099 -0.000 0.000) 0.099 8.810 ( -0.041 -0.000 0.000) 0.041 8.886 ( -0.058 -0.000 0.000) 0.058 8.886 ( -0.034 -0.000 0.000) 0.034 8.994 ( 0.017 0.000 0.000) 0.017 9.006 ( 0.033 0.000 0.000) 0.033 9.096 ( 0.022 0.000 0.000) 0.022 9.126 ( -0.080 -0.000 0.000) 0.080 9.288 ( -0.116 -0.000 0.000) 0.116 9.292 ( -0.159 -0.000 0.000) 0.159 9.297 ( 0.197 0.000 0.000) 0.197 9.510 ( -0.787 -0.000 0.000) 0.787 9.515 ( -0.125 -0.000 0.000) 0.125 9.541 ( 4.533 0.000 0.000) 4.533 9.653 ( -0.037 -0.000 0.000) 0.037 9.787 ( 1.139 0.000 0.000) 1.139 9.869 ( 0.166 0.000 0.000) 0.166 10.365 ( -0.777 -0.000 0.000) 0.777 10.563 ( -4.640 -0.000 0.000) 4.640 10.886 ( -0.299 -0.000 0.000) 0.299 10.891 ( 0.040 0.000 0.000) 0.040 10.972 ( -0.473 -0.000 0.000) 0.473 11.017 ( -0.584 -0.000 0.000) 0.584 11.020 ( 0.495 0.000 0.000) 0.495 11.042 ( -0.054 -0.000 0.000) 0.054 11.042 ( 0.555 0.000 0.000) 0.555 11.141 ( 0.570 0.000 0.000) 0.570 11.201 ( -0.485 -0.000 0.000) 0.485 11.216 ( 0.971 0.000 0.000) 0.971 11.268 ( 3.114 0.000 0.000) 3.114 11.360 ( -0.692 -0.000 0.000) 0.692 11.428 ( 0.139 0.000 0.000) 0.139 11.469 ( -1.448 -0.000 0.000) 1.448 ======================= Grid point 16 (11/39) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -1.160 2.772 0.000) 3.005 0.542 ( 2.627 -17.074 0.000) 17.275 0.589 ( 3.008 -13.256 0.000) 13.593 0.600 ( -0.025 7.622 0.000) 7.622 0.712 ( -1.721 -8.153 0.000) 8.333 1.005 ( -0.700 -5.773 0.000) 5.816 1.276 ( -0.591 2.667 0.000) 2.731 1.296 ( -1.779 5.669 0.000) 5.941 1.433 ( -1.026 8.405 0.000) 8.467 1.536 ( 0.990 10.395 0.000) 10.442 1.689 ( -0.051 -7.642 0.000) 7.642 2.024 ( 0.380 -0.546 0.000) 0.665 2.347 ( -0.344 -4.139 0.000) 4.153 2.554 ( 1.851 -2.103 0.000) 2.801 2.621 ( -3.604 -1.386 0.000) 3.861 2.631 ( 1.386 -0.517 0.000) 1.479 2.726 ( 0.430 2.085 0.000) 2.129 2.753 ( -0.169 0.191 0.000) 0.255 2.789 ( 0.106 1.314 0.000) 1.318 2.826 ( 0.543 1.056 0.000) 1.187 3.282 ( -0.735 -1.087 0.000) 1.313 3.337 ( -0.220 -1.069 0.000) 1.091 3.459 ( -0.274 1.278 0.000) 1.307 3.481 ( -0.173 1.223 0.000) 1.235 4.372 ( 0.076 -1.181 0.000) 1.184 4.594 ( 0.081 3.756 0.000) 3.757 4.621 ( 0.065 1.147 0.000) 1.149 4.726 ( 0.625 3.091 0.000) 3.153 5.027 ( -0.001 -1.685 0.000) 1.685 5.137 ( 0.022 -2.235 0.000) 2.235 5.164 ( 0.154 -3.356 0.000) 3.360 5.186 ( -0.024 1.564 0.000) 1.564 5.392 ( 0.714 2.870 0.000) 2.958 5.431 ( -0.069 5.504 0.000) 5.504 5.540 ( 0.796 -5.275 0.000) 5.335 5.795 ( -0.096 -3.714 0.000) 3.715 5.824 ( 1.375 3.180 0.000) 3.464 5.863 ( -0.228 -0.437 0.000) 0.493 5.867 ( -0.028 -0.126 0.000) 0.129 5.906 ( 0.072 0.717 0.000) 0.721 5.913 ( 0.036 0.403 0.000) 0.405 5.968 ( 0.101 1.035 0.000) 1.040 5.998 ( 0.090 -0.972 0.000) 0.976 6.021 ( -0.065 -9.764 0.000) 9.764 6.059 ( -0.048 0.535 0.000) 0.537 6.114 ( -0.038 -0.677 0.000) 0.678 6.164 ( -0.040 0.381 0.000) 0.383 6.555 ( 0.054 1.997 0.000) 1.998 6.597 ( 0.152 -0.602 0.000) 0.621 6.667 ( 0.488 0.911 0.000) 1.034 6.701 ( 0.030 -1.482 0.000) 1.482 6.759 ( -0.472 -0.435 0.000) 0.642 6.803 ( -1.048 0.566 0.000) 1.191 6.919 ( -0.052 1.657 0.000) 1.658 6.950 ( 0.098 -1.971 0.000) 1.974 7.142 ( 0.094 2.186 0.000) 2.188 7.159 ( -0.017 -0.985 0.000) 0.985 7.409 ( -0.014 -1.105 0.000) 1.105 7.511 ( 0.005 1.961 0.000) 1.961 7.552 ( -0.974 -0.178 0.000) 0.990 7.616 ( -0.956 0.794 0.000) 1.243 7.627 ( 0.009 -0.570 0.000) 0.570 7.632 ( -0.518 -0.461 0.000) 0.693 7.669 ( -0.149 14.750 0.000) 14.751 7.677 ( -0.068 0.527 0.000) 0.532 7.681 ( -0.046 0.880 0.000) 0.881 7.754 ( 0.063 -1.647 0.000) 1.648 7.832 ( -0.286 -0.584 0.000) 0.651 8.052 ( -0.091 -0.152 0.000) 0.177 8.060 ( 0.034 -0.204 0.000) 0.206 8.070 ( 0.007 0.092 0.000) 0.092 8.072 ( -0.075 0.154 0.000) 0.171 8.345 ( 0.009 -0.490 0.000) 0.490 8.392 ( 0.007 0.513 0.000) 0.513 8.404 ( -0.133 -15.382 0.000) 15.382 8.812 ( -0.038 -0.227 0.000) 0.230 8.816 ( -0.032 -1.039 0.000) 1.039 8.882 ( -0.042 0.536 0.000) 0.538 8.885 ( -0.028 0.056 0.000) 0.063 9.000 ( 0.009 -0.712 0.000) 0.712 9.010 ( 0.018 -0.438 0.000) 0.439 9.094 ( 0.017 0.319 0.000) 0.320 9.119 ( -0.047 0.849 0.000) 0.850 9.185 ( -0.163 7.852 0.000) 7.854 9.302 ( 0.012 -0.440 0.000) 0.440 9.368 ( 0.025 -4.596 0.000) 4.596 9.489 ( 0.294 2.797 0.000) 2.812 9.498 ( -0.430 0.650 0.000) 0.779 9.621 ( 1.905 -4.343 0.000) 4.743 9.663 ( -0.010 -1.355 0.000) 1.355 9.795 ( 1.278 0.739 0.000) 1.476 9.877 ( 1.007 -0.309 0.000) 1.054 10.353 ( -1.161 0.184 0.000) 1.176 10.499 ( -2.897 2.090 0.000) 3.572 10.893 ( -0.159 -1.298 0.000) 1.308 10.906 ( 0.011 -1.818 0.000) 1.818 10.971 ( -0.276 -0.408 0.000) 0.492 11.003 ( -0.349 1.159 0.000) 1.210 11.024 ( 0.491 0.806 0.000) 0.944 11.043 ( -0.319 -0.955 0.000) 1.007 11.044 ( 0.344 0.441 0.000) 0.559 11.148 ( 0.308 -0.196 0.000) 0.365 11.192 ( -0.157 0.621 0.000) 0.641 11.213 ( 0.530 1.555 0.000) 1.643 11.304 ( 1.989 -0.467 0.000) 2.043 11.361 ( -0.481 -1.194 0.000) 1.287 11.418 ( 0.197 1.616 0.000) 1.628 11.449 ( -1.039 0.526 0.000) 1.164 ======================= Grid point 17 (12/39) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 0.000 9.898 0.000) 9.898 0.471 ( 0.000 2.378 0.000) 2.378 0.823 ( -0.000 -14.374 0.000) 14.374 0.825 ( -0.000 -17.450 0.000) 17.450 0.854 ( -0.000 -11.951 0.000) 11.951 1.073 ( -0.000 -1.945 0.000) 1.945 1.195 ( 0.000 4.839 0.000) 4.839 1.213 ( 0.000 5.049 0.000) 5.049 1.279 ( 0.000 11.073 0.000) 11.073 1.347 ( 0.000 14.499 0.000) 14.499 1.809 ( -0.000 -8.171 0.000) 8.171 2.012 ( 0.000 2.977 0.000) 2.977 2.420 ( -0.000 -5.708 0.000) 5.708 2.613 ( -0.000 -2.340 0.000) 2.340 2.623 ( -0.000 -3.402 0.000) 3.402 2.655 ( -0.000 -1.016 0.000) 1.016 2.675 ( 0.000 4.656 0.000) 4.656 2.750 ( 0.000 0.160 0.000) 0.160 2.769 ( 0.000 1.103 0.000) 1.103 2.808 ( 0.000 1.756 0.000) 1.756 3.298 ( -0.000 -1.552 0.000) 1.552 3.359 ( -0.000 -2.018 0.000) 2.018 3.430 ( 0.000 2.235 0.000) 2.235 3.457 ( 0.000 1.700 0.000) 1.700 4.401 ( -0.000 -2.825 0.000) 2.825 4.532 ( 0.000 4.399 0.000) 4.399 4.606 ( 0.000 0.644 0.000) 0.644 4.671 ( 0.000 4.190 0.000) 4.190 5.061 ( -0.000 -2.886 0.000) 2.886 5.154 ( 0.000 2.742 0.000) 2.742 5.185 ( -0.000 -4.211 0.000) 4.211 5.224 ( -0.000 -4.381 0.000) 4.381 5.341 ( 0.000 6.170 0.000) 6.170 5.347 ( 0.000 3.652 0.000) 3.652 5.641 ( -0.000 -7.031 0.000) 7.031 5.770 ( 0.000 5.046 0.000) 5.046 5.850 ( -0.000 -3.676 0.000) 3.676 5.870 ( -0.000 -0.308 0.000) 0.308 5.871 ( -0.000 -0.780 0.000) 0.780 5.894 ( 0.000 0.856 0.000) 0.856 5.905 ( 0.000 0.600 0.000) 0.600 5.946 ( 0.000 2.048 0.000) 2.048 6.016 ( -0.000 -1.302 0.000) 1.302 6.047 ( 0.000 1.003 0.000) 1.003 6.127 ( -0.000 -1.036 0.000) 1.036 6.156 ( 0.000 0.700 0.000) 0.700 6.204 ( -0.000 -13.688 0.000) 13.688 6.505 ( 0.000 5.107 0.000) 5.107 6.611 ( -0.000 -1.153 0.000) 1.153 6.652 ( 0.000 1.416 0.000) 1.416 6.738 ( -0.000 -3.566 0.000) 3.566 6.764 ( -0.000 -0.660 0.000) 0.660 6.786 ( 0.000 0.779 0.000) 0.779 6.877 ( 0.000 4.122 0.000) 4.122 6.990 ( -0.000 -3.290 0.000) 3.290 7.098 ( 0.000 3.585 0.000) 3.585 7.186 ( -0.000 -3.021 0.000) 3.021 7.410 ( 0.000 12.435 0.000) 12.435 7.433 ( -0.000 -2.019 0.000) 2.019 7.511 ( 0.000 3.859 0.000) 3.859 7.548 ( -0.000 -0.240 0.000) 0.240 7.591 ( 0.000 1.363 0.000) 1.363 7.639 ( -0.000 -0.994 0.000) 0.994 7.641 ( -0.000 -0.901 0.000) 0.901 7.666 ( 0.000 0.903 0.000) 0.903 7.674 ( 0.000 0.684 0.000) 0.684 7.790 ( -0.000 -2.981 0.000) 2.981 7.833 ( 0.000 0.311 0.000) 0.311 8.055 ( -0.000 -0.273 0.000) 0.273 8.064 ( -0.000 -0.282 0.000) 0.282 8.069 ( 0.000 0.118 0.000) 0.118 8.069 ( 0.000 0.221 0.000) 0.221 8.355 ( -0.000 -0.800 0.000) 0.800 8.382 ( 0.000 0.876 0.000) 0.876 8.634 ( -0.000 -14.684 0.000) 14.684 8.812 ( 0.000 0.431 0.000) 0.431 8.836 ( -0.000 -1.606 0.000) 1.606 8.870 ( 0.000 0.942 0.000) 0.942 8.887 ( -0.000 -0.781 0.000) 0.781 9.013 ( -0.000 -0.880 0.000) 0.880 9.018 ( -0.000 -0.526 0.000) 0.526 9.056 ( 0.000 9.262 0.000) 9.262 9.089 ( 0.000 0.196 0.000) 0.196 9.103 ( 0.000 1.216 0.000) 1.216 9.312 ( -0.000 -1.110 0.000) 1.110 9.421 ( -0.000 -0.930 0.000) 0.930 9.449 ( 0.000 1.111 0.000) 1.111 9.481 ( 0.000 1.317 0.000) 1.317 9.689 ( -0.000 -2.011 0.000) 2.011 9.694 ( -0.000 -3.487 0.000) 3.487 9.797 ( -0.000 -0.274 0.000) 0.274 9.898 ( -0.000 -1.246 0.000) 1.246 10.336 ( 0.000 0.784 0.000) 0.784 10.448 ( 0.000 2.540 0.000) 2.540 10.918 ( -0.000 -2.118 0.000) 2.118 10.940 ( -0.000 -2.595 0.000) 2.595 10.978 ( -0.000 -0.704 0.000) 0.704 10.978 ( 0.000 1.886 0.000) 1.886 11.004 ( 0.000 2.013 0.000) 2.013 11.036 ( 0.000 0.813 0.000) 0.813 11.066 ( -0.000 -2.186 0.000) 2.186 11.152 ( 0.000 0.049 0.000) 0.049 11.180 ( 0.000 0.925 0.000) 0.925 11.185 ( 0.000 2.413 0.000) 2.413 11.321 ( -0.000 -0.440 0.000) 0.440 11.383 ( -0.000 -2.082 0.000) 2.082 11.385 ( 0.000 2.888 0.000) 2.888 11.437 ( 0.000 0.319 0.000) 0.319 ======================= Grid point 23 (13/39) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 0.000 0.000 0.000) 0.000 0.500 ( 0.000 0.000 0.000) 0.000 0.545 ( 0.000 0.000 0.000) 0.000 0.626 ( 0.000 0.000 0.000) 0.000 0.672 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.569 ( -0.000 -0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.746 ( -0.000 -0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.427 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.857 ( 0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 5.866 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.916 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.976 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 6.063 ( 0.000 0.000 0.000) 0.000 6.109 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.570 ( 0.000 0.000 0.000) 0.000 6.593 ( 0.000 0.000 0.000) 0.000 6.677 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.753 ( 0.000 0.000 0.000) 0.000 6.800 ( 0.000 0.000 0.000) 0.000 6.930 ( 0.000 0.000 0.000) 0.000 6.935 ( 0.000 0.000 0.000) 0.000 7.152 ( 0.000 0.000 0.000) 0.000 7.159 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 0.000 0.000) 0.000 7.524 ( 0.000 0.000 0.000) 0.000 7.545 ( 0.000 0.000 0.000) 0.000 7.620 ( 0.000 0.000 0.000) 0.000 7.622 ( 0.000 0.000 0.000) 0.000 7.622 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 7.820 ( 0.000 0.000 0.000) 0.000 7.825 ( 0.000 0.000 0.000) 0.000 8.050 ( 0.000 0.000 0.000) 0.000 8.059 ( 0.000 0.000 0.000) 0.000 8.071 ( 0.000 0.000 0.000) 0.000 8.073 ( 0.000 0.000 0.000) 0.000 8.253 ( 0.000 0.000 0.000) 0.000 8.342 ( 0.000 0.000 0.000) 0.000 8.396 ( 0.000 0.000 0.000) 0.000 8.808 ( 0.000 0.000 0.000) 0.000 8.810 ( 0.000 0.000 0.000) 0.000 8.885 ( 0.000 0.000 0.000) 0.000 8.886 ( 0.000 0.000 0.000) 0.000 8.994 ( 0.000 0.000 0.000) 0.000 9.007 ( 0.000 0.000 0.000) 0.000 9.096 ( 0.000 0.000 0.000) 0.000 9.125 ( 0.000 0.000 0.000) 0.000 9.286 ( 0.000 0.000 0.000) 0.000 9.290 ( 0.000 0.000 0.000) 0.000 9.299 ( 0.000 0.000 0.000) 0.000 9.500 ( 0.000 0.000 0.000) 0.000 9.514 ( 0.000 0.000 0.000) 0.000 9.599 ( -0.000 -0.000 0.000) 0.000 9.652 ( 0.000 0.000 0.000) 0.000 9.809 ( 0.000 0.000 0.000) 0.000 9.878 ( 0.000 0.000 0.000) 0.000 10.350 ( 0.000 0.000 0.000) 0.000 10.495 ( 0.000 0.000 0.000) 0.000 10.882 ( 0.000 0.000 0.000) 0.000 10.892 ( 0.000 0.000 0.000) 0.000 10.966 ( 0.000 0.000 0.000) 0.000 11.010 ( 0.000 0.000 0.000) 0.000 11.031 ( 0.000 0.000 0.000) 0.000 11.036 ( -0.000 -0.000 0.000) 0.000 11.049 ( 0.000 0.000 0.000) 0.000 11.149 ( 0.000 0.000 0.000) 0.000 11.195 ( 0.000 0.000 0.000) 0.000 11.228 ( 0.000 0.000 0.000) 0.000 11.315 ( 0.000 0.000 0.000) 0.000 11.348 ( 0.000 0.000 0.000) 0.000 11.432 ( 0.000 0.000 0.000) 0.000 11.445 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 39 (14/39) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( 0.000 0.000 10.299) 10.299 0.473 ( 0.000 0.000 21.782) 21.782 0.520 ( 0.000 0.000 22.462) 22.462 0.627 ( 0.000 0.000 13.792) 13.792 0.631 ( 0.000 0.000 -7.681) 7.681 1.069 ( 0.000 0.000 7.949) 7.949 1.187 ( 0.000 0.000 -7.877) 7.877 1.359 ( 0.000 0.000 -11.155) 11.155 1.407 ( 0.000 0.000 -4.623) 4.623 1.422 ( 0.000 0.000 -14.759) 14.759 1.761 ( 0.000 0.000 8.690) 8.690 2.021 ( 0.000 0.000 -0.503) 0.503 2.416 ( 0.000 0.000 6.545) 6.545 2.609 ( 0.000 0.000 0.925) 0.925 2.640 ( 0.000 0.000 -0.161) 0.161 2.667 ( 0.000 0.000 1.255) 1.255 2.699 ( 0.000 0.000 -3.879) 3.879 2.754 ( 0.000 0.000 -1.912) 1.912 2.780 ( 0.000 0.000 -0.091) 0.091 2.854 ( 0.000 0.000 -2.344) 2.344 3.304 ( 0.000 0.000 1.041) 1.041 3.328 ( 0.000 0.000 1.432) 1.432 3.423 ( 0.000 0.000 -2.162) 2.162 3.464 ( 0.000 0.000 -2.364) 2.364 4.381 ( 0.000 0.000 2.629) 2.629 4.558 ( 0.000 0.000 -4.709) 4.709 4.613 ( 0.000 0.000 -0.724) 0.724 4.675 ( 0.000 0.000 -3.243) 3.243 5.044 ( 0.000 0.000 2.499) 2.499 5.169 ( 0.000 0.000 3.537) 3.537 5.175 ( 0.000 0.000 -2.247) 2.247 5.181 ( 0.000 0.000 4.232) 4.232 5.368 ( 0.000 0.000 -3.550) 3.550 5.394 ( 0.000 0.000 -5.466) 5.466 5.584 ( 0.000 0.000 6.391) 6.391 5.828 ( 0.000 0.000 3.435) 3.435 5.863 ( 0.000 0.000 -4.107) 4.107 5.871 ( 0.000 0.000 0.382) 0.382 5.879 ( 0.000 0.000 0.079) 0.079 5.898 ( 0.000 0.000 -0.580) 0.580 5.900 ( 0.000 0.000 -0.854) 0.854 5.951 ( 0.000 0.000 -1.547) 1.547 6.003 ( 0.000 0.000 1.506) 1.506 6.059 ( 0.000 0.000 -0.659) 0.659 6.114 ( 0.000 0.000 12.822) 12.822 6.123 ( 0.000 0.000 0.830) 0.830 6.162 ( 0.000 0.000 -0.580) 0.580 6.535 ( 0.000 0.000 -3.043) 3.043 6.605 ( 0.000 0.000 0.927) 0.927 6.665 ( 0.000 0.000 -1.354) 1.354 6.717 ( 0.000 0.000 2.613) 2.613 6.762 ( 0.000 0.000 0.452) 0.452 6.789 ( 0.000 0.000 -0.527) 0.527 6.906 ( 0.000 0.000 -2.474) 2.474 6.965 ( 0.000 0.000 2.635) 2.635 7.122 ( 0.000 0.000 -2.805) 2.805 7.167 ( 0.000 0.000 1.583) 1.583 7.422 ( 0.000 0.000 1.642) 1.642 7.484 ( 0.000 0.000 -6.545) 6.545 7.545 ( 0.000 0.000 0.505) 0.505 7.572 ( 0.000 0.000 -12.044) 12.044 7.576 ( 0.000 0.000 -0.665) 0.665 7.627 ( 0.000 0.000 0.844) 0.844 7.636 ( 0.000 0.000 0.988) 0.988 7.673 ( 0.000 0.000 -0.783) 0.783 7.680 ( 0.000 0.000 -0.659) 0.659 7.777 ( 0.000 0.000 1.686) 1.686 7.923 ( 0.000 0.000 -2.949) 2.949 8.058 ( 0.000 0.000 0.198) 0.198 8.060 ( 0.000 0.000 0.112) 0.112 8.069 ( 0.000 0.000 -0.198) 0.198 8.075 ( 0.000 0.000 -0.359) 0.359 8.349 ( 0.000 0.000 0.714) 0.714 8.388 ( 0.000 0.000 -0.693) 0.693 8.509 ( 0.000 0.000 15.238) 15.238 8.824 ( 0.000 0.000 0.157) 0.157 8.826 ( 0.000 0.000 1.177) 1.177 8.885 ( 0.000 0.000 -0.073) 0.073 8.886 ( 0.000 0.000 -1.091) 1.091 9.007 ( 0.000 0.000 1.004) 1.004 9.013 ( 0.000 0.000 0.618) 0.618 9.090 ( 0.000 0.000 -0.374) 0.374 9.116 ( 0.000 0.000 -1.141) 1.141 9.122 ( 0.000 0.000 -9.173) 9.173 9.306 ( 0.000 0.000 0.775) 0.775 9.383 ( 0.000 0.000 -1.361) 1.361 9.402 ( 0.000 0.000 3.121) 3.121 9.504 ( 0.000 0.000 -1.338) 1.338 9.674 ( 0.000 0.000 1.617) 1.617 9.754 ( 0.000 0.000 -1.357) 1.357 9.905 ( 0.000 0.000 -1.164) 1.164 9.938 ( 0.000 0.000 -2.845) 2.845 10.305 ( 0.000 0.000 0.298) 0.298 10.338 ( 0.000 0.000 -0.925) 0.925 10.914 ( 0.000 0.000 1.353) 1.353 10.915 ( 0.000 0.000 2.162) 2.162 10.996 ( 0.000 0.000 0.492) 0.492 10.998 ( 0.000 0.000 -1.539) 1.539 11.020 ( 0.000 0.000 -0.558) 0.558 11.024 ( 0.000 0.000 -1.636) 1.636 11.058 ( 0.000 0.000 2.534) 2.534 11.130 ( 0.000 0.000 -0.075) 0.075 11.138 ( 0.000 0.000 -1.260) 1.260 11.194 ( 0.000 0.000 -2.312) 2.312 11.259 ( 0.000 0.000 3.388) 3.388 11.369 ( 0.000 0.000 1.722) 1.722 11.414 ( 0.000 0.000 -3.021) 3.021 11.459 ( 0.000 0.000 -1.528) 1.528 ======================= Grid point 40 (15/39) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 4.380 -1.838 10.273) 11.318 0.353 ( 7.704 1.667 13.569) 15.692 0.626 ( 2.533 2.292 11.879) 12.360 0.666 ( 0.713 -4.167 -6.978) 8.159 0.804 ( 1.772 -19.665 18.491) 27.051 1.098 ( 0.755 -2.448 5.783) 6.325 1.161 ( 0.609 3.509 -6.689) 7.578 1.258 ( 0.060 10.994 -15.636) 19.114 1.385 ( -0.463 2.191 -2.221) 3.154 1.461 ( 0.185 -2.762 -5.649) 6.291 1.790 ( -0.113 -3.103 5.489) 6.307 1.986 ( -0.196 4.184 -1.880) 4.591 2.440 ( -0.606 -3.382 5.065) 6.121 2.595 ( -2.344 -0.317 0.452) 2.408 2.618 ( -1.983 0.895 -0.211) 2.186 2.669 ( 1.967 1.140 -0.216) 2.284 2.706 ( -0.327 -0.735 -2.361) 2.494 2.746 ( 0.430 1.414 -1.589) 2.170 2.773 ( -0.504 0.530 -0.213) 0.762 2.832 ( -1.544 1.469 -1.850) 2.822 3.299 ( 0.340 0.356 0.201) 0.532 3.344 ( 0.359 -0.839 0.742) 1.176 3.417 ( 0.778 0.683 -1.409) 1.749 3.474 ( 0.420 -0.551 -1.125) 1.321 4.406 ( 0.028 -3.078 3.299) 4.512 4.533 ( 0.039 1.965 -2.581) 3.244 4.631 ( -0.013 -0.928 -0.447) 1.030 4.685 ( -0.056 -1.184 -1.725) 2.093 5.052 ( -0.011 -1.108 2.108) 2.381 5.127 ( -0.059 1.950 1.437) 2.423 5.165 ( -0.016 1.222 -1.954) 2.305 5.244 ( -0.050 -4.941 4.954) 6.997 5.305 ( -0.124 5.126 -4.813) 7.032 5.448 ( -0.161 -4.284 -4.497) 6.213 5.533 ( -1.129 4.906 5.955) 7.798 5.815 ( -3.482 3.121 -4.262) 6.327 5.844 ( -0.114 -1.748 2.534) 3.081 5.861 ( -0.036 0.669 -0.267) 0.721 5.878 ( 0.072 1.378 -1.040) 1.728 5.891 ( -0.077 -1.153 0.760) 1.383 5.919 ( 0.060 -0.974 -0.017) 0.976 5.947 ( 0.054 0.713 -1.367) 1.543 6.004 ( 0.043 -0.237 1.130) 1.156 6.055 ( -0.036 0.479 -0.649) 0.808 6.126 ( -0.023 -0.440 0.725) 0.849 6.160 ( 0.023 0.300 -0.506) 0.589 6.171 ( -0.060 -7.164 11.060) 13.178 6.528 ( -0.063 1.246 -2.627) 2.908 6.606 ( -0.179 -0.335 0.743) 0.835 6.655 ( -0.505 0.771 -1.108) 1.441 6.729 ( -0.009 -1.800 2.841) 3.363 6.767 ( 0.538 -0.246 0.464) 0.752 6.794 ( 1.119 0.298 -0.550) 1.282 6.918 ( 0.024 -1.271 -2.050) 2.412 6.959 ( -0.116 0.529 2.446) 2.506 7.114 ( -0.141 1.154 -2.638) 2.883 7.163 ( -0.001 0.290 1.156) 1.191 7.424 ( 0.005 -0.597 1.249) 1.384 7.479 ( -0.832 1.827 -7.021) 7.303 7.539 ( -0.654 3.920 -7.224) 8.245 7.561 ( 1.496 0.556 -1.370) 2.103 7.595 ( 2.933 0.825 -1.972) 3.629 7.626 ( 0.028 -0.120 0.441) 0.458 7.644 ( 0.273 -0.704 0.855) 1.140 7.667 ( 0.034 0.684 -0.857) 1.097 7.680 ( 0.003 0.114 -0.423) 0.438 7.783 ( -0.085 -0.884 1.595) 1.825 7.846 ( -0.310 3.706 1.606) 4.051 8.059 ( 0.011 -0.062 0.151) 0.163 8.060 ( -0.054 -0.117 0.116) 0.173 8.068 ( -0.016 0.114 -0.149) 0.188 8.074 ( -0.070 0.114 -0.327) 0.353 8.352 ( 0.006 -0.375 0.611) 0.717 8.385 ( -0.008 0.326 -0.581) 0.666 8.585 ( -0.188 -8.241 11.259) 13.954 8.815 ( -0.006 0.183 0.367) 0.410 8.839 ( -0.131 -0.949 0.908) 1.321 8.871 ( -0.014 0.806 -0.709) 1.073 8.895 ( -0.203 -0.370 -0.205) 0.469 9.010 ( -0.006 -0.384 0.788) 0.876 9.015 ( 0.005 -0.249 0.486) 0.546 9.089 ( 0.019 0.156 -0.247) 0.293 9.095 ( 0.044 3.398 -7.541) 8.272 9.112 ( -0.024 0.525 -0.941) 1.078 9.299 ( 0.184 0.561 0.533) 0.795 9.380 ( 1.000 1.434 -2.043) 2.689 9.427 ( -0.014 -3.020 3.487) 4.613 9.540 ( -0.026 -3.124 -0.864) 3.241 9.679 ( -0.079 -0.727 1.337) 1.524 9.750 ( 0.026 0.651 -1.243) 1.403 9.801 ( -12.806 -0.125 2.314) 13.014 9.878 ( -2.190 1.717 -1.868) 3.351 10.356 ( 1.708 -0.881 -0.439) 1.971 10.396 ( 10.317 2.402 -3.708) 11.223 10.909 ( -0.077 -0.079 1.208) 1.213 10.933 ( 0.229 -1.441 1.799) 2.316 10.988 ( -0.008 1.124 -1.506) 1.879 10.996 ( -0.158 -0.397 0.505) 0.662 11.020 ( -0.430 0.181 -1.184) 1.272 11.034 ( -0.013 -1.545 -0.638) 1.672 11.052 ( -0.022 0.643 2.286) 2.374 11.136 ( 0.435 -0.571 -0.097) 0.725 11.145 ( 0.789 0.070 -0.859) 1.168 11.182 ( -0.162 1.162 -1.589) 1.975 11.273 ( -0.044 -1.651 2.580) 3.063 11.367 ( 0.441 0.523 1.514) 1.661 11.410 ( -0.398 0.197 -2.684) 2.720 11.454 ( 0.413 1.127 -1.655) 2.044 ======================= Grid point 41 (16/39) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 6.052 -6.949 1.543) 9.343 0.502 ( 4.672 -10.959 1.264) 11.980 0.609 ( 1.785 3.216 9.139) 9.852 0.766 ( 1.122 -7.756 -7.218) 10.654 1.024 ( -0.785 11.987 -7.972) 14.418 1.054 ( 0.157 3.976 -2.116) 4.507 1.126 ( 1.546 -9.344 1.492) 9.588 1.196 ( 1.511 -4.947 6.698) 8.463 1.343 ( -0.412 2.891 1.905) 3.486 1.471 ( -0.357 2.636 2.888) 3.926 1.830 ( -0.427 -2.569 0.527) 2.657 1.916 ( 0.156 4.394 -5.323) 6.904 2.486 ( -1.748 -3.989 1.556) 4.624 2.558 ( -1.270 2.205 -1.292) 2.854 2.606 ( -0.600 -1.710 0.557) 1.896 2.670 ( 0.994 1.401 -0.314) 1.747 2.709 ( -0.746 -0.617 -1.576) 1.849 2.727 ( 0.812 1.784 -1.200) 2.298 2.757 ( -0.922 0.240 -0.107) 0.959 2.788 ( -1.170 1.957 -0.920) 2.459 3.305 ( 0.368 -0.584 -0.932) 1.159 3.342 ( 0.210 1.303 -1.716) 2.165 3.435 ( 0.717 -1.600 1.397) 2.242 3.480 ( 0.424 0.593 0.588) 0.937 4.462 ( -0.034 -4.120 4.366) 6.003 4.516 ( 0.083 0.534 0.306) 0.621 4.636 ( 0.023 -0.225 1.284) 1.304 4.688 ( 0.071 1.309 2.329) 2.673 5.075 ( -0.022 -1.942 1.099) 2.231 5.120 ( -0.101 -1.087 -1.708) 2.027 5.141 ( 0.017 1.913 -1.196) 2.256 5.227 ( -0.026 5.075 -4.994) 7.120 5.315 ( -0.126 -4.618 4.946) 6.767 5.446 ( -0.967 4.615 4.703) 6.659 5.513 ( -0.119 -4.960 -5.089) 7.107 5.709 ( -3.198 5.377 -5.027) 8.026 5.853 ( -0.112 0.188 -0.746) 0.778 5.862 ( 0.121 0.948 -1.135) 1.484 5.873 ( -0.105 -2.234 1.179) 2.528 5.907 ( -0.107 -1.122 1.250) 1.683 5.927 ( 0.082 0.062 0.917) 0.923 5.931 ( 0.104 1.512 -0.817) 1.721 6.012 ( 0.096 -0.803 0.249) 0.846 6.044 ( -0.076 0.883 -0.586) 1.063 6.134 ( -0.031 -0.679 0.450) 0.816 6.154 ( 0.009 0.550 -0.254) 0.606 6.297 ( -0.086 -9.126 6.569) 11.245 6.492 ( -0.063 3.564 -1.249) 3.777 6.611 ( -0.193 -0.631 0.320) 0.734 6.637 ( -0.301 0.992 -0.655) 1.226 6.772 ( 0.033 -4.071 3.394) 5.300 6.780 ( 0.587 -0.603 0.376) 0.922 6.800 ( 0.821 0.610 -0.367) 1.087 6.911 ( -0.028 2.868 1.945) 3.465 6.973 ( -0.072 -2.917 -0.699) 3.000 7.081 ( -0.182 3.052 -1.646) 3.472 7.170 ( 0.012 -1.584 -0.781) 1.766 7.354 ( -0.975 10.455 -6.924) 12.578 7.440 ( 0.018 -1.439 0.665) 1.585 7.491 ( 0.029 1.831 -1.138) 2.156 7.585 ( 1.412 -0.859 0.617) 1.764 7.610 ( 2.059 1.041 -0.051) 2.308 7.633 ( 0.035 -0.670 -0.198) 0.699 7.655 ( 0.150 0.529 -0.417) 0.690 7.658 ( 0.092 -0.192 0.167) 0.271 7.675 ( -0.043 0.498 -0.030) 0.500 7.801 ( 0.063 -1.425 1.034) 1.762 7.832 ( -0.092 -0.039 -0.909) 0.914 8.060 ( -0.002 -0.125 0.054) 0.136 8.062 ( -0.039 -0.141 0.084) 0.169 8.066 ( -0.005 0.143 -0.047) 0.151 8.070 ( -0.110 0.192 -0.226) 0.316 8.359 ( 0.005 -0.607 0.395) 0.724 8.378 ( -0.007 0.576 -0.294) 0.647 8.717 ( -0.030 -9.088 6.566) 11.212 8.818 ( 0.074 -0.376 0.318) 0.498 8.851 ( -0.098 -0.891 0.909) 1.277 8.861 ( -0.026 0.538 -0.800) 0.964 8.895 ( -0.170 -0.225 0.136) 0.313 9.016 ( -0.025 -0.206 0.158) 0.260 9.019 ( -0.009 0.241 -0.194) 0.309 9.024 ( -0.014 5.466 -3.601) 6.545 9.087 ( 0.046 0.022 0.041) 0.065 9.101 ( -0.051 0.749 -0.418) 0.859 9.305 ( 0.161 -1.197 -0.716) 1.404 9.363 ( 1.203 2.603 -2.062) 3.532 9.477 ( -0.060 -3.410 3.707) 5.037 9.558 ( -0.251 0.942 2.992) 3.147 9.691 ( -0.582 -1.420 0.148) 1.542 9.719 ( -4.739 -2.326 -1.697) 5.545 9.745 ( -0.910 -0.308 -0.190) 0.979 9.818 ( -1.884 2.941 -2.533) 4.315 10.394 ( 1.405 -1.600 0.001) 2.130 10.437 ( 4.696 2.935 -1.972) 5.879 10.917 ( -0.059 -1.038 0.198) 1.058 10.956 ( 0.280 -0.430 0.519) 0.730 10.969 ( -0.141 0.442 -0.470) 0.660 11.005 ( -0.295 -0.550 0.560) 0.838 11.010 ( -0.263 0.294 -0.002) 0.395 11.037 ( 0.258 1.184 2.055) 2.385 11.065 ( -0.344 -2.547 -1.183) 2.829 11.135 ( 0.606 2.350 -1.334) 2.770 11.154 ( 0.478 -0.935 0.373) 1.114 11.173 ( 0.173 0.106 -0.269) 0.337 11.302 ( -0.087 -2.397 1.633) 2.902 11.362 ( 0.709 1.346 1.123) 1.891 11.402 ( -0.755 -0.328 -1.968) 2.133 11.435 ( 0.198 1.806 -1.443) 2.320 ======================= Grid point 42 (17/39) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 1.686 -3.461 6.013) 7.140 0.547 ( -1.686 3.461 6.013) 7.140 0.775 ( 2.110 -16.949 -9.591) 19.588 0.775 ( -2.110 16.949 -9.591) 19.588 0.913 ( 0.828 -9.698 -7.382) 12.216 0.913 ( -0.828 9.698 -7.382) 12.216 1.280 ( 0.813 -4.005 4.623) 6.171 1.280 ( -0.813 4.005 4.623) 6.171 1.353 ( 1.341 -11.357 9.346) 14.769 1.353 ( -1.341 11.357 9.346) 14.769 1.866 ( -0.448 -3.159 -4.807) 5.770 1.866 ( 0.448 3.159 -4.807) 5.770 2.518 ( -1.183 -3.021 -1.045) 3.409 2.518 ( 1.183 3.021 -1.045) 3.409 2.643 ( -0.087 -2.899 0.409) 2.929 2.643 ( 0.087 2.899 0.409) 2.929 2.714 ( -1.078 -1.419 -1.347) 2.233 2.714 ( 1.078 1.419 -1.347) 2.233 2.757 ( -0.302 -1.269 -0.160) 1.314 2.757 ( 0.302 1.269 -0.160) 1.314 3.322 ( -0.506 -1.445 -1.792) 2.357 3.322 ( 0.506 1.445 -1.792) 2.357 3.465 ( -0.144 -1.656 1.691) 2.371 3.465 ( 0.144 1.656 1.691) 2.371 4.506 ( -0.145 -1.537 3.053) 3.421 4.506 ( 0.145 1.537 3.053) 3.421 4.654 ( 0.065 -2.346 3.562) 4.266 4.654 ( -0.065 2.346 3.562) 4.266 5.106 ( -0.001 -2.253 -0.171) 2.259 5.106 ( 0.001 2.253 -0.171) 2.259 5.160 ( -0.035 -3.804 -3.987) 5.510 5.160 ( 0.035 3.804 -3.987) 5.510 5.378 ( 0.170 -4.017 4.440) 5.990 5.378 ( -0.170 4.017 4.440) 5.990 5.599 ( 1.132 -5.890 -5.550) 8.172 5.599 ( -1.132 5.890 -5.550) 8.172 5.853 ( -0.146 -0.384 -1.043) 1.121 5.853 ( 0.146 0.384 -1.043) 1.121 5.905 ( -0.129 -2.100 -0.017) 2.104 5.905 ( 0.129 2.100 -0.017) 2.104 5.921 ( -0.106 -0.802 1.405) 1.621 5.921 ( 0.106 0.802 1.405) 1.621 6.028 ( 0.106 -1.067 -0.360) 1.131 6.028 ( -0.106 1.067 -0.360) 1.131 6.145 ( -0.020 -0.695 0.094) 0.701 6.145 ( 0.020 0.695 0.094) 0.701 6.417 ( -0.015 -6.746 1.705) 6.958 6.417 ( 0.015 6.746 1.705) 6.958 6.621 ( -0.006 -0.878 -0.169) 0.895 6.621 ( 0.006 0.878 -0.169) 0.895 6.794 ( 0.025 -0.745 0.014) 0.746 6.794 ( -0.025 0.745 0.014) 0.746 6.846 ( 0.043 -5.309 3.492) 6.355 6.846 ( -0.043 5.309 3.492) 6.355 7.026 ( 0.121 -3.859 -1.231) 4.052 7.026 ( -0.121 3.859 -1.231) 4.052 7.223 ( 0.271 -5.830 -3.079) 6.599 7.223 ( -0.271 5.830 -3.079) 6.599 7.465 ( 0.010 -1.786 -0.094) 1.789 7.465 ( -0.010 1.786 -0.094) 1.789 7.608 ( -0.256 -1.111 0.360) 1.195 7.608 ( 0.256 1.111 0.360) 1.195 7.644 ( -0.182 -0.881 -0.534) 1.046 7.644 ( 0.182 0.881 -0.534) 1.046 7.666 ( 0.002 -0.618 0.300) 0.687 7.666 ( -0.002 0.618 0.300) 0.687 7.822 ( -0.200 -1.170 -0.028) 1.188 7.822 ( 0.200 1.170 -0.028) 1.188 8.062 ( -0.091 -0.134 0.017) 0.163 8.062 ( 0.091 0.134 0.017) 0.163 8.066 ( 0.069 -0.156 -0.068) 0.183 8.066 ( -0.069 0.156 -0.068) 0.183 8.369 ( 0.003 -0.683 0.069) 0.687 8.369 ( -0.003 0.683 0.069) 0.687 8.813 ( -0.012 -2.432 2.146) 3.243 8.813 ( 0.012 2.432 2.146) 3.243 8.858 ( -0.132 0.011 0.170) 0.216 8.858 ( 0.132 -0.011 0.170) 0.216 8.926 ( 0.034 -5.367 -0.883) 5.439 8.926 ( -0.034 5.367 -0.883) 5.439 9.021 ( -0.009 -0.101 -0.033) 0.107 9.021 ( 0.009 0.101 -0.033) 0.107 9.091 ( 0.064 -0.462 0.059) 0.470 9.091 ( -0.064 0.462 0.059) 0.470 9.333 ( -0.587 -2.590 -1.737) 3.174 9.333 ( 0.587 2.590 -1.737) 3.174 9.523 ( 0.138 -2.786 4.014) 4.888 9.523 ( -0.138 2.786 4.014) 4.888 9.709 ( -0.221 -0.851 -1.242) 1.522 9.709 ( 0.221 0.851 -1.242) 1.522 9.761 ( -0.338 -3.110 -1.713) 3.566 9.761 ( 0.338 3.110 -1.713) 3.566 10.428 ( -0.843 -2.284 -0.492) 2.484 10.428 ( 0.843 2.284 -0.492) 2.484 10.937 ( 0.006 -1.660 -0.793) 1.840 10.937 ( -0.006 1.660 -0.793) 1.840 10.988 ( 0.139 -1.447 0.703) 1.615 10.988 ( -0.139 1.447 0.703) 1.615 11.022 ( -0.520 -1.358 1.408) 2.024 11.022 ( 0.520 1.358 1.408) 2.024 11.101 ( -0.507 -2.858 -1.373) 3.211 11.101 ( 0.507 2.858 -1.373) 3.211 11.169 ( -0.215 -0.630 0.352) 0.753 11.169 ( 0.215 0.630 0.352) 0.753 11.338 ( -0.229 -2.471 0.964) 2.662 11.338 ( 0.229 2.471 0.964) 2.662 11.411 ( -0.329 -1.600 -1.349) 2.119 11.411 ( 0.329 1.600 -1.349) 2.119 ======================= Grid point 47 (18/39) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 6.965 0.000 7.289) 10.082 0.559 ( 2.989 0.000 17.651) 17.902 0.563 ( 6.428 0.000 15.889) 17.140 0.650 ( 1.048 0.000 -2.981) 3.160 0.691 ( 4.249 0.000 11.910) 12.645 1.080 ( 0.436 0.000 7.686) 7.698 1.201 ( 0.875 0.000 -7.490) 7.541 1.358 ( -0.229 -0.000 -9.106) 9.109 1.408 ( -1.106 -0.000 -13.820) 13.865 1.414 ( 0.362 0.000 -5.730) 5.742 1.761 ( 0.045 0.000 8.467) 8.467 2.015 ( -0.455 -0.000 -0.818) 0.936 2.405 ( -0.940 -0.000 6.071) 6.143 2.561 ( -2.776 -0.000 0.614) 2.843 2.605 ( -1.004 -0.000 -0.328) 1.056 2.685 ( -1.447 -0.000 -3.471) 3.761 2.704 ( 1.509 0.000 1.168) 1.908 2.758 ( -0.157 -0.000 -1.269) 1.278 2.775 ( -0.140 -0.000 -0.883) 0.894 2.822 ( -1.781 -0.000 -2.063) 2.725 3.306 ( -0.085 -0.000 1.015) 1.019 3.340 ( 0.701 0.000 1.206) 1.395 3.438 ( 0.824 0.000 -1.942) 2.109 3.472 ( 0.539 0.000 -1.832) 1.909 4.383 ( 0.149 0.000 2.490) 2.494 4.559 ( 0.133 0.000 -4.663) 4.665 4.615 ( 0.205 0.000 -0.628) 0.660 4.674 ( 0.343 0.000 -3.366) 3.384 5.043 ( -0.010 -0.000 2.481) 2.481 5.166 ( -0.132 -0.000 1.834) 1.838 5.177 ( 0.070 0.000 -0.631) 0.635 5.180 ( -0.015 -0.000 4.308) 4.308 5.362 ( -0.256 -0.000 -3.122) 3.133 5.396 ( 0.187 0.000 -5.594) 5.597 5.562 ( -1.288 -0.000 5.436) 5.587 5.800 ( -2.909 -0.000 -4.126) 5.048 5.827 ( -0.095 -0.000 3.596) 3.597 5.872 ( 0.039 0.000 0.438) 0.439 5.875 ( -0.272 -0.000 0.192) 0.333 5.900 ( 0.140 0.000 -0.584) 0.601 5.902 ( 0.085 0.000 -0.863) 0.867 5.953 ( 0.124 0.000 -1.567) 1.572 6.003 ( 0.059 0.000 1.414) 1.415 6.058 ( -0.059 -0.000 -0.665) 0.667 6.112 ( -0.085 -0.000 12.878) 12.878 6.122 ( -0.040 -0.000 0.872) 0.873 6.162 ( 0.001 0.000 -0.602) 0.602 6.536 ( 0.009 0.000 -3.102) 3.102 6.602 ( -0.136 -0.000 0.880) 0.891 6.655 ( -0.386 -0.000 -1.124) 1.189 6.716 ( -0.041 -0.000 2.547) 2.548 6.770 ( 0.424 0.000 0.665) 0.789 6.810 ( 0.920 0.000 -0.740) 1.181 6.906 ( 0.037 0.000 -2.537) 2.537 6.963 ( -0.102 -0.000 2.568) 2.570 7.119 ( -0.235 -0.000 -2.953) 2.963 7.168 ( 0.074 0.000 1.547) 1.549 7.421 ( -0.041 -0.000 1.639) 1.640 7.480 ( -0.259 -0.000 -6.705) 6.710 7.557 ( 0.355 0.000 -3.610) 3.628 7.589 ( 1.164 0.000 -7.167) 7.261 7.620 ( 0.994 0.000 -0.824) 1.291 7.628 ( 0.077 0.000 0.764) 0.768 7.647 ( 1.272 0.000 0.259) 1.298 7.673 ( 0.045 0.000 -0.793) 0.795 7.680 ( -0.006 -0.000 -0.532) 0.532 7.775 ( -0.052 -0.000 2.137) 2.138 7.883 ( -2.162 -0.000 0.223) 2.173 8.058 ( -0.103 -0.000 0.164) 0.194 8.059 ( 0.014 0.000 0.159) 0.159 8.069 ( -0.022 -0.000 -0.199) 0.200 8.074 ( -0.124 -0.000 -0.353) 0.375 8.349 ( 0.021 0.000 0.687) 0.688 8.388 ( -0.009 -0.000 -0.701) 0.701 8.510 ( 0.050 0.000 15.150) 15.150 8.819 ( -0.274 -0.000 0.317) 0.419 8.826 ( 0.003 0.000 1.202) 1.202 8.882 ( -0.226 -0.000 -0.766) 0.798 8.885 ( 0.007 0.000 -0.023) 0.024 9.006 ( -0.014 -0.000 0.980) 0.980 9.013 ( 0.009 0.000 0.592) 0.592 9.090 ( 0.029 0.000 -0.363) 0.364 9.115 ( -0.046 -0.000 -1.091) 1.092 9.122 ( 0.068 0.000 -9.019) 9.020 9.310 ( 0.359 0.000 1.272) 1.322 9.399 ( 0.232 0.000 3.394) 3.402 9.414 ( 2.204 0.000 -2.130) 3.065 9.504 ( -0.037 -0.000 -1.265) 1.266 9.671 ( -7.734 -0.000 7.234) 10.590 9.673 ( -0.108 -0.000 1.574) 1.578 9.757 ( 0.297 0.000 -1.247) 1.282 9.862 ( -2.463 -0.000 -2.460) 3.481 10.371 ( 1.695 0.000 0.702) 1.834 10.515 ( 4.559 0.000 -7.060) 8.404 10.913 ( -0.122 -0.000 1.948) 1.952 10.918 ( 0.066 0.000 1.613) 1.614 10.989 ( -0.478 -0.000 0.480) 0.677 10.999 ( 0.215 0.000 -1.328) 1.345 11.013 ( -0.699 -0.000 -1.668) 1.808 11.023 ( 0.141 0.000 -0.918) 0.929 11.059 ( 0.184 0.000 2.487) 2.494 11.137 ( 0.616 0.000 0.385) 0.726 11.161 ( 1.820 0.000 -1.055) 2.104 11.189 ( -0.404 -0.000 -2.161) 2.199 11.262 ( 0.529 0.000 3.035) 3.081 11.373 ( -0.097 -0.000 0.786) 0.792 11.411 ( 0.174 0.000 -1.857) 1.866 11.468 ( 0.127 0.000 -1.880) 1.884 ======================= Grid point 48 (19/39) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 5.916 -0.324 7.829) 9.818 0.531 ( 5.150 1.366 6.319) 8.265 0.668 ( -0.682 -4.692 -3.819) 6.088 0.695 ( 1.965 4.102 9.068) 10.144 0.868 ( 3.149 -17.437 16.718) 24.361 1.112 ( 0.002 -2.370 4.307) 4.916 1.171 ( -0.200 3.634 -5.330) 6.454 1.258 ( -0.191 11.474 -14.871) 18.784 1.360 ( -1.706 1.062 -1.677) 2.618 1.468 ( 0.391 -2.443 -4.245) 4.914 1.788 ( -0.033 -2.623 5.443) 6.042 1.980 ( -0.231 3.676 -2.642) 4.533 2.415 ( -1.305 -2.780 4.193) 5.197 2.543 ( -1.460 -0.989 -0.410) 1.810 2.599 ( 0.430 0.255 -0.219) 0.546 2.668 ( -1.983 -0.615 -2.449) 3.210 2.714 ( 1.035 0.760 0.899) 1.567 2.747 ( -0.491 0.693 -1.038) 1.341 2.765 ( 0.026 1.179 -1.183) 1.671 2.800 ( -0.490 0.929 -1.655) 1.960 3.301 ( -0.441 0.044 0.324) 0.550 3.352 ( 0.181 -0.383 0.265) 0.499 3.434 ( 0.346 0.668 -0.859) 1.141 3.485 ( 0.263 -0.473 -0.683) 0.871 4.407 ( 0.068 -2.907 3.200) 4.324 4.535 ( 0.212 2.005 -2.553) 3.254 4.635 ( 0.359 -0.802 -0.179) 0.897 4.691 ( 0.652 -0.998 -1.885) 2.230 5.052 ( -0.010 -1.097 2.086) 2.357 5.126 ( 0.005 1.994 1.374) 2.421 5.165 ( -0.056 1.186 -1.890) 2.232 5.245 ( 0.129 -4.889 4.930) 6.945 5.304 ( 0.210 5.080 -4.568) 6.835 5.449 ( 0.507 -4.100 -4.410) 6.042 5.510 ( -0.437 4.546 4.909) 6.704 5.752 ( -0.780 3.523 -4.304) 5.617 5.841 ( -0.087 -1.758 2.733) 3.251 5.859 ( -0.146 0.669 -0.154) 0.702 5.881 ( 0.139 1.368 -1.075) 1.745 5.888 ( -0.143 -1.187 0.938) 1.520 5.921 ( 0.096 -0.947 -0.016) 0.952 5.949 ( 0.134 0.739 -1.406) 1.594 6.006 ( 0.087 -0.276 0.983) 1.024 6.053 ( -0.077 0.493 -0.648) 0.818 6.125 ( -0.043 -0.447 0.786) 0.905 6.160 ( -0.016 0.295 -0.472) 0.557 6.169 ( -0.036 -7.171 11.128) 13.239 6.527 ( -0.036 1.338 -2.715) 3.027 6.603 ( 0.018 -0.292 0.727) 0.784 6.648 ( 0.006 0.698 -0.928) 1.162 6.729 ( -0.014 -1.857 2.754) 3.322 6.776 ( -0.043 -0.382 0.639) 0.746 6.812 ( -0.002 0.386 -0.674) 0.777 6.919 ( 0.069 -1.319 -2.146) 2.520 6.957 ( -0.013 0.573 2.436) 2.503 7.110 ( -0.148 1.053 -2.840) 3.032 7.164 ( 0.039 0.404 1.107) 1.180 7.425 ( 0.017 -0.645 1.319) 1.469 7.459 ( -0.759 3.706 -8.472) 9.278 7.532 ( -0.082 3.760 -5.388) 6.571 7.587 ( -0.026 0.210 -0.079) 0.226 7.626 ( -0.158 -0.193 -0.100) 0.269 7.630 ( 0.096 -0.112 0.105) 0.181 7.656 ( 0.005 0.140 0.035) 0.145 7.669 ( 0.092 0.631 -0.784) 1.010 7.679 ( -0.082 0.141 -0.348) 0.384 7.783 ( 0.198 -0.910 2.204) 2.393 7.840 ( -0.155 1.462 1.134) 1.857 8.058 ( -0.113 -0.094 0.188) 0.239 8.060 ( 0.022 -0.123 0.098) 0.158 8.068 ( -0.004 0.099 -0.160) 0.188 8.071 ( -0.140 0.103 -0.301) 0.348 8.352 ( 0.017 -0.361 0.591) 0.693 8.385 ( -0.003 0.325 -0.590) 0.674 8.580 ( -0.222 -8.195 11.645) 14.241 8.815 ( 0.017 -0.056 0.364) 0.369 8.835 ( -0.109 -0.962 1.077) 1.448 8.871 ( -0.017 0.742 -0.689) 1.013 8.891 ( -0.139 -0.307 0.047) 0.340 9.009 ( -0.016 -0.389 0.745) 0.841 9.015 ( 0.008 -0.246 0.440) 0.504 9.089 ( 0.039 0.146 -0.241) 0.285 9.097 ( 0.154 3.482 -7.309) 8.098 9.111 ( -0.056 0.541 -0.908) 1.058 9.305 ( 0.268 0.748 1.285) 1.510 9.421 ( 1.889 2.412 -2.598) 4.016 9.428 ( 0.117 -2.900 3.267) 4.370 9.540 ( 0.086 -3.306 -0.687) 3.377 9.620 ( -2.320 -1.042 4.598) 5.255 9.678 ( -0.128 -0.882 1.206) 1.499 9.758 ( 0.662 0.599 -1.025) 1.359 9.833 ( -0.768 1.182 -2.821) 3.153 10.388 ( 0.216 -0.577 1.152) 1.307 10.513 ( 0.066 2.615 -4.090) 4.855 10.906 ( -0.158 -0.085 1.175) 1.189 10.937 ( -0.008 -1.709 1.908) 2.562 10.986 ( -0.226 0.830 -0.742) 1.136 10.989 ( -0.370 -0.039 -0.383) 0.534 11.012 ( -0.052 -0.090 -0.907) 0.913 11.032 ( -0.141 -1.286 -1.039) 1.659 11.056 ( 0.389 0.729 2.181) 2.332 11.149 ( 0.693 -0.497 0.698) 1.102 11.172 ( 0.396 1.466 -1.802) 2.357 11.183 ( 1.091 0.251 -0.728) 1.335 11.281 ( 1.008 -1.105 2.156) 2.624 11.371 ( -0.564 -0.484 -0.084) 0.748 11.407 ( 0.590 1.265 -0.668) 1.548 11.457 ( -0.316 1.107 -1.373) 1.792 ======================= Grid point 49 (20/39) ======================= q-point: ( 0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 1.262 -3.582 0.668) 3.857 0.587 ( 1.757 -4.166 2.453) 5.144 0.611 ( -0.956 2.077 5.921) 6.347 0.771 ( -0.576 -8.991 -5.922) 10.782 1.008 ( -0.518 14.195 -10.414) 17.613 1.036 ( -1.629 9.173 -5.859) 11.006 1.165 ( 1.555 -13.498 8.065) 15.801 1.213 ( -0.226 -5.667 6.079) 8.313 1.321 ( -1.315 2.343 2.337) 3.561 1.465 ( -0.165 4.268 3.856) 5.754 1.821 ( -0.275 -2.291 0.332) 2.331 1.922 ( 0.327 3.768 -6.108) 7.184 2.452 ( -0.824 -3.901 1.630) 4.308 2.552 ( 0.859 -0.476 -2.214) 2.422 2.613 ( 1.026 -0.984 0.368) 1.469 2.659 ( -1.905 -0.941 -1.415) 2.552 2.698 ( -0.311 1.867 0.409) 1.936 2.735 ( -0.149 0.511 -1.228) 1.338 2.752 ( 0.677 0.549 -0.309) 0.924 2.785 ( 0.775 1.340 -0.903) 1.792 3.298 ( -0.849 -0.688 -0.641) 1.267 3.347 ( 0.074 1.158 -1.937) 2.258 3.438 ( -0.427 -1.204 1.590) 2.039 3.484 ( -0.110 0.729 0.672) 0.998 4.461 ( -0.051 -3.963 4.425) 5.941 4.520 ( 0.242 0.594 0.203) 0.673 4.642 ( 0.397 -0.005 1.754) 1.798 4.694 ( 0.415 1.852 2.059) 2.800 5.074 ( 0.000 -1.946 1.103) 2.237 5.119 ( 0.059 -1.073 -1.747) 2.051 5.140 ( -0.064 1.865 -1.206) 2.222 5.229 ( 0.164 5.182 -4.967) 7.180 5.319 ( 0.380 -4.596 5.062) 6.848 5.440 ( 0.458 4.383 4.416) 6.239 5.532 ( 1.676 -5.536 -5.226) 7.796 5.684 ( 0.915 5.685 -5.051) 7.659 5.850 ( -0.134 0.186 -0.638) 0.678 5.865 ( 0.126 0.928 -1.183) 1.509 5.871 ( -0.097 -2.178 1.308) 2.542 5.904 ( -0.120 -1.152 1.410) 1.825 5.928 ( 0.067 0.046 0.867) 0.870 5.934 ( 0.117 1.514 -0.906) 1.768 6.015 ( 0.094 -0.817 0.143) 0.835 6.042 ( -0.080 0.907 -0.564) 1.071 6.134 ( -0.030 -0.697 0.488) 0.852 6.154 ( -0.002 0.524 -0.223) 0.570 6.296 ( 0.028 -9.112 6.666) 11.290 6.492 ( -0.010 3.499 -1.373) 3.759 6.611 ( 0.208 -0.612 0.336) 0.729 6.637 ( 0.305 0.992 -0.612) 1.205 6.772 ( -0.054 -3.794 3.041) 4.863 6.780 ( -0.528 -0.988 0.680) 1.311 6.799 ( -0.849 0.635 -0.366) 1.122 6.911 ( 0.031 2.995 2.149) 3.686 6.975 ( 0.216 -3.051 -0.823) 3.167 7.079 ( 0.023 3.062 -1.729) 3.516 7.171 ( 0.053 -1.744 -0.827) 1.931 7.336 ( -0.511 9.468 -6.709) 11.615 7.441 ( 0.031 -1.421 0.763) 1.614 7.492 ( 0.046 1.936 -1.154) 2.254 7.583 ( -1.563 -0.658 0.596) 1.798 7.616 ( -1.555 0.796 -0.304) 1.773 7.631 ( 0.023 -0.476 0.008) 0.477 7.656 ( -0.079 -0.307 0.428) 0.532 7.659 ( 0.055 0.631 -0.456) 0.780 7.673 ( -0.049 0.435 -0.054) 0.441 7.802 ( 0.050 -1.233 1.285) 1.782 7.835 ( 0.287 0.158 -0.036) 0.329 8.059 ( -0.085 -0.172 0.169) 0.256 8.063 ( 0.059 -0.185 -0.021) 0.195 8.067 ( 0.016 0.106 -0.111) 0.154 8.068 ( -0.064 0.137 -0.147) 0.211 8.359 ( 0.009 -0.597 0.382) 0.709 8.378 ( 0.002 0.576 -0.298) 0.648 8.715 ( -0.080 -9.441 6.366) 11.387 8.820 ( 0.089 -0.379 0.591) 0.708 8.849 ( -0.038 -0.972 0.928) 1.344 8.860 ( -0.027 0.563 -0.698) 0.897 8.892 ( -0.078 -0.367 0.161) 0.408 9.016 ( 0.003 -0.139 0.112) 0.179 9.019 ( 0.026 0.201 -0.170) 0.264 9.024 ( 0.000 5.671 -3.209) 6.516 9.088 ( 0.043 0.002 0.026) 0.051 9.100 ( -0.062 0.755 -0.339) 0.830 9.304 ( -0.212 -0.639 -0.148) 0.689 9.386 ( 0.442 3.525 -2.624) 4.417 9.479 ( 0.267 -3.422 3.627) 4.993 9.554 ( 0.001 1.127 3.787) 3.951 9.661 ( 0.565 -4.296 -1.312) 4.528 9.695 ( -0.001 -1.506 0.273) 1.531 9.758 ( 1.309 0.615 -0.619) 1.573 9.816 ( 1.860 1.674 -2.970) 3.884 10.387 ( -2.005 -0.638 0.834) 2.263 10.462 ( -1.701 2.635 -1.890) 3.661 10.915 ( -0.072 -1.194 0.159) 1.206 10.961 ( -0.248 1.566 -1.428) 2.133 10.965 ( 0.206 -1.777 1.542) 2.362 10.996 ( -0.429 -1.025 0.927) 1.447 11.007 ( 0.072 0.869 0.047) 0.873 11.046 ( 0.307 0.941 1.368) 1.689 11.058 ( -0.156 -2.078 -0.817) 2.238 11.146 ( 0.238 2.280 -1.856) 2.950 11.162 ( 0.274 -0.342 0.817) 0.927 11.186 ( 0.740 0.885 0.035) 1.154 11.312 ( 0.950 -1.443 1.186) 2.095 11.378 ( 0.101 -0.313 0.141) 0.358 11.387 ( -0.010 1.399 -0.621) 1.530 11.434 ( -0.303 1.359 -1.077) 1.760 ======================= Grid point 50 (21/39) ======================= q-point: (-0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( -4.417 7.071 7.631) 11.302 0.550 ( -1.099 -1.461 7.073) 7.306 0.734 ( -1.091 18.663 -9.536) 20.986 0.822 ( 1.491 -14.600 -9.916) 17.712 0.866 ( -1.645 5.400 -8.633) 10.315 0.922 ( -0.380 -6.576 -7.872) 10.264 1.247 ( -1.201 3.494 5.606) 6.714 1.289 ( -0.001 -3.240 4.201) 5.306 1.326 ( -0.727 12.216 9.682) 15.605 1.381 ( 0.758 -10.171 9.059) 13.642 1.858 ( -0.179 -3.060 -4.891) 5.772 1.876 ( 0.300 3.034 -4.905) 5.776 2.512 ( 0.390 -4.446 0.501) 4.491 2.561 ( 1.879 2.492 -1.479) 3.454 2.638 ( -0.531 -0.554 -0.221) 0.799 2.639 ( -0.055 0.618 -0.715) 0.947 2.684 ( -1.044 -1.679 -0.343) 2.007 2.725 ( -0.006 0.600 -1.774) 1.873 2.766 ( 0.722 -0.726 0.048) 1.024 2.781 ( 1.062 0.177 -0.045) 1.077 3.299 ( -0.795 -0.602 -1.192) 1.554 3.332 ( 0.097 0.498 -2.494) 2.545 3.447 ( -0.729 0.021 2.050) 2.176 3.468 ( -0.113 0.397 1.375) 1.436 4.503 ( -0.075 -0.993 3.155) 3.308 4.511 ( 0.140 1.162 3.057) 3.273 4.654 ( 0.092 0.787 3.561) 3.648 4.662 ( 0.268 -0.093 3.254) 3.266 5.106 ( 0.017 -0.193 -0.118) 0.227 5.107 ( 0.032 0.139 -0.117) 0.185 5.159 ( -0.008 -1.820 -4.100) 4.486 5.162 ( 0.066 1.874 -4.041) 4.455 5.383 ( 0.325 3.380 4.574) 5.697 5.390 ( 0.485 -3.530 5.061) 6.189 5.604 ( 0.908 6.070 -5.808) 8.450 5.653 ( 2.451 -6.734 -5.931) 9.302 5.850 ( -0.082 -0.368 -0.957) 1.029 5.856 ( 0.071 0.372 -1.112) 1.174 5.903 ( -0.056 -2.073 0.071) 2.075 5.907 ( 0.078 2.074 -0.123) 2.079 5.919 ( -0.067 -0.821 1.508) 1.718 5.923 ( 0.043 0.754 1.292) 1.497 6.026 ( -0.056 1.081 -0.310) 1.125 6.030 ( 0.051 -1.047 -0.398) 1.121 6.144 ( -0.014 -0.668 0.098) 0.675 6.145 ( 0.010 0.625 0.094) 0.632 6.417 ( 0.025 -4.609 1.813) 4.953 6.418 ( 0.058 4.485 1.661) 4.783 6.625 ( 0.272 0.027 -0.198) 0.337 6.626 ( 0.326 -0.017 -0.187) 0.376 6.779 ( -0.826 0.429 -0.015) 0.931 6.780 ( -0.819 -0.467 -0.026) 0.943 6.841 ( -0.126 0.739 3.479) 3.559 6.853 ( 0.206 -0.705 3.574) 3.648 7.026 ( 0.105 3.823 -1.167) 3.999 7.031 ( 0.193 -3.789 -1.136) 3.960 7.218 ( -0.082 5.011 -3.035) 5.859 7.229 ( 0.211 -5.992 -3.103) 6.751 7.465 ( 0.014 0.757 -0.120) 0.767 7.465 ( 0.019 -0.684 -0.103) 0.692 7.571 ( -1.956 -0.629 0.394) 2.092 7.582 ( -1.514 1.072 0.146) 1.861 7.641 ( -0.018 -0.828 -0.520) 0.978 7.645 ( -0.021 0.933 -0.442) 1.033 7.666 ( -0.017 0.582 0.252) 0.634 7.666 ( 0.024 -0.678 0.337) 0.758 7.811 ( -0.289 0.031 0.248) 0.382 7.836 ( 0.410 0.118 -0.494) 0.653 8.060 ( -0.046 -0.105 0.080) 0.140 8.064 ( 0.057 0.074 -0.046) 0.104 8.065 ( -0.011 0.050 -0.004) 0.052 8.068 ( 0.055 -0.195 -0.124) 0.238 8.368 ( -0.010 0.095 0.071) 0.119 8.369 ( 0.015 -0.088 0.067) 0.112 8.812 ( -0.019 -2.232 1.740) 2.830 8.813 ( 0.002 2.602 2.581) 3.665 8.856 ( -0.049 -0.112 -0.004) 0.122 8.861 ( 0.091 -0.152 0.287) 0.337 8.922 ( -0.082 0.479 -0.840) 0.971 8.931 ( 0.142 -0.872 -0.718) 1.138 9.021 ( -0.013 -0.073 -0.024) 0.078 9.021 ( 0.001 0.068 -0.040) 0.079 9.090 ( -0.037 0.435 0.105) 0.449 9.092 ( 0.028 -0.454 0.009) 0.455 9.316 ( -0.520 -1.070 -1.364) 1.810 9.341 ( 0.077 2.262 -2.045) 3.050 9.522 ( 0.091 1.591 3.901) 4.214 9.533 ( 0.296 -1.748 4.166) 4.528 9.703 ( 0.032 -0.487 -0.694) 0.848 9.717 ( 0.078 -1.193 -0.495) 1.294 9.792 ( 1.887 -2.904 -1.771) 3.890 9.830 ( 4.104 1.033 -3.853) 5.723 10.359 ( -3.781 -0.054 0.439) 3.807 10.405 ( -1.642 2.204 -1.121) 2.968 10.933 ( -0.099 0.216 -0.554) 0.603 10.939 ( 0.027 -0.410 -0.783) 0.884 10.986 ( 0.028 1.187 0.937) 1.513 10.995 ( 0.225 -1.166 0.693) 1.375 11.009 ( -0.359 -0.953 1.456) 1.777 11.033 ( 0.297 0.952 1.205) 1.564 11.090 ( -0.310 -2.047 -1.268) 2.428 11.113 ( 0.287 2.243 -1.514) 2.721 11.162 ( -0.182 0.527 0.512) 0.757 11.178 ( 0.244 0.729 0.249) 0.808 11.339 ( 0.150 -1.173 0.951) 1.517 11.347 ( 0.366 3.071 1.007) 3.252 11.403 ( -0.256 -2.024 -1.235) 2.385 11.416 ( 0.097 0.740 -1.457) 1.637 ======================= Grid point 51 (22/39) ======================= q-point: (-0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 0.000 6.238 9.296) 11.195 0.445 ( 0.000 17.293 -2.202) 17.433 0.574 ( -0.000 -2.565 10.157) 10.476 0.745 ( 0.000 7.038 -8.454) 11.000 1.036 ( -0.000 -4.052 2.850) 4.954 1.047 ( -0.000 -7.955 -9.175) 12.144 1.106 ( 0.000 7.384 -2.661) 7.849 1.172 ( 0.000 4.671 7.122) 8.517 1.345 ( -0.000 -3.414 1.726) 3.826 1.476 ( -0.000 -1.753 2.298) 2.890 1.835 ( 0.000 2.709 0.543) 2.763 1.914 ( -0.000 -4.764 -4.996) 6.903 2.508 ( 0.000 4.838 2.188) 5.310 2.586 ( -0.000 -4.352 0.316) 4.363 2.624 ( 0.000 1.074 -0.140) 1.083 2.647 ( -0.000 -0.357 -0.995) 1.057 2.712 ( -0.000 -2.288 -1.522) 2.748 2.718 ( 0.000 0.342 -2.030) 2.058 2.772 ( -0.000 -0.040 0.140) 0.145 2.811 ( -0.000 -2.343 -0.848) 2.492 3.296 ( 0.000 0.211 -0.853) 0.879 3.339 ( -0.000 -1.026 -1.894) 2.154 3.422 ( 0.000 1.779 1.386) 2.255 3.473 ( -0.000 -0.425 0.447) 0.617 4.463 ( 0.000 4.185 4.318) 6.013 4.515 ( -0.000 -0.516 0.413) 0.661 4.638 ( 0.000 0.332 1.091) 1.140 4.688 ( -0.000 -1.133 2.188) 2.464 5.075 ( 0.000 1.948 1.117) 2.245 5.122 ( 0.000 1.247 -1.695) 2.104 5.140 ( -0.000 -2.088 -1.202) 2.410 5.228 ( -0.000 -5.116 -5.086) 7.214 5.318 ( 0.000 4.815 5.070) 6.992 5.460 ( -0.000 -4.751 5.211) 7.052 5.523 ( 0.000 5.088 -4.988) 7.125 5.769 ( -0.000 -6.023 -5.514) 8.166 5.855 ( -0.000 -0.215 -0.797) 0.825 5.860 ( -0.000 -0.934 -1.097) 1.441 5.875 ( 0.000 2.272 1.107) 2.528 5.909 ( 0.000 1.101 1.165) 1.602 5.925 ( -0.000 -0.045 0.973) 0.974 5.930 ( -0.000 -1.539 -0.818) 1.742 6.011 ( 0.000 0.793 0.310) 0.851 6.045 ( -0.000 -0.872 -0.592) 1.054 6.135 ( 0.000 0.670 0.431) 0.797 6.154 ( -0.000 -0.548 -0.257) 0.605 6.299 ( 0.000 9.135 6.554) 11.243 6.493 ( -0.000 -3.613 -1.181) 3.801 6.615 ( 0.000 0.699 0.338) 0.776 6.644 ( -0.000 -1.113 -0.785) 1.362 6.767 ( 0.000 0.380 0.228) 0.443 6.772 ( 0.000 4.104 3.467) 5.372 6.782 ( -0.000 -0.441 -0.283) 0.524 6.911 ( -0.000 -2.736 1.815) 3.283 6.975 ( 0.000 2.877 -0.531) 2.925 7.084 ( -0.000 -2.991 -1.515) 3.353 7.170 ( 0.000 1.519 -0.757) 1.697 7.369 ( -0.000 -11.624 -7.225) 13.686 7.440 ( 0.000 1.458 0.544) 1.557 7.491 ( -0.000 -1.757 -1.127) 2.088 7.558 ( 0.000 0.835 0.350) 0.906 7.566 ( -0.000 -0.516 0.161) 0.541 7.632 ( 0.000 0.672 -0.086) 0.678 7.653 ( -0.000 -0.137 -0.157) 0.208 7.657 ( 0.000 0.018 -0.019) 0.026 7.675 ( -0.000 -0.472 -0.051) 0.475 7.799 ( 0.000 1.113 0.860) 1.406 7.835 ( 0.000 0.449 -1.493) 1.559 8.060 ( 0.000 0.076 0.085) 0.115 8.063 ( 0.000 0.157 0.049) 0.165 8.066 ( -0.000 -0.154 -0.027) 0.157 8.072 ( -0.000 -0.204 -0.252) 0.324 8.359 ( 0.000 0.611 0.402) 0.731 8.379 ( -0.000 -0.578 -0.292) 0.647 8.717 ( 0.000 8.884 6.700) 11.127 8.817 ( 0.000 0.371 0.185) 0.414 8.852 ( 0.000 0.812 0.885) 1.201 8.861 ( -0.000 -0.501 -0.852) 0.988 8.898 ( 0.000 0.091 0.098) 0.134 9.016 ( 0.000 0.463 0.293) 0.548 9.019 ( 0.000 0.260 0.187) 0.320 9.024 ( -0.000 -6.114 -4.234) 7.437 9.087 ( -0.000 -0.036 0.046) 0.058 9.102 ( -0.000 -0.745 -0.460) 0.876 9.301 ( 0.000 1.139 -1.000) 1.516 9.349 ( -0.000 -1.912 -1.710) 2.565 9.478 ( 0.000 3.489 3.831) 5.182 9.560 ( -0.000 -0.538 2.361) 2.421 9.694 ( 0.000 1.110 0.578) 1.252 9.736 ( -0.000 -1.154 -0.878) 1.450 9.854 ( -0.000 -3.193 -1.964) 3.749 9.868 ( -0.000 -1.477 -4.528) 4.763 10.320 ( 0.000 0.877 0.622) 1.075 10.365 ( 0.000 1.713 -1.046) 2.007 10.917 ( 0.000 0.896 0.363) 0.967 10.953 ( 0.000 0.819 0.658) 1.051 10.970 ( -0.000 -0.669 -0.382) 0.770 11.007 ( 0.000 0.768 0.781) 1.096 11.015 ( -0.000 -0.919 -0.281) 0.962 11.035 ( -0.000 -0.862 2.053) 2.226 11.070 ( 0.000 2.464 -1.298) 2.786 11.127 ( -0.000 -1.741 -1.050) 2.033 11.147 ( 0.000 0.953 0.150) 0.965 11.173 ( 0.000 0.035 -0.427) 0.429 11.306 ( 0.000 2.655 1.676) 3.140 11.353 ( -0.000 -0.906 1.314) 1.596 11.412 ( 0.000 0.077 -2.260) 2.261 11.430 ( -0.000 -1.754 -1.403) 2.247 ======================= Grid point 54 (23/39) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 4.495 0.000 4.680) 6.489 0.600 ( -0.512 -0.000 0.101) 0.522 0.657 ( 1.082 0.000 12.765) 12.810 0.689 ( 3.069 0.000 14.170) 14.499 0.763 ( 1.669 0.000 9.248) 9.397 1.067 ( -1.566 -0.000 7.275) 7.442 1.209 ( -0.330 -0.000 -7.302) 7.310 1.332 ( -2.123 -0.000 -4.106) 4.623 1.379 ( -1.154 -0.000 -12.242) 12.296 1.428 ( 1.031 0.000 -9.415) 9.471 1.766 ( 0.352 0.000 7.820) 7.828 2.005 ( -0.308 -0.000 -1.411) 1.444 2.382 ( -0.850 -0.000 4.933) 5.005 2.524 ( -0.070 -0.000 -0.194) 0.207 2.610 ( 1.188 0.000 -0.322) 1.231 2.634 ( -2.808 -0.000 -1.720) 3.293 2.732 ( 0.861 0.000 0.405) 0.951 2.745 ( -0.687 -0.000 -1.048) 1.253 2.777 ( 0.337 0.000 -1.484) 1.522 2.805 ( 0.245 0.000 -1.788) 1.804 3.294 ( -0.859 -0.000 1.048) 1.355 3.347 ( -0.097 -0.000 0.853) 0.858 3.445 ( -0.218 -0.000 -1.655) 1.669 3.479 ( 0.019 0.000 -1.201) 1.202 4.386 ( 0.102 0.000 2.290) 2.293 4.563 ( 0.195 0.000 -4.582) 4.586 4.622 ( 0.339 0.000 -0.234) 0.412 4.692 ( 0.947 0.000 -3.632) 3.754 5.043 ( -0.003 -0.000 2.451) 2.451 5.166 ( 0.143 0.000 1.090) 1.100 5.176 ( -0.134 -0.000 -0.089) 0.161 5.182 ( 0.183 0.000 4.634) 4.638 5.370 ( 0.891 0.000 -2.809) 2.947 5.401 ( 0.236 0.000 -5.831) 5.836 5.551 ( 0.383 0.000 5.202) 5.216 5.784 ( 1.291 0.000 -4.000) 4.203 5.825 ( -0.042 -0.000 3.784) 3.784 5.868 ( -0.299 -0.000 0.423) 0.518 5.872 ( 0.017 0.000 0.533) 0.533 5.903 ( 0.134 0.000 -0.586) 0.601 5.903 ( 0.068 0.000 -0.892) 0.894 5.956 ( 0.138 0.000 -1.622) 1.628 6.005 ( 0.062 0.000 1.238) 1.240 6.056 ( -0.065 -0.000 -0.668) 0.671 6.111 ( -0.050 -0.000 13.026) 13.026 6.121 ( -0.039 -0.000 0.953) 0.954 6.162 ( -0.031 -0.000 -0.518) 0.519 6.536 ( 0.014 0.000 -3.220) 3.220 6.602 ( 0.187 0.000 0.941) 0.959 6.656 ( 0.388 0.000 -1.019) 1.090 6.715 ( -0.036 -0.000 2.440) 2.440 6.769 ( -0.524 -0.000 0.684) 0.862 6.810 ( -0.865 -0.000 -0.790) 1.172 6.907 ( 0.038 0.000 -2.653) 2.653 6.963 ( 0.055 0.000 2.617) 2.618 7.114 ( -0.135 -0.000 -3.064) 3.067 7.170 ( 0.086 0.000 1.444) 1.446 7.420 ( -0.016 -0.000 1.654) 1.654 7.476 ( -0.051 -0.000 -6.758) 6.758 7.558 ( -0.222 -0.000 -3.312) 3.319 7.593 ( -0.781 -0.000 -7.242) 7.283 7.616 ( -0.984 -0.000 -0.706) 1.211 7.629 ( 0.050 0.000 0.707) 0.709 7.652 ( -0.630 -0.000 0.480) 0.792 7.674 ( 0.002 0.000 -0.813) 0.813 7.679 ( -0.055 -0.000 -0.337) 0.341 7.780 ( 0.428 0.000 2.912) 2.943 7.850 ( -0.800 -0.000 1.125) 1.381 8.056 ( -0.107 -0.000 0.274) 0.294 8.059 ( 0.001 0.000 0.073) 0.073 8.069 ( -0.007 -0.000 -0.192) 0.192 8.070 ( -0.132 -0.000 -0.333) 0.359 8.349 ( 0.022 0.000 0.649) 0.649 8.388 ( 0.003 0.000 -0.714) 0.714 8.509 ( -0.089 -0.000 15.169) 15.169 8.815 ( -0.100 -0.000 0.309) 0.324 8.826 ( 0.020 0.000 1.270) 1.270 8.879 ( -0.060 -0.000 -0.689) 0.692 8.885 ( 0.014 0.000 0.080) 0.082 9.006 ( -0.017 -0.000 0.918) 0.918 9.013 ( 0.006 0.000 0.536) 0.536 9.091 ( 0.031 0.000 -0.342) 0.343 9.114 ( -0.049 -0.000 -1.012) 1.013 9.126 ( 0.199 0.000 -8.917) 8.919 9.321 ( 0.480 0.000 2.464) 2.510 9.400 ( 0.001 0.000 3.736) 3.736 9.472 ( 1.795 0.000 -3.059) 3.546 9.502 ( -0.077 -0.000 -1.123) 1.126 9.611 ( 0.870 0.000 5.178) 5.251 9.670 ( -0.105 -0.000 1.387) 1.391 9.773 ( 1.196 0.000 -1.107) 1.629 9.839 ( 0.468 0.000 -2.618) 2.659 10.381 ( -0.767 -0.000 1.502) 1.686 10.512 ( -2.873 -0.000 -3.713) 4.695 10.910 ( -0.118 -0.000 1.594) 1.598 10.914 ( -0.286 -0.000 2.125) 2.144 10.978 ( -0.427 -0.000 0.560) 0.704 11.000 ( -0.411 -0.000 -1.465) 1.521 11.008 ( 0.488 0.000 -1.099) 1.202 11.023 ( -0.098 -0.000 -1.341) 1.345 11.066 ( 0.349 0.000 2.049) 2.079 11.154 ( 0.723 0.000 0.836) 1.105 11.181 ( -0.211 -0.000 -1.624) 1.637 11.204 ( 1.519 0.000 -0.845) 1.738 11.291 ( 1.844 0.000 1.706) 2.512 11.356 ( -0.999 -0.000 -0.479) 1.108 11.428 ( 0.921 0.000 0.143) 0.932 11.459 ( -0.767 -0.000 -0.835) 1.134 ======================= Grid point 55 (24/39) ======================= q-point: ( 0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 3.034 0.581 3.739) 4.850 0.567 ( -0.770 2.594 7.324) 7.808 0.643 ( -0.849 -5.737 -3.490) 6.769 0.708 ( -0.295 7.068 8.234) 10.855 0.925 ( 1.625 -16.596 16.656) 23.569 1.096 ( -0.907 -2.946 4.167) 5.183 1.151 ( -1.072 3.857 -5.528) 6.826 1.249 ( -0.350 12.563 -14.266) 19.012 1.320 ( -1.292 -0.412 -0.966) 1.665 1.477 ( 0.340 -2.005 -4.028) 4.512 1.789 ( 0.114 -1.983 5.281) 5.643 1.977 ( -0.014 3.101 -3.477) 4.659 2.394 ( -0.423 -2.610 3.734) 4.576 2.543 ( 1.295 -1.415 -1.301) 2.318 2.608 ( -2.276 -0.867 -0.569) 2.501 2.628 ( 0.988 -0.449 -0.439) 1.170 2.724 ( -0.281 1.622 -0.237) 1.663 2.737 ( -0.277 0.232 -1.066) 1.126 2.774 ( 0.627 1.021 -0.814) 1.449 2.807 ( 0.581 0.485 -1.485) 1.667 3.284 ( -0.642 -0.031 0.546) 0.843 3.351 ( -0.208 -0.425 -0.016) 0.473 3.431 ( -0.320 0.790 -0.660) 1.078 3.484 ( -0.159 -0.355 -0.499) 0.633 4.408 ( 0.025 -2.770 3.122) 4.174 4.541 ( 0.164 1.968 -2.505) 3.190 4.643 ( 0.220 -0.939 0.281) 1.004 4.707 ( 0.507 -0.509 -2.174) 2.290 5.051 ( 0.000 -1.096 2.076) 2.347 5.127 ( 0.068 2.078 1.429) 2.523 5.163 ( -0.045 1.159 -1.950) 2.269 5.249 ( 0.153 -4.966 5.016) 7.060 5.312 ( 0.296 5.364 -4.678) 7.124 5.467 ( 0.600 -4.930 -4.520) 6.715 5.517 ( 0.737 4.419 5.351) 6.979 5.773 ( 1.491 3.785 -4.264) 5.893 5.840 ( -0.020 -1.732 2.917) 3.392 5.856 ( -0.110 0.653 -0.050) 0.664 5.883 ( 0.061 1.272 -1.020) 1.632 5.886 ( -0.060 -1.085 0.984) 1.466 5.922 ( 0.040 -0.914 -0.020) 0.915 5.952 ( 0.079 0.759 -1.465) 1.652 6.007 ( 0.044 -0.310 0.846) 0.902 6.052 ( -0.041 0.504 -0.641) 0.817 6.125 ( -0.021 -0.452 0.843) 0.957 6.160 ( -0.014 0.272 -0.410) 0.492 6.169 ( 0.017 -7.260 11.270) 13.407 6.526 ( -0.001 1.387 -2.825) 3.147 6.607 ( 0.214 -0.304 0.828) 0.907 6.655 ( 0.455 0.765 -0.939) 1.294 6.729 ( -0.000 -1.923 2.702) 3.317 6.765 ( -0.582 -0.318 0.494) 0.827 6.795 ( -0.993 0.385 -0.620) 1.233 6.921 ( 0.044 -1.355 -2.186) 2.573 6.958 ( 0.083 0.476 2.551) 2.597 7.108 ( -0.016 0.888 -2.881) 3.015 7.165 ( 0.033 0.494 1.046) 1.157 7.425 ( 0.009 -0.700 1.398) 1.563 7.449 ( -0.106 4.683 -8.730) 9.908 7.533 ( 0.187 3.808 -4.998) 6.287 7.561 ( -1.427 0.312 0.051) 1.461 7.603 ( -1.407 0.125 -1.095) 1.787 7.630 ( 0.005 0.028 0.637) 0.638 7.648 ( -0.172 -0.282 0.893) 0.952 7.670 ( 0.007 0.539 -0.729) 0.907 7.677 ( -0.047 0.173 -0.294) 0.344 7.790 ( 0.228 -0.654 2.695) 2.782 7.839 ( 0.032 0.251 0.931) 0.964 8.056 ( -0.058 -0.111 0.287) 0.313 8.060 ( 0.008 -0.168 0.018) 0.169 8.068 ( -0.028 0.087 -0.224) 0.242 8.069 ( -0.033 0.046 -0.215) 0.223 8.352 ( 0.010 -0.349 0.575) 0.672 8.385 ( 0.003 0.325 -0.598) 0.681 8.576 ( -0.121 -8.131 11.855) 14.376 8.815 ( 0.019 -0.244 0.420) 0.486 8.834 ( -0.019 -0.910 1.159) 1.474 8.871 ( -0.005 0.729 -0.642) 0.971 8.889 ( -0.027 -0.213 0.139) 0.256 9.009 ( -0.009 -0.394 0.694) 0.798 9.015 ( 0.003 -0.247 0.394) 0.465 9.090 ( 0.020 0.131 -0.221) 0.258 9.101 ( 0.116 3.619 -7.073) 7.946 9.109 ( -0.038 0.551 -0.828) 0.996 9.309 ( 0.110 1.283 2.004) 2.382 9.430 ( 0.099 -2.952 3.583) 4.644 9.442 ( 0.174 3.178 -2.529) 4.065 9.543 ( 0.043 -2.575 0.454) 2.615 9.632 ( 1.360 -1.231 2.318) 2.956 9.676 ( -0.033 -0.946 1.023) 1.394 9.783 ( 1.257 0.587 -0.905) 1.657 9.846 ( 1.131 0.184 -2.561) 2.806 10.368 ( -1.198 0.314 1.307) 1.801 10.467 ( -2.289 1.496 -2.437) 3.662 10.903 ( -0.081 -0.175 1.153) 1.169 10.934 ( -0.113 -1.968 1.905) 2.741 10.979 ( -0.236 -0.556 0.708) 0.931 10.984 ( -0.123 1.313 -1.403) 1.926 11.017 ( 0.278 0.054 -0.826) 0.873 11.028 ( -0.206 -1.088 -1.108) 1.566 11.065 ( 0.249 0.583 1.816) 1.924 11.160 ( 0.158 0.056 0.034) 0.171 11.174 ( 0.183 0.831 -0.678) 1.088 11.209 ( 0.678 0.937 -0.425) 1.232 11.314 ( 1.310 -0.415 0.816) 1.598 11.354 ( -0.559 -0.989 -0.594) 1.282 11.424 ( 0.530 1.623 0.476) 1.772 11.444 ( -0.587 0.757 -0.388) 1.034 ======================= Grid point 56 (25/39) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.000 1.451 4.069) 4.320 0.571 ( 0.000 7.746 7.984) 11.124 0.629 ( -0.000 -10.461 -2.630) 10.787 0.760 ( -0.000 -9.006 -5.882) 10.756 1.004 ( 0.000 8.788 -8.499) 12.225 1.009 ( 0.000 16.924 -9.905) 19.609 1.187 ( -0.000 -14.826 10.603) 18.227 1.201 ( -0.000 -5.768 5.540) 7.998 1.301 ( 0.000 2.165 2.482) 3.293 1.463 ( 0.000 5.049 4.227) 6.585 1.818 ( -0.000 -2.126 0.183) 2.133 1.927 ( 0.000 3.511 -6.585) 7.462 2.445 ( -0.000 -4.376 2.144) 4.873 2.581 ( -0.000 -1.542 -3.023) 3.394 2.611 ( -0.000 -1.648 0.006) 1.648 2.641 ( -0.000 -0.233 -1.099) 1.124 2.688 ( 0.000 2.350 0.611) 2.428 2.731 ( 0.000 0.371 -1.423) 1.471 2.766 ( 0.000 0.379 0.039) 0.381 2.800 ( 0.000 0.998 -0.794) 1.276 3.284 ( -0.000 -0.562 -0.391) 0.684 3.346 ( 0.000 0.902 -2.218) 2.394 3.429 ( -0.000 -0.921 1.753) 1.980 3.481 ( 0.000 0.721 0.619) 0.951 4.461 ( -0.000 -3.877 4.450) 5.902 4.523 ( 0.000 0.613 0.190) 0.642 4.647 ( 0.000 0.051 2.056) 2.057 4.700 ( 0.000 2.099 1.724) 2.716 5.074 ( -0.000 -1.956 1.124) 2.256 5.121 ( -0.000 -1.215 -1.768) 2.145 5.139 ( 0.000 1.991 -1.226) 2.338 5.231 ( 0.000 5.306 -5.028) 7.310 5.325 ( -0.000 -4.754 5.275) 7.101 5.448 ( 0.000 4.375 4.631) 6.371 5.561 ( -0.000 -6.496 -5.411) 8.455 5.707 ( 0.000 6.084 -5.178) 7.989 5.849 ( 0.000 0.191 -0.575) 0.606 5.866 ( 0.000 0.952 -1.234) 1.559 5.870 ( -0.000 -2.200 1.399) 2.607 5.903 ( -0.000 -1.159 1.485) 1.884 5.929 ( 0.000 0.026 0.858) 0.859 5.935 ( 0.000 1.532 -0.980) 1.819 6.016 ( -0.000 -0.822 0.096) 0.828 6.041 ( 0.000 0.919 -0.547) 1.069 6.133 ( -0.000 -0.705 0.507) 0.868 6.154 ( 0.000 0.506 -0.203) 0.545 6.297 ( -0.000 -9.105 6.750) 11.334 6.492 ( 0.000 3.459 -1.415) 3.737 6.615 ( -0.000 -0.663 0.369) 0.759 6.643 ( 0.000 1.094 -0.651) 1.273 6.767 ( -0.000 -0.468 0.231) 0.522 6.774 ( -0.000 -4.192 3.395) 5.394 6.782 ( 0.000 0.532 -0.323) 0.622 6.912 ( 0.000 2.978 2.217) 3.712 6.978 ( -0.000 -3.128 -0.746) 3.216 7.080 ( 0.000 2.987 -1.705) 3.439 7.171 ( -0.000 -1.838 -0.846) 2.023 7.331 ( 0.000 9.260 -6.628) 11.388 7.441 ( -0.000 -1.424 0.798) 1.633 7.493 ( 0.000 1.992 -1.177) 2.314 7.554 ( -0.000 -0.226 0.543) 0.588 7.587 ( 0.000 0.796 -0.502) 0.941 7.632 ( -0.000 -0.408 0.077) 0.415 7.655 ( -0.000 -0.475 0.519) 0.704 7.659 ( 0.000 0.687 -0.456) 0.825 7.673 ( 0.000 0.382 -0.092) 0.393 7.802 ( -0.000 -0.805 1.382) 1.599 7.840 ( -0.000 -0.027 0.212) 0.213 8.058 ( -0.000 -0.186 0.221) 0.288 8.063 ( -0.000 -0.227 -0.066) 0.237 8.066 ( 0.000 0.110 -0.157) 0.192 8.068 ( 0.000 0.063 -0.089) 0.109 8.359 ( -0.000 -0.592 0.377) 0.701 8.378 ( 0.000 0.576 -0.300) 0.649 8.714 ( -0.000 -9.597 6.340) 11.502 8.821 ( -0.000 -0.377 0.725) 0.817 8.849 ( -0.000 -0.994 0.930) 1.361 8.860 ( 0.000 0.557 -0.651) 0.857 8.892 ( -0.000 -0.406 0.177) 0.443 9.016 ( -0.000 -0.472 0.234) 0.527 9.019 ( -0.000 -0.263 0.103) 0.282 9.024 ( 0.000 6.572 -3.356) 7.379 9.089 ( -0.000 -0.005 0.018) 0.019 9.099 ( 0.000 0.757 -0.302) 0.815 9.301 ( -0.000 -0.215 0.058) 0.223 9.389 ( 0.000 3.603 -2.586) 4.436 9.483 ( -0.000 -3.522 3.680) 5.094 9.554 ( 0.000 0.904 3.815) 3.921 9.676 ( -0.000 -3.006 -1.020) 3.174 9.696 ( -0.000 -1.645 0.189) 1.656 9.784 ( 0.000 0.106 -0.852) 0.859 9.855 ( -0.000 -0.092 -3.409) 3.410 10.349 ( 0.000 0.919 1.131) 1.457 10.427 ( 0.000 2.099 -1.699) 2.700 10.914 ( -0.000 -1.240 0.205) 1.257 10.957 ( 0.000 0.752 -0.951) 1.212 10.968 ( -0.000 -1.225 1.300) 1.787 10.990 ( -0.000 -1.062 1.085) 1.518 11.009 ( 0.000 1.094 0.054) 1.095 11.047 ( -0.000 -0.441 -0.025) 0.442 11.059 ( -0.000 -0.631 0.404) 0.750 11.148 ( 0.000 1.804 -2.007) 2.698 11.166 ( 0.000 0.302 1.074) 1.116 11.195 ( 0.000 1.267 0.115) 1.272 11.328 ( -0.000 -0.614 0.644) 0.890 11.372 ( -0.000 -1.808 -0.905) 2.022 11.394 ( 0.000 2.787 0.679) 2.869 11.428 ( 0.000 0.889 -0.695) 1.128 ======================= Grid point 62 (26/39) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.000 0.000 -0.127) 0.127 0.582 ( 0.000 0.000 -2.534) 2.534 0.656 ( 0.000 0.000 16.559) 16.559 0.737 ( 0.000 0.000 16.861) 16.861 0.778 ( 0.000 0.000 8.417) 8.417 1.040 ( 0.000 0.000 6.885) 6.885 1.199 ( 0.000 0.000 -7.592) 7.592 1.297 ( 0.000 0.000 -2.872) 2.872 1.365 ( -0.000 -0.000 -11.513) 11.513 1.444 ( 0.000 0.000 -10.269) 10.269 1.772 ( 0.000 0.000 7.376) 7.376 2.002 ( 0.000 0.000 -1.656) 1.656 2.372 ( 0.000 0.000 4.488) 4.488 2.544 ( 0.000 0.000 -2.133) 2.133 2.581 ( -0.000 -0.000 1.065) 1.065 2.632 ( 0.000 0.000 -0.388) 0.388 2.735 ( 0.000 0.000 -0.786) 0.786 2.736 ( 0.000 0.000 -1.041) 1.041 2.787 ( 0.000 0.000 -0.818) 0.818 2.813 ( 0.000 0.000 -1.736) 1.736 3.281 ( 0.000 0.000 1.094) 1.094 3.344 ( 0.000 0.000 0.780) 0.780 3.439 ( 0.000 0.000 -1.631) 1.631 3.478 ( 0.000 0.000 -1.064) 1.064 4.387 ( 0.000 0.000 2.235) 2.235 4.566 ( 0.000 0.000 -4.544) 4.544 4.627 ( 0.000 0.000 0.020) 0.020 4.704 ( 0.000 0.000 -3.718) 3.718 5.043 ( 0.000 0.000 2.439) 2.439 5.171 ( 0.000 0.000 3.120) 3.120 5.172 ( -0.000 -0.000 -2.237) 2.237 5.185 ( 0.000 0.000 4.858) 4.858 5.384 ( 0.000 0.000 -3.002) 3.002 5.405 ( 0.000 0.000 -5.943) 5.943 5.561 ( 0.000 0.000 5.847) 5.847 5.811 ( 0.000 0.000 -3.491) 3.491 5.825 ( 0.000 0.000 3.556) 3.556 5.864 ( 0.000 0.000 0.539) 0.539 5.872 ( 0.000 0.000 0.572) 0.572 5.904 ( 0.000 0.000 -0.913) 0.913 5.905 ( 0.000 0.000 -0.584) 0.584 5.958 ( 0.000 0.000 -1.653) 1.653 6.006 ( 0.000 0.000 1.154) 1.154 6.055 ( 0.000 0.000 -0.665) 0.665 6.110 ( 0.000 0.000 13.122) 13.122 6.121 ( 0.000 0.000 0.992) 0.992 6.162 ( 0.000 0.000 -0.472) 0.472 6.536 ( 0.000 0.000 -3.276) 3.276 6.606 ( 0.000 0.000 1.060) 1.060 6.664 ( 0.000 0.000 -1.064) 1.064 6.715 ( 0.000 0.000 2.393) 2.393 6.759 ( 0.000 0.000 0.506) 0.506 6.792 ( 0.000 0.000 -0.692) 0.692 6.908 ( 0.000 0.000 -2.707) 2.707 6.964 ( 0.000 0.000 2.717) 2.717 7.113 ( 0.000 0.000 -3.053) 3.053 7.171 ( 0.000 0.000 1.392) 1.392 7.420 ( 0.000 0.000 1.673) 1.673 7.476 ( 0.000 0.000 -6.637) 6.637 7.551 ( 0.000 0.000 0.551) 0.551 7.580 ( 0.000 0.000 -11.410) 11.410 7.595 ( 0.000 0.000 -1.206) 1.206 7.630 ( 0.000 0.000 0.724) 0.724 7.645 ( 0.000 0.000 1.068) 1.068 7.674 ( 0.000 0.000 -0.828) 0.828 7.678 ( 0.000 0.000 -0.291) 0.291 7.786 ( 0.000 0.000 3.168) 3.168 7.842 ( 0.000 0.000 1.253) 1.253 8.054 ( 0.000 0.000 0.330) 0.330 8.059 ( 0.000 0.000 0.028) 0.028 8.069 ( 0.000 0.000 -0.318) 0.318 8.069 ( 0.000 0.000 -0.190) 0.190 8.350 ( 0.000 0.000 0.637) 0.637 8.388 ( 0.000 0.000 -0.720) 0.720 8.508 ( 0.000 0.000 15.299) 15.299 8.814 ( 0.000 0.000 0.326) 0.326 8.826 ( 0.000 0.000 1.311) 1.311 8.878 ( 0.000 0.000 -0.660) 0.660 8.886 ( 0.000 0.000 0.133) 0.133 9.006 ( 0.000 0.000 0.883) 0.883 9.013 ( 0.000 0.000 0.507) 0.507 9.091 ( 0.000 0.000 -0.333) 0.333 9.113 ( 0.000 0.000 -0.984) 0.984 9.128 ( 0.000 0.000 -8.851) 8.851 9.327 ( 0.000 0.000 3.133) 3.133 9.400 ( 0.000 0.000 3.747) 3.747 9.488 ( 0.000 0.000 -2.054) 2.054 9.501 ( 0.000 0.000 -1.076) 1.076 9.634 ( 0.000 0.000 3.415) 3.415 9.669 ( 0.000 0.000 1.302) 1.302 9.796 ( 0.000 0.000 -0.976) 0.976 9.853 ( 0.000 0.000 -2.152) 2.152 10.364 ( 0.000 0.000 1.313) 1.313 10.464 ( 0.000 0.000 -2.434) 2.434 10.909 ( 0.000 0.000 1.451) 1.451 10.910 ( 0.000 0.000 2.203) 2.203 10.973 ( 0.000 0.000 0.620) 0.620 10.995 ( 0.000 0.000 -1.272) 1.272 11.017 ( 0.000 0.000 -1.022) 1.022 11.019 ( -0.000 -0.000 -1.492) 1.492 11.071 ( 0.000 0.000 1.864) 1.864 11.162 ( 0.000 0.000 0.201) 0.201 11.180 ( 0.000 0.000 -0.578) 0.578 11.221 ( 0.000 0.000 -0.622) 0.622 11.320 ( 0.000 0.000 0.416) 0.416 11.343 ( 0.000 0.000 -0.415) 0.415 11.440 ( 0.000 0.000 0.544) 0.544 11.445 ( 0.000 0.000 0.057) 0.057 ======================= Grid point 78 (27/39) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 0.000 0.000 -9.494) 9.494 0.440 ( 0.000 0.000 9.494) 9.494 0.879 ( 0.000 0.000 -3.328) 3.328 0.879 ( 0.000 0.000 3.328) 3.328 0.936 ( 0.000 0.000 -13.039) 13.039 0.936 ( 0.000 0.000 13.039) 13.039 1.112 ( 0.000 0.000 -0.394) 0.394 1.112 ( 0.000 0.000 0.394) 0.394 1.264 ( 0.000 0.000 -7.853) 7.853 1.264 ( 0.000 0.000 7.853) 7.853 1.941 ( 0.000 0.000 -6.587) 6.587 1.941 ( 0.000 0.000 6.587) 6.587 2.576 ( 0.000 0.000 -6.968) 6.968 2.576 ( 0.000 0.000 6.968) 6.968 2.630 ( 0.000 0.000 -0.778) 0.778 2.630 ( 0.000 0.000 0.778) 0.778 2.706 ( 0.000 0.000 -2.167) 2.167 2.706 ( 0.000 0.000 2.167) 2.167 2.800 ( 0.000 0.000 -1.987) 1.987 2.800 ( 0.000 0.000 1.987) 1.987 3.336 ( 0.000 0.000 -1.410) 1.410 3.336 ( 0.000 0.000 1.410) 1.410 3.409 ( 0.000 0.000 -1.842) 1.842 3.409 ( 0.000 0.000 1.842) 1.842 4.457 ( 0.000 0.000 -4.111) 4.111 4.457 ( 0.000 0.000 4.111) 4.111 4.615 ( 0.000 0.000 -1.401) 1.401 4.615 ( 0.000 0.000 1.401) 1.401 5.111 ( 0.000 0.000 -3.261) 3.261 5.111 ( 0.000 0.000 3.261) 3.261 5.271 ( 0.000 0.000 -5.249) 5.249 5.271 ( 0.000 0.000 5.249) 5.249 5.281 ( 0.000 0.000 -4.271) 4.271 5.281 ( 0.000 0.000 4.271) 4.271 5.737 ( 0.000 0.000 -6.814) 6.814 5.737 ( 0.000 0.000 6.814) 6.814 5.882 ( 0.000 0.000 -0.400) 0.400 5.882 ( 0.000 0.000 0.400) 0.400 5.885 ( 0.000 0.000 -0.215) 0.215 5.885 ( 0.000 0.000 0.215) 0.215 5.901 ( 0.000 0.000 -2.916) 2.916 5.901 ( 0.000 0.000 2.916) 2.916 6.036 ( 0.000 0.000 -1.354) 1.354 6.036 ( 0.000 0.000 1.354) 1.354 6.144 ( 0.000 0.000 -0.969) 0.969 6.144 ( 0.000 0.000 0.969) 0.969 6.397 ( 0.000 0.000 -10.262) 10.262 6.397 ( 0.000 0.000 10.262) 10.262 6.632 ( 0.000 0.000 -1.467) 1.467 6.632 ( 0.000 0.000 1.467) 1.467 6.775 ( 0.000 0.000 -0.676) 0.676 6.775 ( 0.000 0.000 0.676) 0.676 6.810 ( 0.000 0.000 -5.467) 5.467 6.810 ( 0.000 0.000 5.467) 5.467 7.042 ( 0.000 0.000 -3.977) 3.977 7.042 ( 0.000 0.000 3.977) 3.977 7.252 ( 0.000 0.000 -7.389) 7.389 7.252 ( 0.000 0.000 7.389) 7.389 7.470 ( 0.000 0.000 -2.625) 2.625 7.470 ( 0.000 0.000 2.625) 2.625 7.560 ( 0.000 0.000 -0.741) 0.741 7.560 ( 0.000 0.000 0.741) 0.741 7.650 ( 0.000 0.000 -1.089) 1.089 7.650 ( 0.000 0.000 1.089) 1.089 7.660 ( 0.000 0.000 -1.024) 1.024 7.660 ( 0.000 0.000 1.024) 1.024 7.842 ( 0.000 0.000 -3.847) 3.847 7.842 ( 0.000 0.000 3.847) 3.847 8.063 ( 0.000 0.000 -0.049) 0.049 8.063 ( 0.000 0.000 0.049) 0.049 8.067 ( 0.000 0.000 -0.222) 0.222 8.067 ( 0.000 0.000 0.222) 0.222 8.368 ( 0.000 0.000 -0.984) 0.984 8.368 ( 0.000 0.000 0.984) 0.984 8.787 ( 0.000 0.000 -6.755) 6.755 8.787 ( 0.000 0.000 6.755) 6.755 8.856 ( 0.000 0.000 -1.378) 1.378 8.856 ( 0.000 0.000 1.378) 1.378 8.920 ( 0.000 0.000 -5.957) 5.957 8.920 ( 0.000 0.000 5.957) 5.957 9.023 ( 0.000 0.000 -0.069) 0.069 9.023 ( 0.000 0.000 0.069) 0.069 9.091 ( 0.000 0.000 -0.733) 0.733 9.091 ( 0.000 0.000 0.733) 0.733 9.337 ( 0.000 0.000 -1.992) 1.992 9.337 ( 0.000 0.000 1.992) 1.992 9.464 ( 0.000 0.000 -2.231) 2.231 9.464 ( 0.000 0.000 2.231) 2.231 9.716 ( 0.000 0.000 -1.964) 1.964 9.716 ( 0.000 0.000 1.964) 1.964 9.894 ( 0.000 0.000 -0.624) 0.624 9.894 ( 0.000 0.000 0.624) 0.624 10.318 ( 0.000 0.000 -0.810) 0.810 10.318 ( 0.000 0.000 0.810) 0.810 10.951 ( 0.000 0.000 -1.379) 1.379 10.951 ( 0.000 0.000 1.379) 1.379 10.977 ( 0.000 0.000 -2.030) 2.030 10.977 ( 0.000 0.000 2.030) 2.030 11.008 ( 0.000 0.000 -0.530) 0.530 11.008 ( 0.000 0.000 0.530) 0.530 11.123 ( 0.000 0.000 -1.568) 1.568 11.123 ( 0.000 0.000 1.568) 1.568 11.132 ( 0.000 0.000 -1.904) 1.904 11.132 ( 0.000 0.000 1.904) 1.904 11.337 ( 0.000 0.000 -3.625) 3.625 11.337 ( 0.000 0.000 3.625) 3.625 11.415 ( 0.000 0.000 -2.228) 2.228 11.415 ( 0.000 0.000 2.228) 2.228 ======================= Grid point 80 (28/39) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 3.116 -3.136 -8.823) 9.868 0.484 ( 3.116 -3.136 8.823) 9.868 0.789 ( 0.739 8.922 -20.395) 22.273 0.789 ( 0.739 8.922 20.395) 22.273 0.912 ( 1.709 4.591 -12.041) 12.999 0.912 ( 1.709 4.591 12.041) 12.999 1.222 ( 0.192 -10.689 -13.843) 17.491 1.222 ( 0.192 -10.689 13.843) 17.491 1.288 ( 0.906 -2.390 -6.994) 7.446 1.288 ( 0.906 -2.390 6.994) 7.446 1.912 ( -0.283 3.605 -4.839) 6.041 1.912 ( -0.283 3.605 4.839) 6.041 2.564 ( -1.940 0.485 -4.831) 5.228 2.564 ( -1.940 0.485 4.831) 5.228 2.622 ( -0.885 -0.553 -1.205) 1.594 2.622 ( -0.885 -0.553 1.205) 1.594 2.709 ( 1.419 1.016 -1.487) 2.293 2.709 ( 1.419 1.016 1.487) 2.293 2.788 ( -1.223 0.463 -1.623) 2.084 2.788 ( -1.223 0.463 1.623) 2.084 3.321 ( 0.308 1.595 -1.712) 2.360 3.321 ( 0.308 1.595 1.712) 2.360 3.435 ( 0.779 -2.072 -2.082) 3.039 3.435 ( 0.779 -2.072 2.082) 3.039 4.481 ( 0.037 -2.851 -2.802) 3.997 4.481 ( 0.037 -2.851 2.802) 3.997 4.634 ( 0.022 -2.435 -1.571) 2.898 4.634 ( 0.022 -2.435 1.571) 2.898 5.109 ( -0.039 0.158 -2.816) 2.821 5.109 ( -0.039 0.158 2.816) 2.821 5.198 ( -0.023 4.991 -4.460) 6.693 5.198 ( -0.023 4.991 4.460) 6.693 5.352 ( -0.146 -4.796 -4.494) 6.574 5.352 ( -0.146 -4.796 4.494) 6.574 5.684 ( -2.400 4.658 -7.033) 8.770 5.684 ( -2.400 4.658 7.033) 8.770 5.862 ( 0.017 1.314 -0.385) 1.370 5.862 ( 0.017 1.314 0.385) 1.370 5.902 ( -0.003 -0.175 -2.431) 2.438 5.902 ( -0.003 -0.175 2.431) 2.438 5.909 ( 0.052 -1.574 -0.694) 1.721 5.909 ( 0.052 -1.574 0.694) 1.721 6.033 ( -0.024 0.368 -1.275) 1.327 6.033 ( -0.024 0.368 1.275) 1.327 6.145 ( 0.010 -0.049 -0.835) 0.836 6.145 ( 0.010 -0.049 0.835) 0.836 6.410 ( -0.044 -1.482 -8.597) 8.724 6.410 ( -0.044 -1.482 8.597) 8.724 6.628 ( -0.280 0.238 -1.189) 1.245 6.628 ( -0.280 0.238 1.189) 1.245 6.780 ( 0.828 0.013 -0.693) 1.080 6.780 ( 0.828 0.013 0.693) 1.080 6.828 ( -0.039 -2.411 -5.509) 6.014 6.828 ( -0.039 -2.411 5.509) 6.014 7.034 ( -0.179 0.811 -3.979) 4.065 7.034 ( -0.179 0.811 3.979) 4.065 7.241 ( -0.112 1.701 -7.106) 7.307 7.241 ( -0.112 1.701 7.106) 7.307 7.466 ( 0.017 0.390 -2.227) 2.261 7.466 ( 0.017 0.390 2.227) 2.261 7.574 ( 1.947 -0.224 -0.844) 2.134 7.574 ( 1.947 -0.224 0.844) 2.134 7.645 ( 0.063 0.538 -1.031) 1.165 7.645 ( 0.063 0.538 1.031) 1.165 7.665 ( 0.083 -0.348 -0.861) 0.933 7.665 ( 0.083 -0.348 0.861) 0.933 7.832 ( -0.031 0.894 -2.289) 2.458 7.832 ( -0.031 0.894 2.289) 2.458 8.063 ( -0.007 -0.001 -0.060) 0.060 8.063 ( -0.007 -0.001 0.060) 0.060 8.067 ( -0.050 -0.003 -0.182) 0.188 8.067 ( -0.050 -0.003 0.182) 0.188 8.369 ( -0.007 -0.052 -0.847) 0.849 8.369 ( -0.007 -0.052 0.847) 0.849 8.797 ( -0.030 -1.519 -4.661) 4.902 8.797 ( -0.030 -1.519 4.661) 4.902 8.857 ( -0.026 -0.108 -0.575) 0.585 8.857 ( -0.026 -0.108 0.575) 0.585 8.921 ( 0.035 0.067 -5.331) 5.332 8.921 ( 0.035 0.067 5.331) 5.332 9.022 ( -0.016 0.055 -0.084) 0.102 9.022 ( -0.016 0.055 0.084) 0.102 9.091 ( 0.019 -0.020 -0.633) 0.633 9.091 ( 0.019 -0.020 0.633) 0.633 9.330 ( 0.594 1.311 -2.129) 2.570 9.330 ( 0.594 1.311 2.129) 2.570 9.497 ( -0.054 -3.840 -2.719) 4.705 9.497 ( -0.054 -3.840 2.719) 4.705 9.715 ( -0.082 0.154 -1.737) 1.746 9.715 ( -0.082 0.154 1.737) 1.746 9.836 ( -4.976 2.388 -1.615) 5.751 9.836 ( -4.976 2.388 1.615) 5.751 10.354 ( 4.530 -0.308 -0.525) 4.571 10.354 ( 4.530 -0.308 0.525) 4.571 10.945 ( 0.063 0.793 -1.740) 1.913 10.945 ( 0.063 0.793 1.740) 1.913 10.982 ( -0.290 -0.858 -1.970) 2.168 10.982 ( -0.290 -0.858 1.970) 2.168 11.014 ( -0.117 -0.979 -0.952) 1.370 11.014 ( -0.117 -0.979 0.952) 1.370 11.112 ( 0.207 1.315 -2.487) 2.821 11.112 ( 0.207 1.315 2.487) 2.821 11.144 ( 0.488 -0.961 -0.791) 1.337 11.144 ( 0.488 -0.961 0.791) 1.337 11.340 ( -0.185 -0.574 -3.281) 3.336 11.340 ( -0.185 -0.574 3.281) 3.336 11.411 ( 0.341 0.892 -2.119) 2.324 11.411 ( 0.341 0.892 2.119) 2.324 ======================= Grid point 82 (29/39) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 2.435 -3.948 -9.679) 10.733 0.579 ( 2.435 -3.948 9.678) 10.733 0.692 ( 1.676 4.444 -13.356) 14.176 0.692 ( 1.676 4.444 13.356) 14.176 0.844 ( 1.073 6.654 -9.922) 11.994 0.844 ( 1.073 6.654 9.922) 11.994 1.317 ( 0.230 -2.447 -4.166) 4.837 1.317 ( 0.230 -2.447 4.166) 4.837 1.401 ( 1.166 -9.159 -9.768) 13.441 1.401 ( 1.166 -9.159 9.768) 13.441 1.836 ( -0.494 5.434 -0.997) 5.547 1.836 ( -0.494 5.434 0.997) 5.547 2.525 ( -2.280 0.877 -1.705) 2.979 2.525 ( -2.280 0.877 1.705) 2.979 2.635 ( 0.092 -1.435 -2.065) 2.516 2.635 ( 0.092 -1.435 2.065) 2.516 2.703 ( 0.843 1.511 -0.773) 1.895 2.703 ( 0.843 1.511 0.773) 1.895 2.766 ( -1.188 0.410 -0.874) 1.530 2.766 ( -1.188 0.410 0.874) 1.530 3.306 ( 0.344 0.982 -1.013) 1.453 3.306 ( 0.344 0.982 1.013) 1.453 3.471 ( 0.646 -1.430 -1.290) 2.032 3.471 ( 0.646 -1.430 1.290) 2.032 4.526 ( 0.009 -2.557 -0.455) 2.597 4.526 ( 0.009 -2.557 0.455) 2.597 4.681 ( 0.195 -3.288 -2.552) 4.166 4.681 ( 0.195 -3.288 2.552) 4.166 5.106 ( -0.081 0.279 -1.505) 1.533 5.106 ( -0.081 0.279 1.505) 1.533 5.136 ( 0.038 3.095 -2.689) 4.100 5.136 ( 0.038 3.095 2.689) 4.100 5.414 ( -0.239 -3.973 -4.004) 5.646 5.414 ( -0.239 -3.973 4.004) 5.646 5.572 ( -2.177 6.011 -6.563) 9.162 5.572 ( -2.177 6.011 6.563) 9.162 5.847 ( 0.013 0.730 -0.183) 0.752 5.847 ( 0.013 0.730 0.183) 0.752 5.904 ( 0.015 -0.021 -1.440) 1.440 5.904 ( 0.015 -0.021 1.440) 1.440 5.930 ( 0.032 -1.106 -0.608) 1.263 5.930 ( 0.032 -1.106 0.608) 1.263 6.026 ( -0.024 0.443 -0.896) 1.000 6.026 ( -0.024 0.443 0.896) 1.000 6.146 ( 0.006 -0.045 -0.476) 0.478 6.146 ( 0.006 -0.045 0.476) 0.478 6.430 ( -0.080 -1.177 -4.584) 4.734 6.430 ( -0.080 -1.177 4.584) 4.734 6.622 ( -0.215 0.205 -0.620) 0.688 6.622 ( -0.215 0.205 0.620) 0.688 6.790 ( 0.743 0.005 -0.498) 0.894 6.790 ( 0.743 0.005 0.498) 0.894 6.876 ( -0.024 -3.799 -4.822) 6.138 6.876 ( -0.024 -3.799 4.822) 6.138 7.015 ( -0.184 1.575 -3.737) 4.060 7.015 ( -0.184 1.575 3.737) 4.060 7.200 ( -0.241 3.012 -4.463) 5.390 7.200 ( -0.241 3.012 4.463) 5.390 7.463 ( 0.048 0.007 -1.299) 1.300 7.463 ( 0.048 0.007 1.299) 1.300 7.601 ( 1.778 -0.269 -0.708) 1.933 7.601 ( 1.778 -0.269 0.708) 1.933 7.638 ( 0.099 0.408 -0.662) 0.784 7.638 ( 0.099 0.408 0.662) 0.784 7.669 ( 0.008 -0.116 -0.465) 0.480 7.669 ( 0.008 -0.116 0.465) 0.480 7.824 ( 0.182 0.269 -0.733) 0.801 7.824 ( 0.182 0.269 0.733) 0.801 8.062 ( -0.016 0.011 -0.078) 0.080 8.062 ( -0.016 0.011 0.078) 0.080 8.066 ( -0.057 -0.003 -0.104) 0.119 8.066 ( -0.057 -0.003 0.104) 0.119 8.369 ( -0.006 -0.050 -0.485) 0.488 8.369 ( -0.006 -0.050 0.485) 0.488 8.828 ( 0.150 -2.148 -0.518) 2.215 8.828 ( 0.150 -2.148 0.518) 2.215 8.860 ( -0.071 -0.439 -1.007) 1.100 8.860 ( -0.071 -0.439 1.007) 1.100 8.915 ( -0.106 0.777 -3.815) 3.895 8.915 ( -0.106 0.777 3.815) 3.895 9.021 ( -0.018 0.061 -0.072) 0.096 9.021 ( -0.018 0.061 0.072) 0.096 9.092 ( 0.017 -0.019 -0.363) 0.364 9.092 ( 0.017 -0.019 0.363) 0.364 9.317 ( 0.654 1.294 -1.654) 2.199 9.317 ( 0.654 1.294 1.654) 2.199 9.557 ( -0.069 -3.886 -2.961) 4.886 9.557 ( -0.069 -3.886 2.961) 4.886 9.701 ( -1.191 1.352 -0.753) 1.953 9.701 ( -1.191 1.352 0.753) 1.953 9.758 ( -2.330 1.283 -2.022) 3.341 9.758 ( -2.330 1.283 2.022) 3.341 10.403 ( 3.110 -0.045 -0.920) 3.243 10.403 ( 3.110 -0.045 0.920) 3.243 10.933 ( -0.099 0.591 -1.173) 1.317 10.933 ( -0.099 0.591 1.173) 1.317 10.992 ( -0.146 -0.612 -1.143) 1.304 10.992 ( -0.146 -0.612 1.143) 1.304 11.033 ( -0.182 -1.824 -1.511) 2.376 11.033 ( -0.182 -1.824 1.511) 2.376 11.091 ( 0.232 1.929 -2.489) 3.157 11.091 ( 0.232 1.929 2.489) 3.157 11.165 ( 0.523 -0.793 -0.485) 1.066 11.165 ( 0.523 -0.793 0.485) 1.066 11.350 ( -0.289 -1.128 -2.461) 2.723 11.350 ( -0.289 -1.128 2.461) 2.723 11.397 ( 0.380 1.495 -1.814) 2.381 11.397 ( 0.380 1.495 1.814) 2.381 ======================= Grid point 84 (30/39) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.000 -0.000 0.000) 0.000 0.605 ( 0.000 -0.000 0.000) 0.000 0.729 ( 0.000 -0.000 0.000) 0.000 0.729 ( 0.000 -0.000 0.000) 0.000 0.758 ( 0.000 -0.000 -0.000) 0.000 0.758 ( 0.000 0.000 -0.000) 0.000 1.337 ( 0.000 -0.000 0.000) 0.000 1.337 ( 0.000 -0.000 0.000) 0.000 1.491 ( 0.000 -0.000 0.000) 0.000 1.491 ( 0.000 -0.000 0.000) 0.000 1.778 ( 0.000 -0.000 -0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 -0.000 0.000) 0.000 2.503 ( 0.000 -0.000 0.000) 0.000 2.652 ( 0.000 -0.000 -0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 -0.000) 0.000 2.692 ( 0.000 -0.000 0.000) 0.000 2.755 ( 0.000 -0.000 0.000) 0.000 2.755 ( 0.000 -0.000 0.000) 0.000 3.300 ( 0.000 -0.000 0.000) 0.000 3.300 ( 0.000 -0.000 0.000) 0.000 3.486 ( 0.000 -0.000 0.000) 0.000 3.486 ( 0.000 -0.000 0.000) 0.000 4.546 ( 0.000 -0.000 0.000) 0.000 4.546 ( 0.000 -0.000 0.000) 0.000 4.712 ( 0.000 0.000 -0.000) 0.000 4.712 ( 0.000 -0.000 0.000) 0.000 5.100 ( 0.000 -0.000 -0.000) 0.000 5.100 ( 0.000 -0.000 0.000) 0.000 5.115 ( 0.000 -0.000 0.000) 0.000 5.115 ( 0.000 -0.000 0.000) 0.000 5.463 ( 0.000 -0.000 -0.000) 0.000 5.463 ( 0.000 -0.000 0.000) 0.000 5.488 ( -0.000 0.000 -0.000) 0.000 5.488 ( 0.000 -0.000 0.000) 0.000 5.841 ( 0.000 -0.000 0.000) 0.000 5.841 ( 0.000 -0.000 0.000) 0.000 5.904 ( 0.000 -0.000 0.000) 0.000 5.904 ( 0.000 -0.000 0.000) 0.000 5.939 ( 0.000 0.000 -0.000) 0.000 5.939 ( 0.000 -0.000 0.000) 0.000 6.022 ( 0.000 -0.000 0.000) 0.000 6.022 ( 0.000 -0.000 0.000) 0.000 6.146 ( 0.000 -0.000 0.000) 0.000 6.146 ( 0.000 -0.000 0.000) 0.000 6.439 ( 0.000 -0.000 0.000) 0.000 6.439 ( 0.000 -0.000 0.000) 0.000 6.619 ( 0.000 -0.000 -0.000) 0.000 6.619 ( 0.000 -0.000 0.000) 0.000 6.794 ( 0.000 -0.000 0.000) 0.000 6.794 ( 0.000 -0.000 0.000) 0.000 6.915 ( 0.000 -0.000 -0.000) 0.000 6.915 ( 0.000 -0.000 0.000) 0.000 6.993 ( 0.000 -0.000 0.000) 0.000 6.993 ( 0.000 -0.000 0.000) 0.000 7.172 ( 0.000 0.000 -0.000) 0.000 7.172 ( 0.000 -0.000 0.000) 0.000 7.464 ( 0.000 -0.000 0.000) 0.000 7.464 ( 0.000 -0.000 0.000) 0.000 7.615 ( 0.000 -0.000 0.000) 0.000 7.615 ( 0.000 -0.000 0.000) 0.000 7.636 ( 0.000 -0.000 0.000) 0.000 7.636 ( 0.000 -0.000 0.000) 0.000 7.669 ( 0.000 -0.000 0.000) 0.000 7.669 ( 0.000 -0.000 0.000) 0.000 7.824 ( 0.000 -0.000 0.000) 0.000 7.824 ( 0.000 -0.000 0.000) 0.000 8.062 ( 0.000 -0.000 0.000) 0.000 8.062 ( 0.000 -0.000 0.000) 0.000 8.066 ( 0.000 -0.000 0.000) 0.000 8.066 ( 0.000 -0.000 0.000) 0.000 8.370 ( 0.000 -0.000 0.000) 0.000 8.370 ( 0.000 -0.000 0.000) 0.000 8.846 ( 0.000 -0.000 0.000) 0.000 8.846 ( 0.000 -0.000 0.000) 0.000 8.869 ( 0.000 -0.000 0.000) 0.000 8.869 ( 0.000 -0.000 0.000) 0.000 8.902 ( 0.000 -0.000 0.000) 0.000 8.902 ( 0.000 -0.000 0.000) 0.000 9.020 ( 0.000 -0.000 0.000) 0.000 9.020 ( 0.000 -0.000 0.000) 0.000 9.092 ( 0.000 -0.000 0.000) 0.000 9.092 ( 0.000 -0.000 0.000) 0.000 9.310 ( -0.000 -0.000 0.000) 0.000 9.310 ( 0.000 -0.000 0.000) 0.000 9.593 ( 0.000 -0.000 -0.000) 0.000 9.593 ( 0.000 -0.000 0.000) 0.000 9.670 ( 0.000 -0.000 -0.000) 0.000 9.670 ( 0.000 -0.000 0.000) 0.000 9.741 ( 0.000 -0.000 0.000) 0.000 9.741 ( 0.000 -0.000 0.000) 0.000 10.422 ( 0.000 -0.000 -0.000) 0.000 10.422 ( 0.000 -0.000 0.000) 0.000 10.928 ( 0.000 -0.000 0.000) 0.000 10.928 ( 0.000 -0.000 0.000) 0.000 10.996 ( 0.000 -0.000 -0.000) 0.000 10.996 ( 0.000 -0.000 0.000) 0.000 11.058 ( 0.000 -0.000 -0.000) 0.000 11.058 ( 0.000 -0.000 0.000) 0.000 11.066 ( -0.000 -0.000 -0.000) 0.000 11.066 ( 0.000 -0.000 0.000) 0.000 11.174 ( 0.000 -0.000 -0.000) 0.000 11.174 ( 0.000 -0.000 0.000) 0.000 11.361 ( 0.000 -0.000 -0.000) 0.000 11.361 ( 0.000 -0.000 0.000) 0.000 11.383 ( 0.000 0.000 -0.000) 0.000 11.383 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 94 (31/39) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 3.558 0.000 -6.256) 7.197 0.502 ( 3.558 0.000 6.256) 7.197 0.895 ( 1.721 0.000 -4.402) 4.726 0.895 ( 1.721 0.000 4.402) 4.726 0.981 ( 2.684 0.000 -11.246) 11.562 0.981 ( 2.684 0.000 11.246) 11.562 1.120 ( 0.731 0.000 -1.995) 2.124 1.120 ( 0.731 0.000 1.995) 2.124 1.274 ( 0.128 0.000 -7.421) 7.422 1.274 ( 0.128 0.000 7.421) 7.422 1.935 ( -0.440 -0.000 -6.334) 6.349 1.935 ( -0.440 -0.000 6.334) 6.349 2.542 ( -2.789 -0.000 -4.435) 5.239 2.542 ( -2.789 -0.000 4.435) 5.239 2.605 ( -0.615 -0.000 -1.365) 1.497 2.605 ( -0.615 -0.000 1.365) 1.497 2.732 ( 1.029 0.000 -1.100) 1.506 2.732 ( 1.029 0.000 1.100) 1.506 2.775 ( -1.391 -0.000 -1.414) 1.983 2.775 ( -1.391 -0.000 1.414) 1.983 3.339 ( 0.007 0.000 -1.558) 1.558 3.339 ( 0.007 0.000 1.558) 1.558 3.428 ( 1.230 0.000 -1.538) 1.969 3.428 ( 1.230 0.000 1.538) 1.969 4.458 ( 0.105 0.000 -4.160) 4.161 4.458 ( 0.105 0.000 4.160) 4.161 4.616 ( 0.256 0.000 -1.234) 1.261 4.616 ( 0.256 0.000 1.234) 1.261 5.110 ( -0.054 -0.000 -3.225) 3.225 5.110 ( -0.054 -0.000 3.225) 3.225 5.271 ( -0.050 -0.000 -5.321) 5.321 5.271 ( -0.050 -0.000 5.321) 5.321 5.280 ( 0.078 0.000 -4.190) 4.191 5.280 ( 0.078 0.000 4.190) 4.191 5.691 ( -2.455 -0.000 -5.696) 6.202 5.691 ( -2.455 -0.000 5.696) 6.202 5.883 ( 0.030 0.000 -0.148) 0.151 5.883 ( 0.030 0.000 0.148) 0.151 5.885 ( 0.023 0.000 -0.309) 0.310 5.885 ( 0.023 0.000 0.309) 0.310 5.902 ( 0.077 0.000 -2.899) 2.900 5.902 ( 0.077 0.000 2.899) 2.900 6.035 ( -0.047 -0.000 -1.327) 1.328 6.035 ( -0.047 -0.000 1.327) 1.328 6.144 ( 0.017 0.000 -0.987) 0.987 6.144 ( 0.017 0.000 0.987) 0.987 6.397 ( -0.026 -0.000 -10.268) 10.268 6.397 ( -0.026 -0.000 10.268) 10.268 6.627 ( -0.208 -0.000 -1.317) 1.333 6.627 ( -0.208 -0.000 1.317) 1.333 6.789 ( 0.672 0.000 -0.923) 1.142 6.789 ( 0.672 0.000 0.923) 1.142 6.809 ( -0.037 -0.000 -5.465) 5.465 6.809 ( -0.037 -0.000 5.465) 5.465 7.038 ( -0.221 -0.000 -3.907) 3.914 7.038 ( -0.221 -0.000 3.907) 3.914 7.252 ( 0.022 0.000 -7.343) 7.343 7.252 ( 0.022 0.000 7.343) 7.343 7.470 ( -0.002 -0.000 -2.688) 2.688 7.470 ( -0.002 -0.000 2.688) 2.688 7.595 ( 1.614 0.000 -1.203) 2.013 7.595 ( 1.614 0.000 1.203) 2.013 7.651 ( 0.042 0.000 -1.142) 1.143 7.651 ( 0.042 0.000 1.142) 1.143 7.664 ( 0.304 0.000 -0.861) 0.913 7.664 ( 0.304 0.000 0.861) 0.913 7.839 ( -0.083 -0.000 -3.197) 3.198 7.839 ( -0.083 -0.000 3.197) 3.198 8.062 ( -0.011 -0.000 -0.074) 0.074 8.062 ( -0.011 -0.000 0.074) 0.074 8.066 ( -0.094 -0.000 -0.180) 0.203 8.066 ( -0.094 -0.000 0.180) 0.203 8.368 ( -0.010 -0.000 -0.974) 0.974 8.368 ( -0.010 -0.000 0.974) 0.974 8.784 ( -0.167 -0.000 -6.516) 6.519 8.784 ( -0.167 -0.000 6.516) 6.519 8.856 ( -0.015 -0.000 -1.322) 1.323 8.856 ( -0.015 -0.000 1.322) 1.323 8.922 ( 0.171 0.000 -6.032) 6.035 8.922 ( 0.171 0.000 6.032) 6.035 9.022 ( -0.038 -0.000 -0.080) 0.089 9.022 ( -0.038 -0.000 0.080) 0.089 9.091 ( 0.033 0.000 -0.709) 0.710 9.091 ( 0.033 0.000 0.709) 0.710 9.353 ( 1.399 0.000 -2.542) 2.902 9.353 ( 1.399 0.000 2.542) 2.902 9.465 ( 0.033 0.000 -2.261) 2.261 9.465 ( 0.033 0.000 2.261) 2.261 9.714 ( -0.373 -0.000 -1.925) 1.961 9.714 ( -0.373 -0.000 1.925) 1.961 9.792 ( -4.527 -0.000 -3.779) 5.897 9.792 ( -4.527 -0.000 3.779) 5.897 10.407 ( 3.961 0.000 -2.880) 4.897 10.407 ( 3.961 0.000 2.880) 4.897 10.958 ( 0.597 0.000 -1.309) 1.439 10.958 ( 0.597 0.000 1.309) 1.439 10.966 ( -0.775 -0.000 -1.705) 1.873 10.966 ( -0.775 -0.000 1.705) 1.873 11.004 ( -0.276 -0.000 -0.710) 0.762 11.004 ( -0.276 -0.000 0.710) 0.762 11.124 ( -0.082 -0.000 -3.023) 3.024 11.124 ( -0.082 -0.000 3.023) 3.024 11.147 ( 1.429 0.000 -0.199) 1.443 11.147 ( 1.429 0.000 0.199) 1.443 11.334 ( -0.179 -0.000 -3.231) 3.236 11.334 ( -0.179 -0.000 3.231) 3.236 11.424 ( 0.628 0.000 -1.956) 2.054 11.424 ( 0.628 0.000 1.956) 2.054 ======================= Grid point 96 (32/39) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 1.972 -2.688 -5.465) 6.402 0.555 ( 1.972 -2.688 5.465) 6.402 0.823 ( 2.022 9.270 -15.721) 18.362 0.823 ( 2.022 9.270 15.721) 18.362 0.949 ( 0.593 6.038 -10.066) 11.753 0.949 ( 0.593 6.038 10.066) 11.753 1.235 ( 0.848 -9.054 -10.903) 14.197 1.235 ( 0.848 -9.054 10.903) 14.197 1.303 ( -0.068 -4.675 -7.793) 9.088 1.303 ( -0.068 -4.675 7.793) 9.088 1.901 ( -0.492 3.704 -4.494) 5.845 1.901 ( -0.492 3.704 4.494) 5.845 2.509 ( -2.056 0.258 -3.251) 3.855 2.509 ( -2.056 0.258 3.251) 3.855 2.611 ( -0.128 -1.176 -1.842) 2.189 2.611 ( -0.128 -1.176 1.842) 2.189 2.730 ( 0.088 1.084 -0.522) 1.207 2.730 ( 0.088 1.084 0.522) 1.207 2.762 ( -0.275 0.310 -1.310) 1.374 2.762 ( -0.275 0.310 1.310) 1.374 3.325 ( -0.201 1.267 -1.767) 2.183 3.325 ( -0.201 1.267 1.767) 2.183 3.454 ( 0.554 -1.555 -1.791) 2.435 3.454 ( 0.554 -1.555 1.791) 2.435 4.483 ( 0.134 -2.789 -2.889) 4.017 4.483 ( 0.134 -2.789 2.889) 4.017 4.640 ( 0.543 -2.395 -1.520) 2.888 4.640 ( 0.543 -2.395 1.520) 2.888 5.108 ( -0.041 0.160 -2.761) 2.766 5.108 ( -0.041 0.160 2.761) 2.766 5.198 ( 0.082 4.998 -4.492) 6.721 5.198 ( 0.082 4.998 4.492) 6.721 5.352 ( 0.345 -4.677 -4.524) 6.516 5.352 ( 0.345 -4.677 4.524) 6.516 5.635 ( -0.724 4.579 -5.895) 7.500 5.635 ( -0.724 4.579 5.895) 7.500 5.862 ( 0.024 1.327 -0.528) 1.428 5.862 ( 0.024 1.327 0.528) 1.428 5.903 ( 0.055 -0.240 -2.341) 2.354 5.903 ( 0.055 -0.240 2.341) 2.354 5.910 ( 0.032 -1.460 -0.752) 1.643 5.910 ( 0.032 -1.460 0.752) 1.643 6.032 ( -0.045 0.350 -1.212) 1.262 6.032 ( -0.045 0.350 1.212) 1.262 6.145 ( 0.014 -0.040 -0.859) 0.860 6.145 ( 0.014 -0.040 0.859) 0.860 6.409 ( -0.030 -1.424 -8.536) 8.654 6.409 ( -0.030 -1.424 8.536) 8.654 6.624 ( 0.047 0.244 -1.092) 1.120 6.624 ( 0.047 0.244 1.092) 1.120 6.794 ( -0.045 -0.034 -0.890) 0.892 6.794 ( -0.045 -0.034 0.890) 0.892 6.827 ( 0.000 -2.433 -5.516) 6.029 6.827 ( 0.000 -2.433 5.516) 6.029 7.031 ( -0.048 0.723 -3.846) 3.914 7.031 ( -0.048 0.723 3.846) 3.914 7.238 ( -0.123 2.047 -6.731) 7.037 7.238 ( -0.123 2.047 6.731) 7.037 7.467 ( 0.053 0.315 -2.276) 2.298 7.467 ( 0.053 0.315 2.276) 2.298 7.606 ( -0.100 -0.303 -1.123) 1.167 7.606 ( -0.100 -0.303 1.123) 1.167 7.648 ( 0.149 0.408 -1.017) 1.106 7.648 ( 0.149 0.408 1.017) 1.106 7.667 ( 0.050 -0.088 -0.655) 0.663 7.667 ( 0.050 -0.088 0.655) 0.663 7.834 ( 0.230 0.583 -1.784) 1.890 7.834 ( 0.230 0.583 1.784) 1.890 8.062 ( -0.022 0.006 -0.111) 0.113 8.062 ( -0.022 0.006 0.111) 0.113 8.065 ( -0.083 -0.037 -0.120) 0.151 8.065 ( -0.083 -0.037 0.120) 0.151 8.368 ( -0.004 -0.055 -0.835) 0.836 8.368 ( -0.004 -0.055 0.835) 0.836 8.797 ( -0.007 -1.822 -4.645) 4.990 8.797 ( -0.007 -1.822 4.645) 4.990 8.856 ( -0.016 -0.060 -0.669) 0.672 8.856 ( -0.016 -0.060 0.669) 0.672 8.923 ( 0.118 0.300 -5.558) 5.568 8.923 ( 0.118 0.300 5.558) 5.568 9.021 ( -0.044 0.038 -0.100) 0.116 9.021 ( -0.044 0.038 0.100) 0.116 9.092 ( 0.026 -0.008 -0.586) 0.586 9.092 ( 0.026 -0.008 0.586) 0.586 9.354 ( 1.262 2.002 -2.909) 3.750 9.354 ( 1.262 2.002 2.909) 3.750 9.497 ( 0.170 -3.682 -2.698) 4.568 9.497 ( 0.170 -3.682 2.698) 4.568 9.701 ( -1.121 0.564 -0.473) 1.341 9.701 ( -1.121 0.564 0.473) 1.341 9.757 ( -0.300 0.698 -2.879) 2.978 9.757 ( -0.300 0.698 2.879) 2.978 10.432 ( 0.874 0.430 -2.888) 3.048 10.432 ( 0.874 0.430 2.888) 3.048 10.944 ( -0.209 0.998 -2.001) 2.246 10.944 ( -0.209 0.998 2.001) 2.246 10.980 ( 0.186 -1.036 -1.835) 2.116 10.980 ( 0.186 -1.036 1.835) 2.116 11.008 ( -0.348 -1.024 -1.075) 1.525 11.008 ( -0.348 -1.024 1.075) 1.525 11.116 ( 0.047 1.050 -2.865) 3.052 11.116 ( 0.047 1.050 2.865) 3.052 11.167 ( 1.340 -0.257 -0.722) 1.543 11.167 ( 1.340 -0.257 0.722) 1.543 11.336 ( -0.087 -0.510 -2.526) 2.579 11.336 ( -0.087 -0.510 2.526) 2.579 11.423 ( 0.614 1.110 -1.518) 1.978 11.423 ( 0.614 1.110 1.518) 1.978 ======================= Grid point 98 (33/39) ======================= q-point: ( 0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.831 -2.619 -7.326) 7.825 0.615 ( 0.831 -2.619 7.326) 7.825 0.723 ( 0.660 5.169 -8.901) 10.314 0.723 ( 0.660 5.169 8.901) 10.314 0.831 ( -2.162 8.040 -8.765) 12.088 0.831 ( -2.162 8.040 8.765) 12.088 1.313 ( -0.624 -2.804 -3.053) 4.192 1.313 ( -0.624 -2.804 3.053) 4.192 1.428 ( 1.022 -8.338 -8.386) 11.870 1.428 ( 1.022 -8.338 8.386) 11.870 1.824 ( -0.457 5.323 -1.172) 5.469 1.824 ( -0.457 5.323 1.172) 5.469 2.499 ( 0.100 -0.716 -2.438) 2.543 2.499 ( 0.100 -0.716 2.438) 2.543 2.629 ( -0.576 -1.403 -1.122) 1.887 2.629 ( -0.576 -1.403 1.122) 1.887 2.708 ( -0.282 1.463 -0.827) 1.704 2.708 ( -0.282 1.463 0.827) 1.704 2.762 ( 0.834 0.181 -0.971) 1.293 2.762 ( 0.834 0.181 0.971) 1.293 3.305 ( -0.404 0.860 -1.301) 1.611 3.305 ( -0.404 0.860 1.301) 1.611 3.476 ( -0.193 -1.027 -1.284) 1.656 3.476 ( -0.193 -1.027 1.284) 1.656 4.527 ( 0.130 -2.457 -0.573) 2.526 4.527 ( 0.130 -2.457 0.573) 2.526 4.689 ( 0.397 -2.898 -2.345) 3.749 4.689 ( 0.397 -2.898 2.345) 3.749 5.105 ( 0.042 0.243 -1.489) 1.510 5.105 ( 0.042 0.243 1.489) 1.510 5.136 ( 0.006 3.158 -2.798) 4.220 5.136 ( 0.006 3.158 2.798) 4.220 5.424 ( 1.012 -4.203 -4.500) 6.240 5.424 ( 1.012 -4.203 4.500) 6.240 5.554 ( 0.680 5.929 -5.941) 8.421 5.554 ( 0.680 5.929 5.941) 8.421 5.847 ( 0.013 0.749 -0.352) 0.828 5.847 ( 0.013 0.749 0.352) 0.828 5.904 ( 0.028 0.022 -1.561) 1.561 5.904 ( 0.028 0.022 1.561) 1.561 5.930 ( -0.002 -1.084 -0.715) 1.299 5.930 ( -0.002 -1.084 0.715) 1.299 6.026 ( -0.020 0.409 -0.781) 0.882 6.026 ( -0.020 0.409 0.781) 0.882 6.146 ( 0.006 -0.035 -0.504) 0.505 6.146 ( 0.006 -0.035 0.504) 0.505 6.430 ( 0.020 -1.202 -4.504) 4.662 6.430 ( 0.020 -1.202 4.504) 4.662 6.622 ( 0.261 0.242 -0.632) 0.725 6.622 ( 0.261 0.242 0.632) 0.725 6.789 ( -0.771 -0.024 -0.492) 0.915 6.789 ( -0.771 -0.024 0.492) 0.915 6.876 ( 0.084 -3.818 -4.852) 6.175 6.876 ( 0.084 -3.818 4.852) 6.175 7.015 ( 0.199 1.549 -3.614) 3.937 7.015 ( 0.199 1.549 3.614) 3.937 7.195 ( -0.130 2.884 -4.001) 4.934 7.195 ( -0.130 2.884 4.001) 4.934 7.465 ( 0.047 0.067 -1.267) 1.270 7.465 ( 0.047 0.067 1.267) 1.270 7.600 ( -1.630 -0.273 -0.884) 1.874 7.600 ( -1.630 -0.273 0.884) 1.874 7.642 ( 0.068 0.517 -0.749) 0.912 7.642 ( 0.068 0.517 0.749) 0.912 7.668 ( -0.038 -0.102 -0.413) 0.427 7.668 ( -0.038 -0.102 0.413) 0.427 7.830 ( 0.253 0.466 -0.822) 0.978 7.830 ( 0.253 0.466 0.822) 0.978 8.062 ( -0.014 -0.008 -0.104) 0.106 8.062 ( -0.014 -0.008 0.104) 0.106 8.065 ( -0.014 -0.064 -0.086) 0.108 8.065 ( -0.014 -0.064 0.086) 0.108 8.369 ( 0.001 -0.053 -0.480) 0.483 8.369 ( 0.001 -0.053 0.480) 0.483 8.832 ( 0.149 -2.269 -0.637) 2.361 8.832 ( 0.149 -2.269 0.637) 2.361 8.858 ( -0.041 -0.393 -1.039) 1.112 8.858 ( -0.041 -0.393 1.039) 1.112 8.914 ( 0.067 0.935 -4.070) 4.177 8.914 ( 0.067 0.935 4.070) 4.177 9.021 ( -0.027 0.027 -0.084) 0.092 9.021 ( -0.027 0.027 0.084) 0.092 9.092 ( 0.009 0.001 -0.300) 0.301 9.092 ( 0.009 0.001 0.300) 0.301 9.329 ( 0.292 2.181 -2.214) 3.122 9.329 ( 0.292 2.181 2.214) 3.122 9.559 ( 0.318 -3.786 -3.052) 4.873 9.559 ( 0.318 -3.786 3.052) 4.873 9.683 ( 0.147 0.799 -2.157) 2.305 9.683 ( 0.147 0.799 2.157) 2.305 9.755 ( 1.421 0.692 -1.269) 2.027 9.755 ( 1.421 0.692 1.269) 2.027 10.417 ( -1.626 0.767 -1.825) 2.562 10.417 ( -1.626 0.767 1.825) 2.562 10.931 ( -0.079 0.455 -1.180) 1.267 10.931 ( -0.079 0.455 1.180) 1.267 10.994 ( 0.283 -0.503 -1.001) 1.156 10.994 ( 0.283 -0.503 1.001) 1.156 11.026 ( -0.372 -1.851 -1.487) 2.403 11.026 ( -0.372 -1.851 1.487) 2.403 11.096 ( 0.191 1.755 -2.449) 3.019 11.096 ( 0.191 1.755 2.449) 3.019 11.180 ( 0.659 0.214 -0.597) 0.915 11.180 ( 0.659 0.214 0.597) 0.915 11.347 ( 0.057 -1.085 -1.796) 2.099 11.347 ( 0.057 -1.085 1.796) 2.099 11.406 ( 0.374 1.856 -1.294) 2.293 11.406 ( 0.374 1.856 1.294) 2.293 ======================= Grid point 100 (34/39) ======================= q-point: (-0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 1.152 3.046 -4.510) 5.563 0.620 ( 1.152 3.046 4.510) 5.563 0.673 ( -3.143 4.470 -6.042) 8.146 0.673 ( -3.143 4.470 6.042) 8.146 0.742 ( -1.077 -4.053 -7.720) 8.786 0.742 ( -1.077 -4.053 7.720) 8.786 1.327 ( -0.526 -0.195 -1.067) 1.205 1.327 ( -0.526 -0.195 1.067) 1.205 1.493 ( 0.095 2.231 -2.076) 3.048 1.493 ( 0.095 2.231 2.076) 3.048 1.778 ( 0.007 -1.256 -0.980) 1.593 1.778 ( 0.007 -1.256 0.980) 1.593 2.530 ( 1.688 -1.756 -1.154) 2.695 2.530 ( 1.688 -1.756 1.154) 2.695 2.633 ( -1.235 -0.496 -0.119) 1.337 2.633 ( -1.235 -0.496 0.119) 1.337 2.689 ( -0.115 0.619 -1.047) 1.222 2.689 ( -0.115 0.619 1.047) 1.222 2.774 ( 0.962 -0.276 -0.518) 1.127 2.774 ( 0.962 -0.276 0.518) 1.127 3.293 ( -0.383 -0.016 -0.783) 0.872 3.293 ( -0.383 -0.016 0.783) 0.872 3.478 ( -0.411 0.323 -0.544) 0.754 3.478 ( -0.411 0.323 0.544) 0.754 4.547 ( 0.084 0.112 -0.312) 0.342 4.547 ( 0.084 0.112 0.312) 0.342 4.712 ( 0.035 0.507 -0.249) 0.566 4.712 ( 0.035 0.507 0.249) 0.566 5.104 ( 0.238 -0.019 -0.039) 0.242 5.104 ( 0.238 -0.019 0.039) 0.242 5.112 ( -0.205 0.013 -0.101) 0.229 5.112 ( -0.205 0.013 0.101) 0.229 5.480 ( 0.275 3.810 -4.280) 5.736 5.480 ( 0.275 3.810 4.280) 5.736 5.511 ( 1.844 -4.457 -5.667) 7.442 5.511 ( 1.844 -4.457 5.667) 7.442 5.841 ( 0.001 0.020 -0.157) 0.158 5.841 ( 0.001 0.020 0.157) 0.158 5.904 ( 0.003 0.028 -0.119) 0.122 5.904 ( 0.003 0.028 0.119) 0.122 5.939 ( -0.016 0.024 -0.077) 0.082 5.939 ( -0.016 0.024 0.077) 0.082 6.022 ( 0.002 -0.035 -0.122) 0.127 6.022 ( 0.002 -0.035 0.122) 0.127 6.146 ( 0.000 0.009 -0.029) 0.031 6.146 ( 0.000 0.009 0.029) 0.031 6.440 ( 0.063 -0.057 -0.025) 0.088 6.440 ( 0.063 -0.057 0.025) 0.088 6.623 ( 0.278 0.032 -0.048) 0.284 6.623 ( 0.278 0.032 0.048) 0.284 6.779 ( -0.843 -0.022 -0.022) 0.844 6.779 ( -0.843 -0.022 0.022) 0.844 6.915 ( -0.004 0.097 -0.575) 0.583 6.915 ( -0.004 0.097 0.575) 0.583 6.999 ( 0.318 0.020 -0.164) 0.358 6.999 ( 0.318 0.020 0.164) 0.358 7.172 ( 0.034 -0.359 -0.359) 0.509 7.172 ( 0.034 -0.359 0.359) 0.509 7.464 ( 0.006 0.076 -0.055) 0.094 7.464 ( 0.006 0.076 0.055) 0.094 7.581 ( -1.793 0.076 -0.318) 1.823 7.581 ( -1.793 0.076 0.318) 1.823 7.637 ( 0.024 0.193 -0.158) 0.251 7.637 ( 0.024 0.193 0.158) 0.251 7.669 ( -0.007 -0.048 -0.042) 0.064 7.669 ( -0.007 -0.048 0.042) 0.064 7.824 ( 0.002 0.408 -0.564) 0.696 7.824 ( 0.002 0.408 0.564) 0.696 8.062 ( 0.005 -0.025 -0.102) 0.105 8.062 ( 0.005 -0.025 0.102) 0.105 8.066 ( 0.025 -0.052 -0.068) 0.089 8.066 ( 0.025 -0.052 0.068) 0.089 8.370 ( 0.002 -0.004 -0.032) 0.032 8.370 ( 0.002 -0.004 0.032) 0.032 8.845 ( -0.038 0.352 -0.476) 0.594 8.845 ( -0.038 0.352 0.476) 0.594 8.869 ( -0.015 -0.025 -0.654) 0.655 8.869 ( -0.015 -0.025 0.654) 0.655 8.906 ( 0.174 -0.202 -0.382) 0.466 8.906 ( 0.174 -0.202 0.382) 0.466 9.020 ( -0.002 -0.034 -0.014) 0.037 9.020 ( -0.002 -0.034 0.014) 0.037 9.092 ( -0.003 0.020 -0.059) 0.063 9.092 ( -0.003 0.020 0.059) 0.063 9.306 ( -0.177 0.679 -0.775) 1.045 9.306 ( -0.177 0.679 0.775) 1.045 9.592 ( -0.039 0.277 -0.779) 0.828 9.592 ( -0.039 0.277 0.779) 0.828 9.691 ( 0.753 -1.163 -0.840) 1.621 9.691 ( 0.753 -1.163 0.840) 1.621 9.771 ( 2.059 -0.458 -0.584) 2.189 9.771 ( 2.059 -0.458 0.584) 2.189 10.378 ( -2.485 1.190 -1.176) 2.995 10.378 ( -2.485 1.190 1.176) 2.995 10.929 ( 0.040 -0.142 -0.151) 0.211 10.929 ( 0.040 -0.142 0.151) 0.211 11.000 ( 0.242 0.123 -0.269) 0.382 11.000 ( 0.242 0.123 0.269) 0.382 11.048 ( -0.373 -1.118 -1.773) 2.129 11.048 ( -0.373 -1.118 1.773) 2.129 11.073 ( 0.236 1.049 -1.692) 2.005 11.073 ( 0.236 1.049 1.692) 2.005 11.175 ( 0.058 0.874 -0.478) 0.998 11.175 ( 0.058 0.874 0.478) 0.998 11.367 ( 0.328 -0.956 -1.102) 1.496 11.367 ( 0.328 -0.956 1.102) 1.496 11.381 ( -0.141 1.358 -1.168) 1.797 11.381 ( -0.141 1.358 1.168) 1.797 ======================= Grid point 102 (35/39) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 6.030 -10.035) 11.708 0.534 ( 0.000 6.030 10.035) 11.708 0.674 ( -0.000 -5.181 -18.074) 18.802 0.674 ( -0.000 -5.181 18.074) 18.802 0.820 ( -0.000 -6.190 -10.919) 12.552 0.820 ( -0.000 -6.190 10.919) 12.552 1.312 ( 0.000 1.695 -4.464) 4.775 1.312 ( 0.000 1.695 4.464) 4.775 1.386 ( 0.000 10.341 -10.822) 14.968 1.386 ( 0.000 10.341 10.822) 14.968 1.842 ( -0.000 -5.532 -0.972) 5.617 1.842 ( -0.000 -5.532 0.972) 5.617 2.568 ( -0.000 -1.118 -2.422) 2.667 2.568 ( -0.000 -1.118 2.422) 2.667 2.627 ( -0.000 -0.182 -0.597) 0.624 2.627 ( -0.000 -0.182 0.597) 0.624 2.687 ( -0.000 -0.476 -0.370) 0.603 2.687 ( -0.000 -0.476 0.370) 0.603 2.787 ( -0.000 -0.597 -1.078) 1.232 2.787 ( -0.000 -0.597 1.078) 1.232 3.299 ( -0.000 -1.019 -1.154) 1.539 3.299 ( -0.000 -1.019 1.154) 1.539 3.460 ( 0.000 1.682 -1.453) 2.223 3.460 ( 0.000 1.682 1.453) 2.223 4.526 ( 0.000 2.660 -0.544) 2.715 4.526 ( 0.000 2.660 0.544) 2.715 4.680 ( 0.000 3.316 -2.511) 4.160 4.680 ( 0.000 3.316 2.511) 4.160 5.107 ( -0.000 -0.167 -1.640) 1.648 5.107 ( -0.000 -0.167 1.640) 1.648 5.135 ( -0.000 -3.226 -2.811) 4.279 5.135 ( -0.000 -3.226 2.811) 4.279 5.419 ( 0.000 4.271 -4.079) 5.906 5.419 ( 0.000 4.271 4.079) 5.906 5.612 ( -0.000 -6.585 -7.761) 10.178 5.612 ( -0.000 -6.585 7.761) 10.178 5.846 ( -0.000 -0.716 -0.113) 0.725 5.846 ( -0.000 -0.716 0.113) 0.725 5.904 ( 0.000 0.032 -1.387) 1.388 5.904 ( 0.000 0.032 1.387) 1.388 5.929 ( 0.000 1.120 -0.554) 1.250 5.929 ( 0.000 1.120 0.554) 1.250 6.026 ( -0.000 -0.459 -0.951) 1.056 6.026 ( -0.000 -0.459 0.951) 1.056 6.145 ( 0.000 0.053 -0.458) 0.461 6.145 ( 0.000 0.053 0.458) 0.461 6.432 ( 0.000 1.188 -4.587) 4.738 6.432 ( 0.000 1.188 4.587) 4.738 6.626 ( -0.000 -0.205 -0.683) 0.713 6.626 ( -0.000 -0.205 0.683) 0.713 6.774 ( -0.000 -0.025 -0.355) 0.356 6.774 ( -0.000 -0.025 0.355) 0.356 6.876 ( 0.000 3.770 -4.772) 6.082 6.876 ( 0.000 3.770 4.772) 6.082 7.018 ( -0.000 -1.456 -3.750) 4.023 7.018 ( -0.000 -1.456 3.750) 4.023 7.203 ( -0.000 -3.107 -4.790) 5.709 7.203 ( -0.000 -3.107 4.790) 5.709 7.463 ( 0.000 0.025 -1.320) 1.321 7.463 ( 0.000 0.025 1.320) 1.321 7.566 ( 0.000 0.303 -0.232) 0.382 7.566 ( 0.000 0.303 0.232) 0.382 7.638 ( -0.000 -0.293 -0.577) 0.648 7.638 ( -0.000 -0.293 0.577) 0.648 7.669 ( 0.000 0.172 -0.510) 0.539 7.669 ( 0.000 0.172 0.510) 0.539 7.822 ( -0.000 -0.277 -0.764) 0.812 7.822 ( -0.000 -0.277 0.764) 0.812 8.063 ( -0.000 -0.011 -0.104) 0.105 8.063 ( -0.000 -0.011 0.104) 0.105 8.067 ( -0.000 -0.017 -0.125) 0.126 8.067 ( -0.000 -0.017 0.125) 0.126 8.369 ( 0.000 0.047 -0.490) 0.492 8.369 ( 0.000 0.047 0.490) 0.492 8.826 ( 0.000 2.047 -0.489) 2.104 8.826 ( 0.000 2.047 0.489) 2.104 8.861 ( 0.000 0.446 -1.026) 1.119 8.861 ( 0.000 0.446 1.026) 1.119 8.917 ( -0.000 -0.593 -3.732) 3.779 8.917 ( -0.000 -0.593 3.732) 3.779 9.021 ( -0.000 -0.073 -0.064) 0.097 9.021 ( -0.000 -0.073 0.064) 0.097 9.091 ( 0.000 0.031 -0.391) 0.392 9.091 ( 0.000 0.031 0.391) 0.392 9.308 ( -0.000 -0.962 -1.497) 1.779 9.308 ( -0.000 -0.962 1.497) 1.779 9.558 ( 0.000 3.730 -2.710) 4.611 9.558 ( 0.000 3.730 2.710) 4.611 9.711 ( -0.000 -0.619 -0.997) 1.174 9.711 ( -0.000 -0.619 0.997) 1.174 9.818 ( -0.000 -3.401 -0.443) 3.430 9.818 ( -0.000 -3.401 0.443) 3.430 10.340 ( 0.000 1.350 -1.132) 1.762 10.340 ( 0.000 1.350 1.132) 1.762 10.934 ( -0.000 -0.558 -1.103) 1.236 10.934 ( -0.000 -0.558 1.103) 1.236 10.996 ( 0.000 0.643 -1.365) 1.509 10.996 ( 0.000 0.643 1.365) 1.509 11.035 ( 0.000 1.605 -1.584) 2.255 11.035 ( 0.000 1.605 1.584) 2.255 11.087 ( -0.000 -1.773 -2.348) 2.942 11.087 ( -0.000 -1.773 2.348) 2.942 11.159 ( 0.000 1.228 -0.714) 1.420 11.159 ( 0.000 1.228 0.714) 1.420 11.355 ( 0.000 1.321 -2.593) 2.910 11.355 ( 0.000 1.321 2.593) 2.910 11.391 ( -0.000 -1.430 -1.938) 2.408 11.391 ( -0.000 -1.430 1.938) 2.408 ======================= Grid point 108 (36/39) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.477 0.000 -2.359) 2.407 0.548 ( 0.477 0.000 2.359) 2.407 0.946 ( 2.407 0.000 -5.882) 6.356 0.946 ( 2.407 0.000 5.882) 6.356 1.015 ( 0.059 0.000 -11.292) 11.292 1.015 ( 0.059 0.000 11.292) 11.292 1.147 ( 1.477 0.000 -6.118) 6.293 1.147 ( 1.477 0.000 6.118) 6.293 1.245 ( -2.496 -0.000 -7.036) 7.466 1.245 ( -2.496 -0.000 7.036) 7.466 1.926 ( -0.272 -0.000 -5.816) 5.822 1.926 ( -0.272 -0.000 5.816) 5.822 2.488 ( -1.457 -0.000 -3.675) 3.953 2.488 ( -1.457 -0.000 3.675) 3.953 2.605 ( 0.343 0.000 -0.281) 0.444 2.605 ( 0.343 0.000 0.281) 0.444 2.734 ( -0.649 -0.000 -0.204) 0.681 2.734 ( -0.649 -0.000 0.204) 0.681 2.768 ( 0.737 0.000 -1.112) 1.335 2.768 ( 0.737 0.000 1.112) 1.335 3.331 ( -0.639 -0.000 -2.010) 2.109 3.331 ( -0.639 -0.000 2.010) 2.109 3.445 ( 0.167 0.000 -1.524) 1.533 3.445 ( 0.167 0.000 1.524) 1.533 4.462 ( 0.155 0.000 -4.309) 4.312 4.462 ( 0.155 0.000 4.309) 4.312 4.629 ( 0.688 0.000 -1.385) 1.546 4.629 ( 0.688 0.000 1.385) 1.546 5.109 ( -0.029 -0.000 -3.184) 3.184 5.109 ( -0.029 -0.000 3.184) 3.184 5.269 ( -0.063 -0.000 -4.579) 4.580 5.269 ( -0.063 -0.000 4.579) 4.580 5.290 ( 0.690 0.000 -3.499) 3.566 5.290 ( 0.690 0.000 3.499) 3.566 5.676 ( 1.093 0.000 -5.564) 5.670 5.676 ( 1.093 0.000 5.564) 5.670 5.883 ( -0.056 -0.000 -0.846) 0.848 5.883 ( -0.056 -0.000 0.846) 0.848 5.887 ( 0.115 0.000 -0.818) 0.826 5.887 ( 0.115 0.000 0.818) 0.826 5.904 ( 0.054 0.000 -3.012) 3.013 5.904 ( 0.054 0.000 3.012) 3.013 6.034 ( -0.045 -0.000 -1.269) 1.269 6.034 ( -0.045 -0.000 1.269) 1.269 6.145 ( 0.013 0.000 -1.003) 1.003 6.145 ( 0.013 0.000 1.003) 1.003 6.396 ( 0.000 0.000 -10.222) 10.222 6.396 ( 0.000 0.000 10.222) 10.222 6.628 ( 0.329 0.000 -1.313) 1.353 6.628 ( 0.329 0.000 1.313) 1.353 6.788 ( -0.707 -0.000 -0.871) 1.122 6.788 ( -0.707 -0.000 0.871) 1.122 6.808 ( -0.056 -0.000 -5.444) 5.445 6.808 ( -0.056 -0.000 5.444) 5.445 7.035 ( 0.014 0.000 -3.700) 3.700 7.035 ( 0.014 0.000 3.700) 3.700 7.254 ( 0.063 0.000 -7.326) 7.326 7.254 ( 0.063 0.000 7.326) 7.326 7.470 ( 0.025 0.000 -2.771) 2.771 7.470 ( 0.025 0.000 2.771) 2.771 7.594 ( -1.370 -0.000 -1.095) 1.754 7.594 ( -1.370 -0.000 1.095) 1.754 7.651 ( 0.006 0.000 -1.122) 1.122 7.651 ( 0.006 0.000 1.122) 1.122 7.667 ( -0.036 -0.000 -0.697) 0.698 7.667 ( -0.036 -0.000 0.697) 0.698 7.841 ( 0.185 0.000 -1.957) 1.966 7.841 ( 0.185 0.000 1.957) 1.966 8.062 ( -0.032 -0.000 -0.001) 0.032 8.062 ( -0.032 -0.000 0.001) 0.032 8.064 ( -0.075 -0.000 -0.033) 0.082 8.064 ( -0.075 -0.000 0.033) 0.082 8.368 ( 0.001 0.000 -0.958) 0.958 8.368 ( 0.001 0.000 0.958) 0.958 8.781 ( -0.063 -0.000 -6.282) 6.283 8.781 ( -0.063 -0.000 6.282) 6.283 8.856 ( 0.019 0.000 -1.248) 1.248 8.856 ( 0.019 0.000 1.248) 1.248 8.927 ( 0.177 0.000 -6.217) 6.220 8.927 ( 0.177 0.000 6.217) 6.220 9.021 ( -0.048 -0.000 -0.111) 0.121 9.021 ( -0.048 -0.000 0.111) 0.121 9.092 ( 0.019 0.000 -0.651) 0.651 9.092 ( 0.019 0.000 0.651) 0.651 9.392 ( 1.624 0.000 -3.698) 4.039 9.392 ( 1.624 0.000 3.698) 4.039 9.466 ( 0.039 0.000 -2.214) 2.214 9.466 ( 0.039 0.000 2.214) 2.214 9.695 ( -0.550 -0.000 -0.403) 0.682 9.695 ( -0.550 -0.000 0.403) 0.682 9.770 ( 1.430 0.000 -2.413) 2.805 9.770 ( 1.430 0.000 2.413) 2.805 10.432 ( -1.194 -0.000 -3.109) 3.330 10.432 ( -1.194 -0.000 3.109) 3.330 10.950 ( -0.508 -0.000 -1.077) 1.191 10.950 ( -0.508 -0.000 1.077) 1.191 10.972 ( 0.502 0.000 -1.203) 1.303 10.972 ( 0.502 0.000 1.203) 1.303 10.997 ( -0.319 -0.000 -1.010) 1.059 10.997 ( -0.319 -0.000 1.010) 1.059 11.123 ( -0.042 -0.000 -2.749) 2.749 11.123 ( -0.042 -0.000 2.749) 2.749 11.183 ( 1.409 0.000 -1.017) 1.738 11.183 ( 1.409 0.000 1.017) 1.738 11.331 ( -0.014 -0.000 -1.710) 1.710 11.331 ( -0.014 -0.000 1.710) 1.710 11.439 ( 0.627 0.000 -0.800) 1.016 11.439 ( 0.627 0.000 0.800) 1.016 ======================= Grid point 110 (37/39) ======================= q-point: ( 0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -0.236 -2.660 -2.834) 3.894 0.569 ( -0.236 -2.660 2.834) 3.894 0.867 ( 1.640 10.337 -14.609) 17.971 0.867 ( 1.640 10.337 14.609) 17.971 0.931 ( -1.538 7.932 -9.217) 12.257 0.931 ( -1.538 7.932 9.217) 12.257 1.245 ( -0.162 -5.304 -6.030) 8.033 1.245 ( -0.162 -5.304 6.030) 8.033 1.293 ( -0.228 -9.837 -11.865) 15.414 1.293 ( -0.228 -9.837 11.865) 15.414 1.894 ( -0.160 3.894 -4.125) 5.675 1.894 ( -0.160 3.894 4.125) 5.675 2.484 ( -0.281 -0.944 -3.797) 3.923 2.484 ( -0.281 -0.944 3.797) 3.923 2.612 ( 0.128 -0.471 -0.750) 0.894 2.612 ( 0.128 -0.471 0.750) 0.894 2.720 ( -0.510 0.814 -0.251) 0.993 2.720 ( -0.510 0.814 0.251) 0.993 2.775 ( 0.781 0.245 -0.998) 1.291 2.775 ( 0.781 0.245 0.998) 1.291 3.315 ( -0.455 1.024 -2.111) 2.390 3.315 ( -0.455 1.024 2.111) 2.390 3.456 ( -0.174 -1.221 -1.842) 2.216 3.456 ( -0.174 -1.221 1.842) 2.216 4.486 ( 0.093 -2.762 -3.086) 4.143 4.486 ( 0.093 -2.762 3.086) 4.143 4.653 ( 0.403 -2.208 -1.556) 2.731 4.653 ( 0.403 -2.208 1.556) 2.731 5.108 ( -0.002 0.123 -2.758) 2.761 5.108 ( -0.002 0.123 2.758) 2.761 5.201 ( 0.079 5.113 -4.668) 6.923 5.201 ( 0.079 5.113 4.668) 6.923 5.364 ( 0.425 -5.009 -4.885) 7.010 5.364 ( 0.425 -5.009 4.885) 7.010 5.652 ( 1.249 4.877 -6.266) 8.038 5.652 ( 1.249 4.877 6.266) 8.038 5.863 ( 0.006 1.323 -0.680) 1.487 5.863 ( 0.006 1.323 0.680) 1.487 5.904 ( 0.068 -0.103 -2.584) 2.587 5.904 ( 0.068 -0.103 2.584) 2.587 5.910 ( -0.022 -1.530 -0.916) 1.783 5.910 ( -0.022 -1.530 0.916) 1.783 6.031 ( -0.021 0.331 -1.145) 1.192 6.031 ( -0.021 0.331 1.145) 1.192 6.145 ( 0.006 -0.034 -0.873) 0.874 6.145 ( 0.006 -0.034 0.873) 0.874 6.409 ( 0.016 -1.430 -8.423) 8.544 6.409 ( 0.016 -1.430 8.423) 8.544 6.630 ( 0.347 0.305 -1.184) 1.271 6.630 ( 0.347 0.305 1.184) 1.271 6.779 ( -0.795 0.009 -0.753) 1.095 6.779 ( -0.795 0.009 0.753) 1.095 6.827 ( 0.009 -2.568 -5.587) 6.149 6.827 ( 0.009 -2.568 5.587) 6.149 7.032 ( 0.089 0.572 -3.676) 3.721 7.032 ( 0.089 0.572 3.676) 3.721 7.237 ( -0.006 2.300 -6.549) 6.942 7.237 ( -0.006 2.300 6.549) 6.942 7.468 ( 0.033 0.268 -2.312) 2.328 7.468 ( 0.033 0.268 2.312) 2.328 7.579 ( -1.396 -0.104 -1.042) 1.745 7.579 ( -1.396 -0.104 1.042) 1.745 7.649 ( 0.001 0.315 -1.020) 1.068 7.649 ( 0.001 0.315 1.020) 1.068 7.667 ( -0.041 -0.031 -0.679) 0.681 7.667 ( -0.041 -0.031 0.679) 0.681 7.840 ( 0.174 0.417 -1.244) 1.323 7.840 ( 0.174 0.417 1.244) 1.323 8.062 ( -0.026 -0.006 -0.156) 0.158 8.062 ( -0.026 -0.006 0.156) 0.158 8.064 ( -0.021 -0.086 -0.192) 0.212 8.064 ( -0.021 -0.086 0.192) 0.212 8.368 ( 0.002 -0.055 -0.826) 0.828 8.368 ( 0.002 -0.055 0.826) 0.828 8.797 ( 0.029 -2.049 -4.689) 5.117 8.797 ( 0.029 -2.049 4.689) 5.117 8.856 ( 0.009 -0.013 -0.712) 0.713 8.856 ( 0.009 -0.013 0.712) 0.713 8.925 ( 0.085 0.428 -5.830) 5.846 8.925 ( 0.085 0.428 5.830) 5.846 9.021 ( -0.028 0.023 -0.120) 0.125 9.021 ( -0.028 0.023 0.120) 0.125 9.092 ( 0.008 -0.000 -0.528) 0.528 9.092 ( 0.008 -0.000 0.528) 0.528 9.374 ( 0.445 3.096 -3.340) 4.576 9.374 ( 0.445 3.096 3.340) 4.576 9.505 ( 0.329 -3.888 -2.904) 4.864 9.505 ( 0.329 -3.888 2.904) 4.864 9.690 ( -0.038 0.211 -0.762) 0.792 9.690 ( -0.038 0.211 0.762) 0.792 9.784 ( 1.519 0.538 -2.009) 2.575 9.784 ( 1.519 0.538 2.009) 2.575 10.410 ( -1.512 0.722 -2.434) 2.955 10.410 ( -1.512 0.722 2.434) 2.955 10.938 ( -0.153 0.697 -1.753) 1.893 10.938 ( -0.153 0.697 1.753) 1.893 10.986 ( 0.197 -0.901 -1.767) 1.993 10.986 ( 0.197 -0.901 1.767) 1.993 11.001 ( -0.190 -1.007 -1.203) 1.581 11.001 ( -0.190 -1.007 1.203) 1.581 11.116 ( 0.020 0.841 -2.559) 2.694 11.116 ( 0.020 0.841 2.559) 2.694 11.193 ( 0.699 0.368 -1.032) 1.299 11.193 ( 0.699 0.368 1.032) 1.299 11.336 ( 0.019 -0.561 -1.018) 1.162 11.336 ( 0.019 -0.561 1.018) 1.162 11.435 ( 0.354 1.299 -0.421) 1.411 11.435 ( 0.354 1.299 0.421) 1.411 ======================= Grid point 112 (38/39) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -0.000 -4.331 -5.351) 6.884 0.621 ( -0.000 -4.331 5.351) 6.884 0.731 ( 0.000 8.405 -10.691) 13.599 0.731 ( 0.000 8.405 10.691) 13.599 0.791 ( 0.000 8.574 -9.924) 13.115 0.791 ( 0.000 8.574 9.924) 13.115 1.301 ( -0.000 -2.854 -2.557) 3.832 1.301 ( -0.000 -2.854 2.557) 3.832 1.441 ( -0.000 -8.289 -7.879) 11.436 1.441 ( -0.000 -8.289 7.879) 11.436 1.819 ( 0.000 5.340 -1.307) 5.498 1.819 ( 0.000 5.340 1.307) 5.498 2.508 ( -0.000 -2.134 -3.300) 3.930 2.508 ( -0.000 -2.134 3.300) 3.930 2.619 ( -0.000 -0.388 -0.740) 0.836 2.619 ( -0.000 -0.388 0.740) 0.836 2.703 ( 0.000 1.093 -0.922) 1.430 2.703 ( 0.000 1.093 0.922) 1.430 2.778 ( 0.000 0.056 -0.973) 0.974 2.778 ( 0.000 0.056 0.973) 0.974 3.297 ( 0.000 0.805 -1.608) 1.798 3.297 ( 0.000 0.805 1.608) 1.798 3.471 ( -0.000 -0.854 -1.420) 1.657 3.471 ( -0.000 -0.854 1.420) 1.657 4.529 ( -0.000 -2.458 -0.748) 2.569 4.529 ( -0.000 -2.458 0.748) 2.569 4.694 ( -0.000 -2.599 -2.174) 3.389 4.694 ( -0.000 -2.599 2.174) 3.389 5.106 ( 0.000 0.104 -1.605) 1.609 5.106 ( 0.000 0.104 1.605) 1.609 5.136 ( 0.000 3.334 -3.013) 4.494 5.136 ( 0.000 3.334 3.013) 4.494 5.438 ( -0.000 -4.702 -4.992) 6.858 5.438 ( -0.000 -4.702 4.992) 6.858 5.573 ( 0.000 6.130 -6.095) 8.645 5.573 ( 0.000 6.130 6.095) 8.645 5.847 ( 0.000 0.755 -0.442) 0.875 5.847 ( 0.000 0.755 0.442) 0.875 5.905 ( 0.000 0.057 -1.634) 1.635 5.905 ( 0.000 0.057 1.634) 1.635 5.930 ( -0.000 -1.075 -0.771) 1.323 5.930 ( -0.000 -1.075 0.771) 1.323 6.025 ( 0.000 0.391 -0.723) 0.822 6.025 ( 0.000 0.391 0.723) 0.822 6.146 ( -0.000 -0.031 -0.517) 0.518 6.146 ( -0.000 -0.031 0.517) 0.518 6.430 ( -0.000 -1.236 -4.434) 4.603 6.430 ( -0.000 -1.236 4.434) 4.603 6.628 ( 0.000 0.289 -0.691) 0.749 6.628 ( 0.000 0.289 0.691) 0.749 6.774 ( 0.000 0.007 -0.373) 0.373 6.774 ( 0.000 0.007 0.373) 0.373 6.878 ( -0.000 -3.817 -4.854) 6.175 6.878 ( -0.000 -3.817 4.854) 6.175 7.019 ( 0.000 1.373 -3.502) 3.761 7.019 ( 0.000 1.373 3.502) 3.761 7.194 ( 0.000 2.856 -3.873) 4.812 7.194 ( 0.000 2.856 3.873) 4.812 7.465 ( 0.000 0.096 -1.256) 1.260 7.465 ( 0.000 0.096 1.256) 1.260 7.570 ( -0.000 -0.005 -0.843) 0.843 7.570 ( -0.000 -0.005 0.843) 0.843 7.643 ( 0.000 0.490 -0.745) 0.892 7.643 ( 0.000 0.490 0.745) 0.892 7.668 ( -0.000 -0.135 -0.389) 0.412 7.668 ( -0.000 -0.135 0.389) 0.412 7.833 ( 0.000 0.619 -0.940) 1.126 7.833 ( 0.000 0.619 0.940) 1.126 8.062 ( -0.000 -0.031 -0.119) 0.123 8.062 ( -0.000 -0.031 0.119) 0.123 8.065 ( -0.000 -0.102 -0.123) 0.160 8.065 ( -0.000 -0.102 0.123) 0.160 8.369 ( -0.000 -0.053 -0.479) 0.482 8.369 ( -0.000 -0.053 0.479) 0.482 8.833 ( -0.000 -2.262 -0.719) 2.374 8.833 ( -0.000 -2.262 0.719) 2.374 8.858 ( -0.000 -0.368 -1.081) 1.142 8.858 ( -0.000 -0.368 1.081) 1.142 8.916 ( 0.000 0.903 -4.268) 4.363 8.916 ( 0.000 0.903 4.268) 4.363 9.020 ( 0.000 0.005 -0.086) 0.087 9.020 ( 0.000 0.005 0.086) 0.087 9.092 ( 0.000 0.009 -0.266) 0.266 9.092 ( 0.000 0.009 0.266) 0.266 9.331 ( 0.000 2.625 -2.371) 3.537 9.331 ( 0.000 2.625 2.371) 3.537 9.565 ( -0.000 -3.462 -2.913) 4.525 9.565 ( -0.000 -3.462 2.913) 4.525 9.688 ( 0.000 0.053 -1.416) 1.417 9.688 ( 0.000 0.053 1.416) 1.417 9.785 ( 0.000 0.560 -1.772) 1.858 9.785 ( 0.000 0.560 1.772) 1.858 10.384 ( 0.000 1.372 -1.930) 2.368 10.384 ( 0.000 1.372 1.930) 2.368 10.930 ( 0.000 0.317 -1.125) 1.169 10.930 ( 0.000 0.317 1.125) 1.169 10.998 ( -0.000 -0.546 -1.006) 1.145 10.998 ( -0.000 -0.546 1.006) 1.145 11.021 ( -0.000 -1.728 -1.533) 2.310 11.021 ( -0.000 -1.728 1.533) 2.310 11.098 ( 0.000 1.598 -2.292) 2.794 11.098 ( 0.000 1.598 2.292) 2.794 11.188 ( 0.000 0.720 -0.740) 1.033 11.188 ( 0.000 0.720 0.740) 1.033 11.349 ( -0.000 -1.161 -1.111) 1.607 11.349 ( -0.000 -1.161 1.111) 1.607 11.411 ( 0.000 2.079 -0.782) 2.221 11.411 ( 0.000 2.079 0.782) 2.221 ======================= Grid point 124 (39/39) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 0.000 0.000 -0.678) 0.678 0.547 ( -0.000 -0.000 0.678) 0.678 0.993 ( 0.000 0.000 -10.114) 10.114 0.993 ( 0.000 0.000 10.114) 10.114 0.996 ( -0.000 -0.000 -8.909) 8.909 0.996 ( 0.000 0.000 8.909) 8.909 1.175 ( -0.000 -0.000 -9.161) 9.161 1.175 ( 0.000 0.000 9.161) 9.161 1.196 ( 0.000 0.000 -6.161) 6.161 1.196 ( -0.000 -0.000 6.161) 6.161 1.923 ( 0.000 0.000 -5.541) 5.541 1.923 ( 0.000 0.000 5.541) 5.541 2.474 ( 0.000 0.000 -4.144) 4.144 2.474 ( 0.000 0.000 4.144) 4.144 2.611 ( 0.000 0.000 -1.410) 1.410 2.611 ( 0.000 0.000 1.410) 1.410 2.723 ( 0.000 0.000 -0.072) 0.072 2.723 ( 0.000 0.000 0.072) 0.072 2.782 ( 0.000 0.000 -0.648) 0.648 2.782 ( 0.000 0.000 0.648) 0.648 3.320 ( 0.000 0.000 -2.269) 2.269 3.320 ( 0.000 0.000 2.269) 2.269 3.444 ( 0.000 0.000 -1.660) 1.660 3.444 ( 0.000 0.000 1.660) 1.660 4.464 ( 0.000 0.000 -4.398) 4.398 4.464 ( 0.000 0.000 4.398) 4.398 4.638 ( 0.000 0.000 -1.570) 1.570 4.638 ( 0.000 0.000 1.570) 1.570 5.109 ( 0.000 0.000 -3.179) 3.179 5.109 ( 0.000 0.000 3.179) 3.179 5.269 ( 0.000 0.000 -4.633) 4.633 5.269 ( 0.000 0.000 4.633) 4.633 5.300 ( 0.000 0.000 -3.731) 3.731 5.300 ( 0.000 0.000 3.731) 3.731 5.700 ( 0.000 0.000 -6.024) 6.024 5.700 ( 0.000 0.000 6.024) 6.024 5.882 ( 0.000 0.000 -0.995) 0.995 5.882 ( 0.000 0.000 0.995) 0.995 5.889 ( 0.000 0.000 -0.817) 0.817 5.889 ( 0.000 0.000 0.817) 0.817 5.904 ( 0.000 0.000 -3.114) 3.114 5.904 ( 0.000 0.000 3.114) 3.114 6.034 ( 0.000 0.000 -1.236) 1.236 6.034 ( 0.000 0.000 1.236) 1.236 6.145 ( 0.000 0.000 -1.008) 1.008 6.145 ( 0.000 0.000 1.008) 1.008 6.396 ( 0.000 0.000 -10.184) 10.184 6.396 ( 0.000 0.000 10.184) 10.184 6.635 ( 0.000 0.000 -1.444) 1.444 6.635 ( 0.000 0.000 1.444) 1.444 6.774 ( -0.000 -0.000 -0.800) 0.800 6.774 ( 0.000 0.000 0.800) 0.800 6.807 ( 0.000 0.000 -5.628) 5.628 6.807 ( 0.000 0.000 5.628) 5.628 7.036 ( 0.000 0.000 -3.581) 3.581 7.036 ( 0.000 0.000 3.581) 3.581 7.254 ( 0.000 0.000 -7.369) 7.369 7.254 ( 0.000 0.000 7.369) 7.369 7.471 ( 0.000 0.000 -2.808) 2.808 7.471 ( 0.000 0.000 2.808) 2.808 7.570 ( 0.000 0.000 -1.049) 1.049 7.570 ( 0.000 0.000 1.049) 1.049 7.651 ( 0.000 0.000 -1.100) 1.100 7.651 ( 0.000 0.000 1.100) 1.100 7.666 ( 0.000 0.000 -0.786) 0.786 7.666 ( 0.000 0.000 0.786) 0.786 7.844 ( 0.000 0.000 -1.396) 1.396 7.844 ( 0.000 0.000 1.396) 1.396 8.061 ( 0.000 0.000 -0.153) 0.153 8.061 ( 0.000 0.000 0.153) 0.153 8.063 ( 0.000 0.000 -0.259) 0.259 8.063 ( 0.000 0.000 0.259) 0.259 8.368 ( 0.000 0.000 -0.953) 0.953 8.368 ( 0.000 0.000 0.953) 0.953 8.781 ( 0.000 0.000 -6.229) 6.229 8.781 ( 0.000 0.000 6.229) 6.229 8.857 ( 0.000 0.000 -1.222) 1.222 8.857 ( 0.000 0.000 1.222) 1.222 8.929 ( 0.000 0.000 -6.339) 6.339 8.929 ( 0.000 0.000 6.339) 6.339 9.021 ( 0.000 0.000 -0.129) 0.129 9.021 ( 0.000 0.000 0.129) 0.129 9.092 ( 0.000 0.000 -0.615) 0.615 9.092 ( 0.000 0.000 0.615) 0.615 9.412 ( 0.000 0.000 -4.056) 4.056 9.412 ( 0.000 0.000 4.056) 4.056 9.466 ( 0.000 0.000 -2.128) 2.128 9.466 ( 0.000 0.000 2.128) 2.128 9.691 ( 0.000 0.000 -0.227) 0.227 9.691 ( 0.000 0.000 0.227) 0.227 9.798 ( 0.000 0.000 -1.986) 1.986 9.798 ( 0.000 0.000 1.986) 1.986 10.406 ( 0.000 0.000 -2.421) 2.421 10.406 ( 0.000 0.000 2.421) 2.421 10.944 ( 0.000 0.000 -0.925) 0.925 10.944 ( 0.000 0.000 0.925) 0.925 10.978 ( 0.000 0.000 -1.423) 1.423 10.978 ( 0.000 0.000 1.423) 1.423 10.993 ( 0.000 0.000 -1.095) 1.095 10.993 ( 0.000 0.000 1.095) 1.095 11.122 ( 0.000 0.000 -2.528) 2.528 11.122 ( 0.000 0.000 2.528) 2.528 11.201 ( 0.000 0.000 -1.194) 1.194 11.201 ( 0.000 0.000 1.194) 1.194 11.331 ( 0.000 0.000 -0.567) 0.567 11.331 ( 0.000 0.000 0.567) 0.567 11.447 ( 0.000 0.000 -0.031) 0.031 11.447 ( 0.000 0.000 0.031) 0.031 =================== 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 2.414 9.765 8.022 0.000 0.000 0.000 3/15552 20.0 0.864 5.305 4.598 0.000 0.000 0.000 3/15552 30.0 0.532 3.714 3.230 0.000 0.000 0.000 3/15552 40.0 0.390 2.866 2.491 0.000 0.000 0.000 3/15552 50.0 0.310 2.350 2.043 0.000 0.000 0.000 3/15552 60.0 0.259 2.009 1.748 0.000 0.000 0.000 3/15552 70.0 0.223 1.768 1.540 0.000 0.000 0.000 3/15552 80.0 0.197 1.586 1.385 0.000 0.000 0.000 3/15552 90.0 0.177 1.442 1.263 0.000 0.000 0.000 3/15552 100.0 0.161 1.325 1.163 0.000 0.000 0.000 3/15552 110.0 0.149 1.227 1.080 0.000 0.000 0.000 3/15552 120.0 0.138 1.144 1.008 0.000 0.000 0.000 3/15552 130.0 0.129 1.071 0.946 0.000 0.000 0.000 3/15552 140.0 0.121 1.007 0.892 0.000 0.000 0.000 3/15552 150.0 0.115 0.951 0.843 0.000 0.000 0.000 3/15552 160.0 0.109 0.901 0.800 0.000 0.000 0.000 3/15552 170.0 0.104 0.856 0.761 0.000 0.000 0.000 3/15552 180.0 0.099 0.815 0.726 0.000 0.000 0.000 3/15552 190.0 0.095 0.778 0.694 0.000 0.000 0.000 3/15552 200.0 0.091 0.744 0.664 0.000 0.000 0.000 3/15552 210.0 0.087 0.713 0.637 0.000 0.000 0.000 3/15552 220.0 0.084 0.685 0.612 0.000 0.000 0.000 3/15552 230.0 0.081 0.658 0.589 0.000 0.000 0.000 3/15552 240.0 0.078 0.634 0.568 0.000 0.000 0.000 3/15552 250.0 0.076 0.611 0.548 0.000 0.000 0.000 3/15552 260.0 0.073 0.590 0.529 0.000 0.000 0.000 3/15552 270.0 0.071 0.570 0.512 0.000 0.000 0.000 3/15552 280.0 0.069 0.552 0.496 0.000 0.000 0.000 3/15552 290.0 0.067 0.535 0.480 0.000 0.000 0.000 3/15552 300.0 0.065 0.519 0.466 0.000 0.000 0.000 3/15552 310.0 0.063 0.503 0.452 0.000 0.000 0.000 3/15552 320.0 0.062 0.489 0.440 0.000 0.000 0.000 3/15552 330.0 0.060 0.475 0.428 0.000 0.000 0.000 3/15552 340.0 0.058 0.462 0.416 0.000 0.000 0.000 3/15552 350.0 0.057 0.450 0.405 0.000 0.000 0.000 3/15552 360.0 0.056 0.439 0.395 0.000 0.000 0.000 3/15552 370.0 0.054 0.428 0.385 0.000 0.000 0.000 3/15552 380.0 0.053 0.417 0.376 0.000 0.000 0.000 3/15552 390.0 0.052 0.407 0.367 0.000 0.000 0.000 3/15552 400.0 0.051 0.398 0.359 0.000 0.000 0.000 3/15552 410.0 0.050 0.389 0.351 0.000 0.000 0.000 3/15552 420.0 0.049 0.380 0.343 0.000 0.000 0.000 3/15552 430.0 0.048 0.372 0.336 0.000 0.000 0.000 3/15552 440.0 0.047 0.364 0.329 0.000 0.000 0.000 3/15552 450.0 0.046 0.356 0.322 0.000 0.000 0.000 3/15552 460.0 0.045 0.349 0.315 0.000 0.000 0.000 3/15552 470.0 0.044 0.342 0.309 0.000 0.000 0.000 3/15552 480.0 0.043 0.335 0.303 0.000 0.000 0.000 3/15552 490.0 0.043 0.329 0.297 0.000 0.000 0.000 3/15552 500.0 0.042 0.323 0.292 0.000 0.000 0.000 3/15552 510.0 0.041 0.317 0.287 0.000 0.000 0.000 3/15552 520.0 0.040 0.311 0.281 0.000 0.000 0.000 3/15552 530.0 0.040 0.305 0.276 0.000 0.000 0.000 3/15552 540.0 0.039 0.300 0.272 0.000 0.000 0.000 3/15552 550.0 0.038 0.295 0.267 0.000 0.000 0.000 3/15552 560.0 0.038 0.290 0.263 0.000 0.000 0.000 3/15552 570.0 0.037 0.285 0.258 0.000 0.000 0.000 3/15552 580.0 0.037 0.280 0.254 0.000 0.000 0.000 3/15552 590.0 0.036 0.276 0.250 0.000 0.000 0.000 3/15552 600.0 0.036 0.272 0.246 0.000 0.000 0.000 3/15552 610.0 0.035 0.267 0.242 0.000 0.000 0.000 3/15552 620.0 0.035 0.263 0.239 0.000 0.000 0.000 3/15552 630.0 0.034 0.259 0.235 0.000 0.000 0.000 3/15552 640.0 0.034 0.255 0.231 0.000 0.000 0.000 3/15552 650.0 0.033 0.252 0.228 0.000 0.000 0.000 3/15552 660.0 0.033 0.248 0.225 0.000 0.000 0.000 3/15552 670.0 0.032 0.244 0.222 0.000 0.000 0.000 3/15552 680.0 0.032 0.241 0.219 0.000 0.000 0.000 3/15552 690.0 0.031 0.238 0.216 0.000 0.000 0.000 3/15552 700.0 0.031 0.234 0.213 0.000 0.000 0.000 3/15552 710.0 0.031 0.231 0.210 0.000 0.000 0.000 3/15552 720.0 0.030 0.228 0.207 0.000 0.000 0.000 3/15552 730.0 0.030 0.225 0.204 0.000 0.000 0.000 3/15552 740.0 0.030 0.222 0.202 0.000 0.000 0.000 3/15552 750.0 0.029 0.219 0.199 0.000 0.000 0.000 3/15552 760.0 0.029 0.217 0.197 0.000 0.000 0.000 3/15552 770.0 0.028 0.214 0.194 0.000 0.000 0.000 3/15552 780.0 0.028 0.211 0.192 0.000 0.000 0.000 3/15552 790.0 0.028 0.209 0.190 0.000 0.000 0.000 3/15552 800.0 0.028 0.206 0.187 0.000 0.000 0.000 3/15552 810.0 0.027 0.204 0.185 0.000 0.000 0.000 3/15552 820.0 0.027 0.201 0.183 0.000 0.000 0.000 3/15552 830.0 0.027 0.199 0.181 0.000 0.000 0.000 3/15552 840.0 0.026 0.197 0.179 0.000 0.000 0.000 3/15552 850.0 0.026 0.195 0.177 0.000 0.000 0.000 3/15552 860.0 0.026 0.192 0.175 0.000 0.000 0.000 3/15552 870.0 0.025 0.190 0.173 0.000 0.000 0.000 3/15552 880.0 0.025 0.188 0.171 0.000 0.000 0.000 3/15552 890.0 0.025 0.186 0.169 0.000 0.000 0.000 3/15552 900.0 0.025 0.184 0.167 0.000 0.000 0.000 3/15552 910.0 0.024 0.182 0.166 0.000 0.000 0.000 3/15552 920.0 0.024 0.180 0.164 0.000 0.000 0.000 3/15552 930.0 0.024 0.178 0.162 0.000 0.000 0.000 3/15552 940.0 0.024 0.177 0.161 0.000 0.000 0.000 3/15552 950.0 0.024 0.175 0.159 0.000 0.000 0.000 3/15552 960.0 0.023 0.173 0.157 0.000 0.000 0.000 3/15552 970.0 0.023 0.171 0.156 0.000 0.000 0.000 3/15552 980.0 0.023 0.170 0.154 0.000 0.000 0.000 3/15552 990.0 0.023 0.168 0.153 0.000 0.000 0.000 3/15552 1000.0 0.022 0.166 0.151 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m664.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:28:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|