----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:27:03]------------------------- 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 2 1] 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 9.920457665000001 -3.311580320000000 0.000000000000000 b 9.920457665000001 3.311580320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.969577330000000 Atomic positions (fractional): *1 Na 0.58079533089599 0.58079533089599 0.00000000000000 22.990 2 Na 0.91920466910401 0.91920466910401 0.50000000000000 22.990 3 Na 0.41920466910401 0.41920466910401 0.00000000000000 22.990 4 Na 0.08079533089599 0.08079533089599 0.50000000000000 22.990 *5 Na 0.74452052676442 0.74452052676442 0.00000000000000 22.990 6 Na 0.75547947323558 0.75547947323558 0.50000000000000 22.990 7 Na 0.25547947323558 0.25547947323558 0.00000000000000 22.990 8 Na 0.24452052676442 0.24452052676442 0.50000000000000 22.990 *9 P 0.62244351317885 0.06158005202217 0.10408263205239 30.974 10 P 0.06158005202217 0.62244351317885 0.89591736794761 30.974 11 P 0.87755648682115 0.43841994797783 0.60408263205239 30.974 12 P 0.56158005202217 0.12244351317885 0.60408263205239 30.974 13 P 0.37755648682115 0.93841994797783 0.89591736794761 30.974 14 P 0.93841994797783 0.37755648682115 0.10408263205239 30.974 15 P 0.12244351317885 0.56158005202217 0.39591736794761 30.974 *16 P 0.29680775955572 0.70319224044428 0.59299721971993 30.974 17 P 0.79680775955572 0.20319224044428 0.90700278028007 30.974 18 P 0.20319224044428 0.79680775955572 0.09299721971993 30.974 19 P 0.43841994797783 0.87755648682115 0.39591736794761 30.974 20 P 0.70319224044428 0.29680775955572 0.40700278028007 30.974 *21 K 0.39709558212756 0.93703844969244 0.67671795016092 39.098 *22 K 0.76161428114053 0.23838571885947 0.68027753804060 39.098 23 K 0.26161428114053 0.73838571885947 0.81972246195940 39.098 24 K 0.73838571885947 0.26161428114053 0.18027753804060 39.098 25 K 0.56296155030756 0.10290441787244 0.82328204983908 39.098 26 K 0.93703844969244 0.39709558212756 0.32328204983907 39.098 27 K 0.10290441787244 0.56296155030756 0.17671795016093 39.098 28 K 0.43703844969244 0.89709558212756 0.17671795016093 39.098 29 K 0.60290441787244 0.06296155030756 0.32328204983907 39.098 30 K 0.06296155030756 0.60290441787244 0.67671795016092 39.098 31 K 0.89709558212756 0.43703844969244 0.82328204983908 39.098 32 K 0.23838571885947 0.76161428114053 0.31972246195940 39.098 *33 Sn 0.41166987324781 0.41166987324781 0.50000000000000 118.710 34 Sn 0.08833012675219 0.08833012675219 0.00000000000000 118.710 35 Sn 0.58833012675219 0.58833012675219 0.50000000000000 118.710 36 Sn 0.91166987324781 0.91166987324781 0.00000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 19.840915330000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.623160639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.969577330000000 Atomic positions (fractional): *1 Na 0.08079533089599 0.50000000000000 0.00000000000000 22.990 > 1 2 Na 0.41920466910401 0.50000000000000 0.50000000000000 22.990 > 2 3 Na 0.41920466910401 0.00000000000000 0.00000000000000 22.990 > 3 4 Na 0.08079533089599 0.00000000000000 0.50000000000000 22.990 > 4 *5 Na 0.24452052676442 0.50000000000000 0.00000000000000 22.990 > 5 6 Na 0.25547947323558 0.50000000000000 0.50000000000000 22.990 > 6 7 Na 0.25547947323558 0.00000000000000 0.00000000000000 22.990 > 7 8 Na 0.24452052676442 0.00000000000000 0.50000000000000 22.990 > 8 9 Na 0.58079533089599 0.00000000000000 0.00000000000000 22.990 > 1 10 Na 0.91920466910401 0.00000000000000 0.50000000000000 22.990 > 2 11 Na 0.91920466910401 0.50000000000000 0.00000000000000 22.990 > 3 12 Na 0.58079533089599 0.50000000000000 0.50000000000000 22.990 > 4 13 Na 0.74452052676442 0.00000000000000 0.00000000000000 22.990 > 5 14 Na 0.75547947323558 0.00000000000000 0.50000000000000 22.990 > 6 15 Na 0.75547947323558 0.50000000000000 0.00000000000000 22.990 > 7 16 Na 0.74452052676442 0.50000000000000 0.50000000000000 22.990 > 8 *17 P 0.34201178260051 0.71956826942166 0.10408263205239 30.974 > 9 18 P 0.34201178260051 0.28043173057834 0.89591736794761 30.974 > 10 19 P 0.15798821739949 0.28043173057834 0.60408263205239 30.974 > 11 20 P 0.34201178260051 0.78043173057834 0.60408263205239 30.974 > 12 21 P 0.15798821739949 0.78043173057834 0.89591736794761 30.974 > 13 22 P 0.15798821739949 0.21956826942166 0.10408263205239 30.974 > 14 23 P 0.34201178260051 0.21956826942166 0.39591736794761 30.974 > 15 *24 P 0.00000000000000 0.70319224044428 0.59299721971993 30.974 > 16 25 P 0.00000000000000 0.20319224044428 0.90700278028007 30.974 > 17 26 P 0.00000000000000 0.79680775955572 0.09299721971993 30.974 > 18 27 P 0.15798821739949 0.71956826942166 0.39591736794761 30.974 > 19 28 P 0.00000000000000 0.29680775955572 0.40700278028007 30.974 > 20 29 P 0.84201178260051 0.21956826942166 0.10408263205239 30.974 > 9 30 P 0.84201178260051 0.78043173057834 0.89591736794761 30.974 > 10 31 P 0.65798821739949 0.78043173057834 0.60408263205239 30.974 > 11 32 P 0.84201178260051 0.28043173057834 0.60408263205239 30.974 > 12 33 P 0.65798821739949 0.28043173057834 0.89591736794761 30.974 > 13 34 P 0.65798821739949 0.71956826942166 0.10408263205239 30.974 > 14 35 P 0.84201178260051 0.71956826942166 0.39591736794761 30.974 > 15 36 P 0.50000000000000 0.20319224044428 0.59299721971993 30.974 > 16 37 P 0.50000000000000 0.70319224044428 0.90700278028007 30.974 > 17 38 P 0.50000000000000 0.29680775955572 0.09299721971993 30.974 > 18 39 P 0.65798821739949 0.21956826942166 0.39591736794761 30.974 > 19 40 P 0.50000000000000 0.79680775955572 0.40700278028007 30.974 > 20 *41 K 0.16706701591000 0.76997143378244 0.67671795016092 39.098 > 21 *42 K 0.00000000000000 0.23838571885947 0.68027753804060 39.098 > 22 43 K 0.00000000000000 0.73838571885947 0.81972246195940 39.098 > 23 44 K 0.00000000000000 0.26161428114053 0.18027753804060 39.098 > 24 45 K 0.33293298409000 0.76997143378244 0.82328204983908 39.098 > 25 46 K 0.16706701591000 0.23002856621756 0.32328204983907 39.098 > 26 47 K 0.33293298409000 0.23002856621756 0.17671795016093 39.098 > 27 48 K 0.16706701591000 0.73002856621756 0.17671795016093 39.098 > 28 49 K 0.33293298409000 0.73002856621756 0.32328204983907 39.098 > 29 50 K 0.33293298409000 0.26997143378244 0.67671795016092 39.098 > 30 51 K 0.16706701591000 0.26997143378244 0.82328204983908 39.098 > 31 52 K 0.00000000000000 0.76161428114053 0.31972246195940 39.098 > 32 53 K 0.66706701591000 0.26997143378244 0.67671795016092 39.098 > 21 54 K 0.50000000000000 0.73838571885947 0.68027753804060 39.098 > 22 55 K 0.50000000000000 0.23838571885947 0.81972246195940 39.098 > 23 56 K 0.50000000000000 0.76161428114053 0.18027753804060 39.098 > 24 57 K 0.83293298409000 0.26997143378244 0.82328204983908 39.098 > 25 58 K 0.66706701591000 0.73002856621756 0.32328204983907 39.098 > 26 59 K 0.83293298409000 0.73002856621756 0.17671795016093 39.098 > 27 60 K 0.66706701591000 0.23002856621756 0.17671795016093 39.098 > 28 61 K 0.83293298409000 0.23002856621756 0.32328204983907 39.098 > 29 62 K 0.83293298409000 0.76997143378244 0.67671795016092 39.098 > 30 63 K 0.66706701591000 0.76997143378244 0.82328204983908 39.098 > 31 64 K 0.50000000000000 0.26161428114053 0.31972246195940 39.098 > 32 *65 Sn 0.41166987324781 0.00000000000000 0.50000000000000 118.710 > 33 66 Sn 0.08833012675219 0.00000000000000 0.00000000000000 118.710 > 34 67 Sn 0.08833012675219 0.50000000000000 0.50000000000000 118.710 > 35 68 Sn 0.41166987324781 0.50000000000000 0.00000000000000 118.710 > 36 69 Sn 0.91166987324781 0.50000000000000 0.50000000000000 118.710 > 33 70 Sn 0.58833012675219 0.50000000000000 0.00000000000000 118.710 > 34 71 Sn 0.58833012675219 0.00000000000000 0.50000000000000 118.710 > 35 72 Sn 0.91166987324781 0.00000000000000 0.00000000000000 118.710 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.840915330000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.246321279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.969577330000000 Atomic positions (fractional): *1 Na 0.08079533089599 0.25000000000000 0.00000000000000 22.990 > 1 2 Na 0.08079533089599 0.75000000000000 0.00000000000000 22.990 > 1 3 Na 0.41920466910401 0.25000000000000 0.50000000000000 22.990 > 2 4 Na 0.41920466910401 0.75000000000000 0.50000000000000 22.990 > 2 5 Na 0.41920466910401 0.00000000000000 0.00000000000000 22.990 > 3 6 Na 0.41920466910401 0.50000000000000 0.00000000000000 22.990 > 3 7 Na 0.08079533089599 0.00000000000000 0.50000000000000 22.990 > 4 8 Na 0.08079533089599 0.50000000000000 0.50000000000000 22.990 > 4 *9 Na 0.24452052676442 0.25000000000000 0.00000000000000 22.990 > 5 10 Na 0.24452052676442 0.75000000000000 0.00000000000000 22.990 > 5 11 Na 0.25547947323558 0.25000000000000 0.50000000000000 22.990 > 6 12 Na 0.25547947323558 0.75000000000000 0.50000000000000 22.990 > 6 13 Na 0.25547947323558 0.00000000000000 0.00000000000000 22.990 > 7 14 Na 0.25547947323558 0.50000000000000 0.00000000000000 22.990 > 7 15 Na 0.24452052676442 0.00000000000000 0.50000000000000 22.990 > 8 16 Na 0.24452052676442 0.50000000000000 0.50000000000000 22.990 > 8 17 Na 0.58079533089599 0.00000000000000 0.00000000000000 22.990 > 1 18 Na 0.58079533089599 0.50000000000000 0.00000000000000 22.990 > 1 19 Na 0.91920466910401 0.00000000000000 0.50000000000000 22.990 > 2 20 Na 0.91920466910401 0.50000000000000 0.50000000000000 22.990 > 2 21 Na 0.91920466910401 0.25000000000000 0.00000000000000 22.990 > 3 22 Na 0.91920466910401 0.75000000000000 0.00000000000000 22.990 > 3 23 Na 0.58079533089599 0.25000000000000 0.50000000000000 22.990 > 4 24 Na 0.58079533089599 0.75000000000000 0.50000000000000 22.990 > 4 25 Na 0.74452052676442 0.00000000000000 0.00000000000000 22.990 > 5 26 Na 0.74452052676442 0.50000000000000 0.00000000000000 22.990 > 5 27 Na 0.75547947323558 0.00000000000000 0.50000000000000 22.990 > 6 28 Na 0.75547947323558 0.50000000000000 0.50000000000000 22.990 > 6 29 Na 0.75547947323558 0.25000000000000 0.00000000000000 22.990 > 7 30 Na 0.75547947323558 0.75000000000000 0.00000000000000 22.990 > 7 31 Na 0.74452052676442 0.25000000000000 0.50000000000000 22.990 > 8 32 Na 0.74452052676442 0.75000000000000 0.50000000000000 22.990 > 8 *33 P 0.34201178260051 0.35978413471083 0.10408263205239 30.974 > 9 34 P 0.34201178260051 0.85978413471083 0.10408263205239 30.974 > 9 35 P 0.34201178260051 0.14021586528917 0.89591736794761 30.974 > 10 36 P 0.34201178260051 0.64021586528917 0.89591736794761 30.974 > 10 37 P 0.15798821739949 0.14021586528917 0.60408263205239 30.974 > 11 38 P 0.15798821739949 0.64021586528917 0.60408263205239 30.974 > 11 39 P 0.34201178260051 0.39021586528917 0.60408263205239 30.974 > 12 40 P 0.34201178260051 0.89021586528917 0.60408263205239 30.974 > 12 41 P 0.15798821739949 0.39021586528917 0.89591736794761 30.974 > 13 42 P 0.15798821739949 0.89021586528917 0.89591736794761 30.974 > 13 43 P 0.15798821739949 0.10978413471083 0.10408263205239 30.974 > 14 44 P 0.15798821739949 0.60978413471083 0.10408263205239 30.974 > 14 45 P 0.34201178260051 0.10978413471083 0.39591736794761 30.974 > 15 46 P 0.34201178260051 0.60978413471083 0.39591736794761 30.974 > 15 *47 P 0.00000000000000 0.35159612022214 0.59299721971993 30.974 > 16 48 P 0.00000000000000 0.85159612022214 0.59299721971993 30.974 > 16 49 P 0.00000000000000 0.10159612022214 0.90700278028007 30.974 > 17 50 P 0.00000000000000 0.60159612022214 0.90700278028007 30.974 > 17 51 P 0.00000000000000 0.39840387977786 0.09299721971993 30.974 > 18 52 P 0.00000000000000 0.89840387977786 0.09299721971993 30.974 > 18 53 P 0.15798821739949 0.35978413471083 0.39591736794761 30.974 > 19 54 P 0.15798821739949 0.85978413471083 0.39591736794761 30.974 > 19 55 P 0.00000000000000 0.14840387977786 0.40700278028007 30.974 > 20 56 P 0.00000000000000 0.64840387977786 0.40700278028007 30.974 > 20 57 P 0.84201178260051 0.10978413471083 0.10408263205239 30.974 > 9 58 P 0.84201178260051 0.60978413471083 0.10408263205239 30.974 > 9 59 P 0.84201178260051 0.39021586528917 0.89591736794761 30.974 > 10 60 P 0.84201178260051 0.89021586528917 0.89591736794761 30.974 > 10 61 P 0.65798821739949 0.39021586528917 0.60408263205239 30.974 > 11 62 P 0.65798821739949 0.89021586528917 0.60408263205239 30.974 > 11 63 P 0.84201178260051 0.14021586528917 0.60408263205239 30.974 > 12 64 P 0.84201178260051 0.64021586528917 0.60408263205239 30.974 > 12 65 P 0.65798821739949 0.14021586528917 0.89591736794761 30.974 > 13 66 P 0.65798821739949 0.64021586528917 0.89591736794761 30.974 > 13 67 P 0.65798821739949 0.35978413471083 0.10408263205239 30.974 > 14 68 P 0.65798821739949 0.85978413471083 0.10408263205239 30.974 > 14 69 P 0.84201178260051 0.35978413471083 0.39591736794761 30.974 > 15 70 P 0.84201178260051 0.85978413471083 0.39591736794761 30.974 > 15 71 P 0.50000000000000 0.10159612022214 0.59299721971993 30.974 > 16 72 P 0.50000000000000 0.60159612022214 0.59299721971993 30.974 > 16 73 P 0.50000000000000 0.35159612022214 0.90700278028007 30.974 > 17 74 P 0.50000000000000 0.85159612022214 0.90700278028007 30.974 > 17 75 P 0.50000000000000 0.14840387977786 0.09299721971993 30.974 > 18 76 P 0.50000000000000 0.64840387977786 0.09299721971993 30.974 > 18 77 P 0.65798821739949 0.10978413471083 0.39591736794761 30.974 > 19 78 P 0.65798821739949 0.60978413471083 0.39591736794761 30.974 > 19 79 P 0.50000000000000 0.39840387977786 0.40700278028007 30.974 > 20 80 P 0.50000000000000 0.89840387977786 0.40700278028007 30.974 > 20 *81 K 0.16706701591000 0.38498571689122 0.67671795016092 39.098 > 21 82 K 0.16706701591000 0.88498571689122 0.67671795016092 39.098 > 21 *83 K 0.00000000000000 0.11919285942973 0.68027753804060 39.098 > 22 84 K 0.00000000000000 0.61919285942973 0.68027753804060 39.098 > 22 85 K 0.00000000000000 0.36919285942973 0.81972246195940 39.098 > 23 86 K 0.00000000000000 0.86919285942973 0.81972246195940 39.098 > 23 87 K 0.00000000000000 0.13080714057027 0.18027753804060 39.098 > 24 88 K 0.00000000000000 0.63080714057027 0.18027753804060 39.098 > 24 89 K 0.33293298409000 0.38498571689122 0.82328204983908 39.098 > 25 90 K 0.33293298409000 0.88498571689122 0.82328204983908 39.098 > 25 91 K 0.16706701591000 0.11501428310878 0.32328204983907 39.098 > 26 92 K 0.16706701591000 0.61501428310878 0.32328204983907 39.098 > 26 93 K 0.33293298409000 0.11501428310878 0.17671795016093 39.098 > 27 94 K 0.33293298409000 0.61501428310878 0.17671795016093 39.098 > 27 95 K 0.16706701591000 0.36501428310878 0.17671795016093 39.098 > 28 96 K 0.16706701591000 0.86501428310878 0.17671795016093 39.098 > 28 97 K 0.33293298409000 0.36501428310878 0.32328204983907 39.098 > 29 98 K 0.33293298409000 0.86501428310878 0.32328204983907 39.098 > 29 99 K 0.33293298409000 0.13498571689122 0.67671795016092 39.098 > 30 100 K 0.33293298409000 0.63498571689122 0.67671795016092 39.098 > 30 101 K 0.16706701591000 0.13498571689122 0.82328204983908 39.098 > 31 102 K 0.16706701591000 0.63498571689122 0.82328204983908 39.098 > 31 103 K 0.00000000000000 0.38080714057027 0.31972246195940 39.098 > 32 104 K 0.00000000000000 0.88080714057027 0.31972246195940 39.098 > 32 105 K 0.66706701591000 0.13498571689122 0.67671795016092 39.098 > 21 106 K 0.66706701591000 0.63498571689122 0.67671795016092 39.098 > 21 107 K 0.50000000000000 0.36919285942973 0.68027753804060 39.098 > 22 108 K 0.50000000000000 0.86919285942973 0.68027753804060 39.098 > 22 109 K 0.50000000000000 0.11919285942973 0.81972246195940 39.098 > 23 110 K 0.50000000000000 0.61919285942973 0.81972246195940 39.098 > 23 111 K 0.50000000000000 0.38080714057027 0.18027753804060 39.098 > 24 112 K 0.50000000000000 0.88080714057027 0.18027753804060 39.098 > 24 113 K 0.83293298409000 0.13498571689122 0.82328204983908 39.098 > 25 114 K 0.83293298409000 0.63498571689122 0.82328204983908 39.098 > 25 115 K 0.66706701591000 0.36501428310878 0.32328204983907 39.098 > 26 116 K 0.66706701591000 0.86501428310878 0.32328204983907 39.098 > 26 117 K 0.83293298409000 0.36501428310878 0.17671795016093 39.098 > 27 118 K 0.83293298409000 0.86501428310878 0.17671795016093 39.098 > 27 119 K 0.66706701591000 0.11501428310878 0.17671795016093 39.098 > 28 120 K 0.66706701591000 0.61501428310878 0.17671795016093 39.098 > 28 121 K 0.83293298409000 0.11501428310878 0.32328204983907 39.098 > 29 122 K 0.83293298409000 0.61501428310878 0.32328204983907 39.098 > 29 123 K 0.83293298409000 0.38498571689122 0.67671795016092 39.098 > 30 124 K 0.83293298409000 0.88498571689122 0.67671795016092 39.098 > 30 125 K 0.66706701591000 0.38498571689122 0.82328204983908 39.098 > 31 126 K 0.66706701591000 0.88498571689122 0.82328204983908 39.098 > 31 127 K 0.50000000000000 0.13080714057027 0.31972246195940 39.098 > 32 128 K 0.50000000000000 0.63080714057027 0.31972246195940 39.098 > 32 *129 Sn 0.41166987324781 0.00000000000000 0.50000000000000 118.710 > 33 130 Sn 0.41166987324781 0.50000000000000 0.50000000000000 118.710 > 33 131 Sn 0.08833012675219 0.00000000000000 0.00000000000000 118.710 > 34 132 Sn 0.08833012675219 0.50000000000000 0.00000000000000 118.710 > 34 133 Sn 0.08833012675219 0.25000000000000 0.50000000000000 118.710 > 35 134 Sn 0.08833012675219 0.75000000000000 0.50000000000000 118.710 > 35 135 Sn 0.41166987324781 0.25000000000000 0.00000000000000 118.710 > 36 136 Sn 0.41166987324781 0.75000000000000 0.00000000000000 118.710 > 36 137 Sn 0.91166987324781 0.25000000000000 0.50000000000000 118.710 > 33 138 Sn 0.91166987324781 0.75000000000000 0.50000000000000 118.710 > 33 139 Sn 0.58833012675219 0.25000000000000 0.00000000000000 118.710 > 34 140 Sn 0.58833012675219 0.75000000000000 0.00000000000000 118.710 > 34 141 Sn 0.58833012675219 0.00000000000000 0.50000000000000 118.710 > 35 142 Sn 0.58833012675219 0.50000000000000 0.50000000000000 118.710 > 35 143 Sn 0.91166987324781 0.00000000000000 0.00000000000000 118.710 > 36 144 Sn 0.91166987324781 0.50000000000000 0.00000000000000 118.710 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4745585 0.0000000 0.0000000 0.0000000 7.2691580 0.0000000 0.0000000 0.0000000 6.1748048 -------------------------- Born effective charges -------------------------- 1 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 -0.0343489 0.0000000 -0.1314986 0.3012403 2 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 0.0343489 0.0000000 0.1314986 0.3012403 3 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 -0.0343489 0.0000000 -0.1314986 0.3012403 4 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 0.0343489 0.0000000 0.1314986 0.3012403 5 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 -0.2992291 0.0000000 -0.0005160 0.3539134 6 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 0.2992291 0.0000000 0.0005160 0.3539134 7 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 -0.2992291 0.0000000 -0.0005160 0.3539134 8 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 0.2992291 0.0000000 0.0005160 0.3539134 9 P -2.6496936 0.3856556 0.6241389 0.2743043 -2.5464261 -0.3610000 0.4407878 -0.5099783 -2.1695864 10 P -2.6496936 -0.3856556 -0.6241389 -0.2743043 -2.5464261 -0.3610000 -0.4407878 -0.5099783 -2.1695864 11 P -2.6496936 0.3856556 -0.6241389 0.2743043 -2.5464261 0.3610000 -0.4407878 0.5099783 -2.1695864 12 P -2.6496936 -0.3856556 0.6241389 -0.2743043 -2.5464261 0.3610000 0.4407878 0.5099783 -2.1695864 13 P -2.6496936 0.3856556 0.6241389 0.2743043 -2.5464261 -0.3610000 0.4407878 -0.5099783 -2.1695864 14 P -2.6496936 -0.3856556 -0.6241389 -0.2743043 -2.5464261 -0.3610000 -0.4407878 -0.5099783 -2.1695864 15 P -2.6496936 0.3856556 -0.6241389 0.2743043 -2.5464261 0.3610000 -0.4407878 0.5099783 -2.1695864 16 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 -0.5809483 0.0000000 -0.3651283 -1.6789247 17 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 0.5809483 0.0000000 0.3651283 -1.6789247 18 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 0.5809483 0.0000000 0.3651283 -1.6789247 19 P -2.6496936 -0.3856556 0.6241389 -0.2743043 -2.5464261 0.3610000 0.4407878 0.5099783 -2.1695864 20 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 -0.5809483 0.0000000 -0.3651283 -1.6789247 21 K 1.2264364 -0.0012294 -0.0122567 0.2475865 1.0719847 0.1891355 0.0261848 0.0116927 1.3798772 22 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 -0.1989048 0.0000000 -0.0968059 1.3759268 23 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 0.1989048 0.0000000 0.0968059 1.3759268 24 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 0.1989048 0.0000000 0.0968059 1.3759268 25 K 1.2264364 0.0012294 -0.0122567 -0.2475865 1.0719847 -0.1891355 0.0261848 -0.0116927 1.3798772 26 K 1.2264364 0.0012294 0.0122567 -0.2475865 1.0719847 0.1891355 -0.0261848 0.0116927 1.3798772 27 K 1.2264364 -0.0012294 0.0122567 0.2475865 1.0719847 -0.1891355 -0.0261848 -0.0116927 1.3798772 28 K 1.2264364 0.0012294 -0.0122567 -0.2475865 1.0719847 -0.1891355 0.0261848 -0.0116927 1.3798772 29 K 1.2264364 -0.0012294 -0.0122567 0.2475865 1.0719847 0.1891355 0.0261848 0.0116927 1.3798772 30 K 1.2264364 0.0012294 0.0122567 -0.2475865 1.0719847 0.1891355 -0.0261848 0.0116927 1.3798772 31 K 1.2264364 -0.0012294 0.0122567 0.2475865 1.0719847 -0.1891355 -0.0261848 -0.0116927 1.3798772 32 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 -0.1989048 0.0000000 -0.0968059 1.3759268 33 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 -0.6111086 0.0000000 -0.8054030 1.2272627 34 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 0.6111086 0.0000000 0.8054030 1.2272627 35 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 -0.6111086 0.0000000 -0.8054030 1.2272627 36 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 0.6111086 0.0000000 0.8054030 1.2272627 ---------------------------------------------------------------------------- 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: 26748/26748 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3112 Number of blocks in projector: 3112 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: 716 Use submatrix version of eigh solver. (1) Block: 500 / 716 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 716 / 716 (1) 202 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 247 eigenvectors found. (2) Block: 500 / 580 (2) 246 eigenvectors found. (2) Block: 580 / 580 (2) 76 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 576 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: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 246 eigenvectors found. (2) Block: 500 / 580 (2) 246 eigenvectors found. (2) Block: 580 / 580 (2) 76 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 576 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: 412 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 412 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 412 Use standard eigh solver. Tree of FC basis block matrices: - (3112, 3069), data: False |-- (412, 405), data: True |-- (412, 405), data: True |-- (412, 405), data: True |-- (580, 576), data: False |-- (580, 576), data: False |-- (580, 8), data: (580, 12) @ (12, 8) |-- (80, 76), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (580, 576), data: False |-- (580, 576), data: False |-- (580, 7), data: (580, 11) @ (11, 7) |-- (80, 76), data: True |-- (250, 246), data: True |-- (250, 247), data: True |-- (716, 702), data: False |-- (716, 14), data: (716, 28) @ (28, 14) |-- (216, 202), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.484 Solver_block: 200 / 560 - Time: 1.082 Solver_block: 300 / 560 - Time: 1.130 Solver_block: 400 / 560 - Time: 2.031 Solver_block: 500 / 560 - Time: 1.776 Solver_block: 560 / 560 - Time: 0.754 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.716 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 26748/26748 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3112 Number of blocks in projector: 3112 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: 716 Use submatrix version of eigh solver. (1) Block: 500 / 716 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 716 / 716 (1) 202 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 247 eigenvectors found. (2) Block: 500 / 580 (2) 246 eigenvectors found. (2) Block: 580 / 580 (2) 76 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 576 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: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 246 eigenvectors found. (2) Block: 500 / 580 (2) 246 eigenvectors found. (2) Block: 580 / 580 (2) 76 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 576 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: 412 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 412 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 412 Use standard eigh solver. Tree of FC basis block matrices: - (3112, 3069), data: False |-- (412, 405), data: True |-- (412, 405), data: True |-- (412, 405), data: True |-- (580, 576), data: False |-- (580, 576), data: False |-- (580, 8), data: (580, 12) @ (12, 8) |-- (80, 76), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (580, 576), data: False |-- (580, 576), data: False |-- (580, 7), data: (580, 11) @ (11, 7) |-- (80, 76), data: True |-- (250, 246), data: True |-- (250, 247), data: True |-- (716, 702), data: False |-- (716, 14), data: (716, 28) @ (28, 14) |-- (216, 202), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:27:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:27:57]------------------------- 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 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.920457665000001 -3.311580320000000 0.000000000000000 b 9.920457665000001 3.311580320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.969577330000000 Atomic positions (fractional): 1 Na 0.58079533089599 0.58079533089599 0.00000000000000 22.990 2 Na 0.91920466910401 0.91920466910401 0.50000000000000 22.990 3 Na 0.41920466910401 0.41920466910401 0.00000000000000 22.990 4 Na 0.08079533089599 0.08079533089599 0.50000000000000 22.990 5 Na 0.74452052676442 0.74452052676442 0.00000000000000 22.990 6 Na 0.75547947323558 0.75547947323558 0.50000000000000 22.990 7 Na 0.25547947323558 0.25547947323558 0.00000000000000 22.990 8 Na 0.24452052676442 0.24452052676442 0.50000000000000 22.990 9 P 0.62244351317885 0.06158005202217 0.10408263205239 30.974 10 P 0.06158005202217 0.62244351317885 0.89591736794761 30.974 11 P 0.87755648682115 0.43841994797783 0.60408263205239 30.974 12 P 0.56158005202217 0.12244351317885 0.60408263205239 30.974 13 P 0.37755648682115 0.93841994797783 0.89591736794761 30.974 14 P 0.93841994797783 0.37755648682115 0.10408263205239 30.974 15 P 0.12244351317885 0.56158005202217 0.39591736794761 30.974 16 P 0.29680775955572 0.70319224044428 0.59299721971993 30.974 17 P 0.79680775955572 0.20319224044428 0.90700278028007 30.974 18 P 0.20319224044428 0.79680775955572 0.09299721971993 30.974 19 P 0.43841994797783 0.87755648682115 0.39591736794761 30.974 20 P 0.70319224044428 0.29680775955572 0.40700278028007 30.974 21 K 0.39709558212756 0.93703844969244 0.67671795016092 39.098 22 K 0.76161428114053 0.23838571885947 0.68027753804060 39.098 23 K 0.26161428114053 0.73838571885947 0.81972246195940 39.098 24 K 0.73838571885947 0.26161428114053 0.18027753804060 39.098 25 K 0.56296155030756 0.10290441787244 0.82328204983908 39.098 26 K 0.93703844969244 0.39709558212756 0.32328204983907 39.098 27 K 0.10290441787244 0.56296155030756 0.17671795016093 39.098 28 K 0.43703844969244 0.89709558212756 0.17671795016093 39.098 29 K 0.60290441787244 0.06296155030756 0.32328204983907 39.098 30 K 0.06296155030756 0.60290441787244 0.67671795016092 39.098 31 K 0.89709558212756 0.43703844969244 0.82328204983908 39.098 32 K 0.23838571885947 0.76161428114053 0.31972246195940 39.098 33 Sn 0.41166987324781 0.41166987324781 0.50000000000000 118.710 34 Sn 0.08833012675219 0.08833012675219 0.00000000000000 118.710 35 Sn 0.58833012675219 0.58833012675219 0.50000000000000 118.710 36 Sn 0.91166987324781 0.91166987324781 0.00000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.840915330000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.246321279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.969577330000000 Atomic positions (fractional): 1 Na 0.08079533089599 0.25000000000000 0.00000000000000 22.990 > 1 2 Na 0.08079533089599 0.75000000000000 0.00000000000000 22.990 > 1 3 Na 0.41920466910401 0.25000000000000 0.50000000000000 22.990 > 3 4 Na 0.41920466910401 0.75000000000000 0.50000000000000 22.990 > 3 5 Na 0.41920466910401 0.00000000000000 0.00000000000000 22.990 > 5 6 Na 0.41920466910401 0.50000000000000 0.00000000000000 22.990 > 5 7 Na 0.08079533089599 0.00000000000000 0.50000000000000 22.990 > 7 8 Na 0.08079533089599 0.50000000000000 0.50000000000000 22.990 > 7 9 Na 0.24452052676442 0.25000000000000 0.00000000000000 22.990 > 9 10 Na 0.24452052676442 0.75000000000000 0.00000000000000 22.990 > 9 11 Na 0.25547947323558 0.25000000000000 0.50000000000000 22.990 > 11 12 Na 0.25547947323558 0.75000000000000 0.50000000000000 22.990 > 11 13 Na 0.25547947323558 0.00000000000000 0.00000000000000 22.990 > 13 14 Na 0.25547947323558 0.50000000000000 0.00000000000000 22.990 > 13 15 Na 0.24452052676442 0.00000000000000 0.50000000000000 22.990 > 15 16 Na 0.24452052676442 0.50000000000000 0.50000000000000 22.990 > 15 17 Na 0.58079533089599 0.00000000000000 0.00000000000000 22.990 > 1 18 Na 0.58079533089599 0.50000000000000 0.00000000000000 22.990 > 1 19 Na 0.91920466910401 0.00000000000000 0.50000000000000 22.990 > 3 20 Na 0.91920466910401 0.50000000000000 0.50000000000000 22.990 > 3 21 Na 0.91920466910401 0.25000000000000 0.00000000000000 22.990 > 5 22 Na 0.91920466910401 0.75000000000000 0.00000000000000 22.990 > 5 23 Na 0.58079533089599 0.25000000000000 0.50000000000000 22.990 > 7 24 Na 0.58079533089599 0.75000000000000 0.50000000000000 22.990 > 7 25 Na 0.74452052676442 0.00000000000000 0.00000000000000 22.990 > 9 26 Na 0.74452052676442 0.50000000000000 0.00000000000000 22.990 > 9 27 Na 0.75547947323558 0.00000000000000 0.50000000000000 22.990 > 11 28 Na 0.75547947323558 0.50000000000000 0.50000000000000 22.990 > 11 29 Na 0.75547947323558 0.25000000000000 0.00000000000000 22.990 > 13 30 Na 0.75547947323558 0.75000000000000 0.00000000000000 22.990 > 13 31 Na 0.74452052676442 0.25000000000000 0.50000000000000 22.990 > 15 32 Na 0.74452052676442 0.75000000000000 0.50000000000000 22.990 > 15 33 P 0.34201178260051 0.35978413471083 0.10408263205239 30.974 > 33 34 P 0.34201178260051 0.85978413471083 0.10408263205239 30.974 > 33 35 P 0.34201178260051 0.14021586528917 0.89591736794761 30.974 > 35 36 P 0.34201178260051 0.64021586528917 0.89591736794761 30.974 > 35 37 P 0.15798821739949 0.14021586528917 0.60408263205239 30.974 > 37 38 P 0.15798821739949 0.64021586528917 0.60408263205239 30.974 > 37 39 P 0.34201178260051 0.39021586528917 0.60408263205239 30.974 > 39 40 P 0.34201178260051 0.89021586528917 0.60408263205239 30.974 > 39 41 P 0.15798821739949 0.39021586528917 0.89591736794761 30.974 > 41 42 P 0.15798821739949 0.89021586528917 0.89591736794761 30.974 > 41 43 P 0.15798821739949 0.10978413471083 0.10408263205239 30.974 > 43 44 P 0.15798821739949 0.60978413471083 0.10408263205239 30.974 > 43 45 P 0.34201178260051 0.10978413471083 0.39591736794761 30.974 > 45 46 P 0.34201178260051 0.60978413471083 0.39591736794761 30.974 > 45 47 P 0.00000000000000 0.35159612022214 0.59299721971993 30.974 > 47 48 P 0.00000000000000 0.85159612022214 0.59299721971993 30.974 > 47 49 P 0.00000000000000 0.10159612022214 0.90700278028007 30.974 > 49 50 P 0.00000000000000 0.60159612022214 0.90700278028007 30.974 > 49 51 P 0.00000000000000 0.39840387977786 0.09299721971993 30.974 > 51 52 P 0.00000000000000 0.89840387977786 0.09299721971993 30.974 > 51 53 P 0.15798821739949 0.35978413471083 0.39591736794761 30.974 > 53 54 P 0.15798821739949 0.85978413471083 0.39591736794761 30.974 > 53 55 P 0.00000000000000 0.14840387977786 0.40700278028007 30.974 > 55 56 P 0.00000000000000 0.64840387977786 0.40700278028007 30.974 > 55 57 P 0.84201178260051 0.10978413471083 0.10408263205239 30.974 > 33 58 P 0.84201178260051 0.60978413471083 0.10408263205239 30.974 > 33 59 P 0.84201178260051 0.39021586528917 0.89591736794761 30.974 > 35 60 P 0.84201178260051 0.89021586528917 0.89591736794761 30.974 > 35 61 P 0.65798821739949 0.39021586528917 0.60408263205239 30.974 > 37 62 P 0.65798821739949 0.89021586528917 0.60408263205239 30.974 > 37 63 P 0.84201178260051 0.14021586528917 0.60408263205239 30.974 > 39 64 P 0.84201178260051 0.64021586528917 0.60408263205239 30.974 > 39 65 P 0.65798821739949 0.14021586528917 0.89591736794761 30.974 > 41 66 P 0.65798821739949 0.64021586528917 0.89591736794761 30.974 > 41 67 P 0.65798821739949 0.35978413471083 0.10408263205239 30.974 > 43 68 P 0.65798821739949 0.85978413471083 0.10408263205239 30.974 > 43 69 P 0.84201178260051 0.35978413471083 0.39591736794761 30.974 > 45 70 P 0.84201178260051 0.85978413471083 0.39591736794761 30.974 > 45 71 P 0.50000000000000 0.10159612022214 0.59299721971993 30.974 > 47 72 P 0.50000000000000 0.60159612022214 0.59299721971993 30.974 > 47 73 P 0.50000000000000 0.35159612022214 0.90700278028007 30.974 > 49 74 P 0.50000000000000 0.85159612022214 0.90700278028007 30.974 > 49 75 P 0.50000000000000 0.14840387977786 0.09299721971993 30.974 > 51 76 P 0.50000000000000 0.64840387977786 0.09299721971993 30.974 > 51 77 P 0.65798821739949 0.10978413471083 0.39591736794761 30.974 > 53 78 P 0.65798821739949 0.60978413471083 0.39591736794761 30.974 > 53 79 P 0.50000000000000 0.39840387977786 0.40700278028007 30.974 > 55 80 P 0.50000000000000 0.89840387977786 0.40700278028007 30.974 > 55 81 K 0.16706701591000 0.38498571689122 0.67671795016092 39.098 > 81 82 K 0.16706701591000 0.88498571689122 0.67671795016092 39.098 > 81 83 K 0.00000000000000 0.11919285942973 0.68027753804060 39.098 > 83 84 K 0.00000000000000 0.61919285942973 0.68027753804060 39.098 > 83 85 K 0.00000000000000 0.36919285942973 0.81972246195940 39.098 > 85 86 K 0.00000000000000 0.86919285942973 0.81972246195940 39.098 > 85 87 K 0.00000000000000 0.13080714057027 0.18027753804060 39.098 > 87 88 K 0.00000000000000 0.63080714057027 0.18027753804060 39.098 > 87 89 K 0.33293298409000 0.38498571689122 0.82328204983908 39.098 > 89 90 K 0.33293298409000 0.88498571689122 0.82328204983908 39.098 > 89 91 K 0.16706701591000 0.11501428310878 0.32328204983907 39.098 > 91 92 K 0.16706701591000 0.61501428310878 0.32328204983907 39.098 > 91 93 K 0.33293298409000 0.11501428310878 0.17671795016093 39.098 > 93 94 K 0.33293298409000 0.61501428310878 0.17671795016093 39.098 > 93 95 K 0.16706701591000 0.36501428310878 0.17671795016093 39.098 > 95 96 K 0.16706701591000 0.86501428310878 0.17671795016093 39.098 > 95 97 K 0.33293298409000 0.36501428310878 0.32328204983907 39.098 > 97 98 K 0.33293298409000 0.86501428310878 0.32328204983907 39.098 > 97 99 K 0.33293298409000 0.13498571689122 0.67671795016092 39.098 > 99 100 K 0.33293298409000 0.63498571689122 0.67671795016092 39.098 > 99 101 K 0.16706701591000 0.13498571689122 0.82328204983908 39.098 > 101 102 K 0.16706701591000 0.63498571689122 0.82328204983908 39.098 > 101 103 K 0.00000000000000 0.38080714057027 0.31972246195940 39.098 > 103 104 K 0.00000000000000 0.88080714057027 0.31972246195940 39.098 > 103 105 K 0.66706701591000 0.13498571689122 0.67671795016092 39.098 > 81 106 K 0.66706701591000 0.63498571689122 0.67671795016092 39.098 > 81 107 K 0.50000000000000 0.36919285942973 0.68027753804060 39.098 > 83 108 K 0.50000000000000 0.86919285942973 0.68027753804060 39.098 > 83 109 K 0.50000000000000 0.11919285942973 0.81972246195940 39.098 > 85 110 K 0.50000000000000 0.61919285942973 0.81972246195940 39.098 > 85 111 K 0.50000000000000 0.38080714057027 0.18027753804060 39.098 > 87 112 K 0.50000000000000 0.88080714057027 0.18027753804060 39.098 > 87 113 K 0.83293298409000 0.13498571689122 0.82328204983908 39.098 > 89 114 K 0.83293298409000 0.63498571689122 0.82328204983908 39.098 > 89 115 K 0.66706701591000 0.36501428310878 0.32328204983907 39.098 > 91 116 K 0.66706701591000 0.86501428310878 0.32328204983907 39.098 > 91 117 K 0.83293298409000 0.36501428310878 0.17671795016093 39.098 > 93 118 K 0.83293298409000 0.86501428310878 0.17671795016093 39.098 > 93 119 K 0.66706701591000 0.11501428310878 0.17671795016093 39.098 > 95 120 K 0.66706701591000 0.61501428310878 0.17671795016093 39.098 > 95 121 K 0.83293298409000 0.11501428310878 0.32328204983907 39.098 > 97 122 K 0.83293298409000 0.61501428310878 0.32328204983907 39.098 > 97 123 K 0.83293298409000 0.38498571689122 0.67671795016092 39.098 > 99 124 K 0.83293298409000 0.88498571689122 0.67671795016092 39.098 > 99 125 K 0.66706701591000 0.38498571689122 0.82328204983908 39.098 > 101 126 K 0.66706701591000 0.88498571689122 0.82328204983908 39.098 > 101 127 K 0.50000000000000 0.13080714057027 0.31972246195940 39.098 > 103 128 K 0.50000000000000 0.63080714057027 0.31972246195940 39.098 > 103 129 Sn 0.41166987324781 0.00000000000000 0.50000000000000 118.710 > 129 130 Sn 0.41166987324781 0.50000000000000 0.50000000000000 118.710 > 129 131 Sn 0.08833012675219 0.00000000000000 0.00000000000000 118.710 > 131 132 Sn 0.08833012675219 0.50000000000000 0.00000000000000 118.710 > 131 133 Sn 0.08833012675219 0.25000000000000 0.50000000000000 118.710 > 133 134 Sn 0.08833012675219 0.75000000000000 0.50000000000000 118.710 > 133 135 Sn 0.41166987324781 0.25000000000000 0.00000000000000 118.710 > 135 136 Sn 0.41166987324781 0.75000000000000 0.00000000000000 118.710 > 135 137 Sn 0.91166987324781 0.25000000000000 0.50000000000000 118.710 > 129 138 Sn 0.91166987324781 0.75000000000000 0.50000000000000 118.710 > 129 139 Sn 0.58833012675219 0.25000000000000 0.00000000000000 118.710 > 131 140 Sn 0.58833012675219 0.75000000000000 0.00000000000000 118.710 > 131 141 Sn 0.58833012675219 0.00000000000000 0.50000000000000 118.710 > 133 142 Sn 0.58833012675219 0.50000000000000 0.50000000000000 118.710 > 133 143 Sn 0.91166987324781 0.00000000000000 0.00000000000000 118.710 > 135 144 Sn 0.91166987324781 0.50000000000000 0.00000000000000 118.710 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4745585 0.0000000 0.0000000 0.0000000 7.2691580 0.0000000 0.0000000 0.0000000 6.1748048 -------------------------- Born effective charges -------------------------- 1 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 -0.0343489 0.0000000 -0.1314986 0.3012403 2 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 0.0343489 0.0000000 0.1314986 0.3012403 3 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 -0.0343489 0.0000000 -0.1314986 0.3012403 4 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 0.0343489 0.0000000 0.1314986 0.3012403 5 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 -0.2992291 0.0000000 -0.0005160 0.3539134 6 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 0.2992291 0.0000000 0.0005160 0.3539134 7 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 -0.2992291 0.0000000 -0.0005160 0.3539134 8 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 0.2992291 0.0000000 0.0005160 0.3539134 9 P -2.6496936 0.3856556 0.6241389 0.2743043 -2.5464261 -0.3610000 0.4407878 -0.5099783 -2.1695864 10 P -2.6496936 -0.3856556 -0.6241389 -0.2743043 -2.5464261 -0.3610000 -0.4407878 -0.5099783 -2.1695864 11 P -2.6496936 0.3856556 -0.6241389 0.2743043 -2.5464261 0.3610000 -0.4407878 0.5099783 -2.1695864 12 P -2.6496936 -0.3856556 0.6241389 -0.2743043 -2.5464261 0.3610000 0.4407878 0.5099783 -2.1695864 13 P -2.6496936 0.3856556 0.6241389 0.2743043 -2.5464261 -0.3610000 0.4407878 -0.5099783 -2.1695864 14 P -2.6496936 -0.3856556 -0.6241389 -0.2743043 -2.5464261 -0.3610000 -0.4407878 -0.5099783 -2.1695864 15 P -2.6496936 0.3856556 -0.6241389 0.2743043 -2.5464261 0.3610000 -0.4407878 0.5099783 -2.1695864 16 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 -0.5809483 0.0000000 -0.3651283 -1.6789247 17 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 0.5809483 0.0000000 0.3651283 -1.6789247 18 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 0.5809483 0.0000000 0.3651283 -1.6789247 19 P -2.6496936 -0.3856556 0.6241389 -0.2743043 -2.5464261 0.3610000 0.4407878 0.5099783 -2.1695864 20 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 -0.5809483 0.0000000 -0.3651283 -1.6789247 21 K 1.2264364 -0.0012294 -0.0122567 0.2475865 1.0719847 0.1891355 0.0261848 0.0116927 1.3798772 22 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 -0.1989048 0.0000000 -0.0968059 1.3759268 23 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 0.1989048 0.0000000 0.0968059 1.3759268 24 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 0.1989048 0.0000000 0.0968059 1.3759268 25 K 1.2264364 0.0012294 -0.0122567 -0.2475865 1.0719847 -0.1891355 0.0261848 -0.0116927 1.3798772 26 K 1.2264364 0.0012294 0.0122567 -0.2475865 1.0719847 0.1891355 -0.0261848 0.0116927 1.3798772 27 K 1.2264364 -0.0012294 0.0122567 0.2475865 1.0719847 -0.1891355 -0.0261848 -0.0116927 1.3798772 28 K 1.2264364 0.0012294 -0.0122567 -0.2475865 1.0719847 -0.1891355 0.0261848 -0.0116927 1.3798772 29 K 1.2264364 -0.0012294 -0.0122567 0.2475865 1.0719847 0.1891355 0.0261848 0.0116927 1.3798772 30 K 1.2264364 0.0012294 0.0122567 -0.2475865 1.0719847 0.1891355 -0.0261848 0.0116927 1.3798772 31 K 1.2264364 -0.0012294 0.0122567 0.2475865 1.0719847 -0.1891355 -0.0261848 -0.0116927 1.3798772 32 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 -0.1989048 0.0000000 -0.0968059 1.3759268 33 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 -0.6111086 0.0000000 -0.8054030 1.2272627 34 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 0.6111086 0.0000000 0.8054030 1.2272627 35 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 -0.6111086 0.0000000 -0.8054030 1.2272627 36 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 0.6111086 0.0000000 0.8054030 1.2272627 ---------------------------------------------------------------------------- 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[ 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 47, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 83, 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[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 02:28:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:28:44]------------------------- 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 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.920457665000001 -3.311580320000000 0.000000000000000 b 9.920457665000001 3.311580320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.969577330000000 Atomic positions (fractional): 1 Na 0.58079533089599 0.58079533089599 0.00000000000000 22.990 2 Na 0.91920466910401 0.91920466910401 0.50000000000000 22.990 3 Na 0.41920466910401 0.41920466910401 0.00000000000000 22.990 4 Na 0.08079533089599 0.08079533089599 0.50000000000000 22.990 5 Na 0.74452052676442 0.74452052676442 0.00000000000000 22.990 6 Na 0.75547947323558 0.75547947323558 0.50000000000000 22.990 7 Na 0.25547947323558 0.25547947323558 0.00000000000000 22.990 8 Na 0.24452052676442 0.24452052676442 0.50000000000000 22.990 9 P 0.62244351317885 0.06158005202217 0.10408263205239 30.974 10 P 0.06158005202217 0.62244351317885 0.89591736794761 30.974 11 P 0.87755648682115 0.43841994797783 0.60408263205239 30.974 12 P 0.56158005202217 0.12244351317885 0.60408263205239 30.974 13 P 0.37755648682115 0.93841994797783 0.89591736794761 30.974 14 P 0.93841994797783 0.37755648682115 0.10408263205239 30.974 15 P 0.12244351317885 0.56158005202217 0.39591736794761 30.974 16 P 0.29680775955572 0.70319224044428 0.59299721971993 30.974 17 P 0.79680775955572 0.20319224044428 0.90700278028007 30.974 18 P 0.20319224044428 0.79680775955572 0.09299721971993 30.974 19 P 0.43841994797783 0.87755648682115 0.39591736794761 30.974 20 P 0.70319224044428 0.29680775955572 0.40700278028007 30.974 21 K 0.39709558212756 0.93703844969244 0.67671795016092 39.098 22 K 0.76161428114053 0.23838571885947 0.68027753804060 39.098 23 K 0.26161428114053 0.73838571885947 0.81972246195940 39.098 24 K 0.73838571885947 0.26161428114053 0.18027753804060 39.098 25 K 0.56296155030756 0.10290441787244 0.82328204983908 39.098 26 K 0.93703844969244 0.39709558212756 0.32328204983907 39.098 27 K 0.10290441787244 0.56296155030756 0.17671795016093 39.098 28 K 0.43703844969244 0.89709558212756 0.17671795016093 39.098 29 K 0.60290441787244 0.06296155030756 0.32328204983907 39.098 30 K 0.06296155030756 0.60290441787244 0.67671795016092 39.098 31 K 0.89709558212756 0.43703844969244 0.82328204983908 39.098 32 K 0.23838571885947 0.76161428114053 0.31972246195940 39.098 33 Sn 0.41166987324781 0.41166987324781 0.50000000000000 118.710 34 Sn 0.08833012675219 0.08833012675219 0.00000000000000 118.710 35 Sn 0.58833012675219 0.58833012675219 0.50000000000000 118.710 36 Sn 0.91166987324781 0.91166987324781 0.00000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.840915330000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.246321279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.969577330000000 Atomic positions (fractional): 1 Na 0.08079533089599 0.25000000000000 0.00000000000000 22.990 > 1 2 Na 0.08079533089599 0.75000000000000 0.00000000000000 22.990 > 1 3 Na 0.41920466910401 0.25000000000000 0.50000000000000 22.990 > 3 4 Na 0.41920466910401 0.75000000000000 0.50000000000000 22.990 > 3 5 Na 0.41920466910401 0.00000000000000 0.00000000000000 22.990 > 5 6 Na 0.41920466910401 0.50000000000000 0.00000000000000 22.990 > 5 7 Na 0.08079533089599 0.00000000000000 0.50000000000000 22.990 > 7 8 Na 0.08079533089599 0.50000000000000 0.50000000000000 22.990 > 7 9 Na 0.24452052676442 0.25000000000000 0.00000000000000 22.990 > 9 10 Na 0.24452052676442 0.75000000000000 0.00000000000000 22.990 > 9 11 Na 0.25547947323558 0.25000000000000 0.50000000000000 22.990 > 11 12 Na 0.25547947323558 0.75000000000000 0.50000000000000 22.990 > 11 13 Na 0.25547947323558 0.00000000000000 0.00000000000000 22.990 > 13 14 Na 0.25547947323558 0.50000000000000 0.00000000000000 22.990 > 13 15 Na 0.24452052676442 0.00000000000000 0.50000000000000 22.990 > 15 16 Na 0.24452052676442 0.50000000000000 0.50000000000000 22.990 > 15 17 Na 0.58079533089599 0.00000000000000 0.00000000000000 22.990 > 1 18 Na 0.58079533089599 0.50000000000000 0.00000000000000 22.990 > 1 19 Na 0.91920466910401 0.00000000000000 0.50000000000000 22.990 > 3 20 Na 0.91920466910401 0.50000000000000 0.50000000000000 22.990 > 3 21 Na 0.91920466910401 0.25000000000000 0.00000000000000 22.990 > 5 22 Na 0.91920466910401 0.75000000000000 0.00000000000000 22.990 > 5 23 Na 0.58079533089599 0.25000000000000 0.50000000000000 22.990 > 7 24 Na 0.58079533089599 0.75000000000000 0.50000000000000 22.990 > 7 25 Na 0.74452052676442 0.00000000000000 0.00000000000000 22.990 > 9 26 Na 0.74452052676442 0.50000000000000 0.00000000000000 22.990 > 9 27 Na 0.75547947323558 0.00000000000000 0.50000000000000 22.990 > 11 28 Na 0.75547947323558 0.50000000000000 0.50000000000000 22.990 > 11 29 Na 0.75547947323558 0.25000000000000 0.00000000000000 22.990 > 13 30 Na 0.75547947323558 0.75000000000000 0.00000000000000 22.990 > 13 31 Na 0.74452052676442 0.25000000000000 0.50000000000000 22.990 > 15 32 Na 0.74452052676442 0.75000000000000 0.50000000000000 22.990 > 15 33 P 0.34201178260051 0.35978413471083 0.10408263205239 30.974 > 33 34 P 0.34201178260051 0.85978413471083 0.10408263205239 30.974 > 33 35 P 0.34201178260051 0.14021586528917 0.89591736794761 30.974 > 35 36 P 0.34201178260051 0.64021586528917 0.89591736794761 30.974 > 35 37 P 0.15798821739949 0.14021586528917 0.60408263205239 30.974 > 37 38 P 0.15798821739949 0.64021586528917 0.60408263205239 30.974 > 37 39 P 0.34201178260051 0.39021586528917 0.60408263205239 30.974 > 39 40 P 0.34201178260051 0.89021586528917 0.60408263205239 30.974 > 39 41 P 0.15798821739949 0.39021586528917 0.89591736794761 30.974 > 41 42 P 0.15798821739949 0.89021586528917 0.89591736794761 30.974 > 41 43 P 0.15798821739949 0.10978413471083 0.10408263205239 30.974 > 43 44 P 0.15798821739949 0.60978413471083 0.10408263205239 30.974 > 43 45 P 0.34201178260051 0.10978413471083 0.39591736794761 30.974 > 45 46 P 0.34201178260051 0.60978413471083 0.39591736794761 30.974 > 45 47 P 0.00000000000000 0.35159612022214 0.59299721971993 30.974 > 47 48 P 0.00000000000000 0.85159612022214 0.59299721971993 30.974 > 47 49 P 0.00000000000000 0.10159612022214 0.90700278028007 30.974 > 49 50 P 0.00000000000000 0.60159612022214 0.90700278028007 30.974 > 49 51 P 0.00000000000000 0.39840387977786 0.09299721971993 30.974 > 51 52 P 0.00000000000000 0.89840387977786 0.09299721971993 30.974 > 51 53 P 0.15798821739949 0.35978413471083 0.39591736794761 30.974 > 53 54 P 0.15798821739949 0.85978413471083 0.39591736794761 30.974 > 53 55 P 0.00000000000000 0.14840387977786 0.40700278028007 30.974 > 55 56 P 0.00000000000000 0.64840387977786 0.40700278028007 30.974 > 55 57 P 0.84201178260051 0.10978413471083 0.10408263205239 30.974 > 33 58 P 0.84201178260051 0.60978413471083 0.10408263205239 30.974 > 33 59 P 0.84201178260051 0.39021586528917 0.89591736794761 30.974 > 35 60 P 0.84201178260051 0.89021586528917 0.89591736794761 30.974 > 35 61 P 0.65798821739949 0.39021586528917 0.60408263205239 30.974 > 37 62 P 0.65798821739949 0.89021586528917 0.60408263205239 30.974 > 37 63 P 0.84201178260051 0.14021586528917 0.60408263205239 30.974 > 39 64 P 0.84201178260051 0.64021586528917 0.60408263205239 30.974 > 39 65 P 0.65798821739949 0.14021586528917 0.89591736794761 30.974 > 41 66 P 0.65798821739949 0.64021586528917 0.89591736794761 30.974 > 41 67 P 0.65798821739949 0.35978413471083 0.10408263205239 30.974 > 43 68 P 0.65798821739949 0.85978413471083 0.10408263205239 30.974 > 43 69 P 0.84201178260051 0.35978413471083 0.39591736794761 30.974 > 45 70 P 0.84201178260051 0.85978413471083 0.39591736794761 30.974 > 45 71 P 0.50000000000000 0.10159612022214 0.59299721971993 30.974 > 47 72 P 0.50000000000000 0.60159612022214 0.59299721971993 30.974 > 47 73 P 0.50000000000000 0.35159612022214 0.90700278028007 30.974 > 49 74 P 0.50000000000000 0.85159612022214 0.90700278028007 30.974 > 49 75 P 0.50000000000000 0.14840387977786 0.09299721971993 30.974 > 51 76 P 0.50000000000000 0.64840387977786 0.09299721971993 30.974 > 51 77 P 0.65798821739949 0.10978413471083 0.39591736794761 30.974 > 53 78 P 0.65798821739949 0.60978413471083 0.39591736794761 30.974 > 53 79 P 0.50000000000000 0.39840387977786 0.40700278028007 30.974 > 55 80 P 0.50000000000000 0.89840387977786 0.40700278028007 30.974 > 55 81 K 0.16706701591000 0.38498571689122 0.67671795016092 39.098 > 81 82 K 0.16706701591000 0.88498571689122 0.67671795016092 39.098 > 81 83 K 0.00000000000000 0.11919285942973 0.68027753804060 39.098 > 83 84 K 0.00000000000000 0.61919285942973 0.68027753804060 39.098 > 83 85 K 0.00000000000000 0.36919285942973 0.81972246195940 39.098 > 85 86 K 0.00000000000000 0.86919285942973 0.81972246195940 39.098 > 85 87 K 0.00000000000000 0.13080714057027 0.18027753804060 39.098 > 87 88 K 0.00000000000000 0.63080714057027 0.18027753804060 39.098 > 87 89 K 0.33293298409000 0.38498571689122 0.82328204983908 39.098 > 89 90 K 0.33293298409000 0.88498571689122 0.82328204983908 39.098 > 89 91 K 0.16706701591000 0.11501428310878 0.32328204983907 39.098 > 91 92 K 0.16706701591000 0.61501428310878 0.32328204983907 39.098 > 91 93 K 0.33293298409000 0.11501428310878 0.17671795016093 39.098 > 93 94 K 0.33293298409000 0.61501428310878 0.17671795016093 39.098 > 93 95 K 0.16706701591000 0.36501428310878 0.17671795016093 39.098 > 95 96 K 0.16706701591000 0.86501428310878 0.17671795016093 39.098 > 95 97 K 0.33293298409000 0.36501428310878 0.32328204983907 39.098 > 97 98 K 0.33293298409000 0.86501428310878 0.32328204983907 39.098 > 97 99 K 0.33293298409000 0.13498571689122 0.67671795016092 39.098 > 99 100 K 0.33293298409000 0.63498571689122 0.67671795016092 39.098 > 99 101 K 0.16706701591000 0.13498571689122 0.82328204983908 39.098 > 101 102 K 0.16706701591000 0.63498571689122 0.82328204983908 39.098 > 101 103 K 0.00000000000000 0.38080714057027 0.31972246195940 39.098 > 103 104 K 0.00000000000000 0.88080714057027 0.31972246195940 39.098 > 103 105 K 0.66706701591000 0.13498571689122 0.67671795016092 39.098 > 81 106 K 0.66706701591000 0.63498571689122 0.67671795016092 39.098 > 81 107 K 0.50000000000000 0.36919285942973 0.68027753804060 39.098 > 83 108 K 0.50000000000000 0.86919285942973 0.68027753804060 39.098 > 83 109 K 0.50000000000000 0.11919285942973 0.81972246195940 39.098 > 85 110 K 0.50000000000000 0.61919285942973 0.81972246195940 39.098 > 85 111 K 0.50000000000000 0.38080714057027 0.18027753804060 39.098 > 87 112 K 0.50000000000000 0.88080714057027 0.18027753804060 39.098 > 87 113 K 0.83293298409000 0.13498571689122 0.82328204983908 39.098 > 89 114 K 0.83293298409000 0.63498571689122 0.82328204983908 39.098 > 89 115 K 0.66706701591000 0.36501428310878 0.32328204983907 39.098 > 91 116 K 0.66706701591000 0.86501428310878 0.32328204983907 39.098 > 91 117 K 0.83293298409000 0.36501428310878 0.17671795016093 39.098 > 93 118 K 0.83293298409000 0.86501428310878 0.17671795016093 39.098 > 93 119 K 0.66706701591000 0.11501428310878 0.17671795016093 39.098 > 95 120 K 0.66706701591000 0.61501428310878 0.17671795016093 39.098 > 95 121 K 0.83293298409000 0.11501428310878 0.32328204983907 39.098 > 97 122 K 0.83293298409000 0.61501428310878 0.32328204983907 39.098 > 97 123 K 0.83293298409000 0.38498571689122 0.67671795016092 39.098 > 99 124 K 0.83293298409000 0.88498571689122 0.67671795016092 39.098 > 99 125 K 0.66706701591000 0.38498571689122 0.82328204983908 39.098 > 101 126 K 0.66706701591000 0.88498571689122 0.82328204983908 39.098 > 101 127 K 0.50000000000000 0.13080714057027 0.31972246195940 39.098 > 103 128 K 0.50000000000000 0.63080714057027 0.31972246195940 39.098 > 103 129 Sn 0.41166987324781 0.00000000000000 0.50000000000000 118.710 > 129 130 Sn 0.41166987324781 0.50000000000000 0.50000000000000 118.710 > 129 131 Sn 0.08833012675219 0.00000000000000 0.00000000000000 118.710 > 131 132 Sn 0.08833012675219 0.50000000000000 0.00000000000000 118.710 > 131 133 Sn 0.08833012675219 0.25000000000000 0.50000000000000 118.710 > 133 134 Sn 0.08833012675219 0.75000000000000 0.50000000000000 118.710 > 133 135 Sn 0.41166987324781 0.25000000000000 0.00000000000000 118.710 > 135 136 Sn 0.41166987324781 0.75000000000000 0.00000000000000 118.710 > 135 137 Sn 0.91166987324781 0.25000000000000 0.50000000000000 118.710 > 129 138 Sn 0.91166987324781 0.75000000000000 0.50000000000000 118.710 > 129 139 Sn 0.58833012675219 0.25000000000000 0.00000000000000 118.710 > 131 140 Sn 0.58833012675219 0.75000000000000 0.00000000000000 118.710 > 131 141 Sn 0.58833012675219 0.00000000000000 0.50000000000000 118.710 > 133 142 Sn 0.58833012675219 0.50000000000000 0.50000000000000 118.710 > 133 143 Sn 0.91166987324781 0.00000000000000 0.00000000000000 118.710 > 135 144 Sn 0.91166987324781 0.50000000000000 0.00000000000000 118.710 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4745585 0.0000000 0.0000000 0.0000000 7.2691580 0.0000000 0.0000000 0.0000000 6.1748048 -------------------------- Born effective charges -------------------------- 1 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 -0.0343489 0.0000000 -0.1314986 0.3012403 2 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 0.0343489 0.0000000 0.1314986 0.3012403 3 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 -0.0343489 0.0000000 -0.1314986 0.3012403 4 Na 0.6369785 0.0000000 0.0000000 0.0000000 1.3732486 0.0343489 0.0000000 0.1314986 0.3012403 5 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 -0.2992291 0.0000000 -0.0005160 0.3539134 6 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 0.2992291 0.0000000 0.0005160 0.3539134 7 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 -0.2992291 0.0000000 -0.0005160 0.3539134 8 Na 1.3739149 0.0000000 0.0000000 0.0000000 0.9287052 0.2992291 0.0000000 0.0005160 0.3539134 9 P -2.6496936 0.3856556 0.6241389 0.2743043 -2.5464261 -0.3610000 0.4407878 -0.5099783 -2.1695864 10 P -2.6496936 -0.3856556 -0.6241389 -0.2743043 -2.5464261 -0.3610000 -0.4407878 -0.5099783 -2.1695864 11 P -2.6496936 0.3856556 -0.6241389 0.2743043 -2.5464261 0.3610000 -0.4407878 0.5099783 -2.1695864 12 P -2.6496936 -0.3856556 0.6241389 -0.2743043 -2.5464261 0.3610000 0.4407878 0.5099783 -2.1695864 13 P -2.6496936 0.3856556 0.6241389 0.2743043 -2.5464261 -0.3610000 0.4407878 -0.5099783 -2.1695864 14 P -2.6496936 -0.3856556 -0.6241389 -0.2743043 -2.5464261 -0.3610000 -0.4407878 -0.5099783 -2.1695864 15 P -2.6496936 0.3856556 -0.6241389 0.2743043 -2.5464261 0.3610000 -0.4407878 0.5099783 -2.1695864 16 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 -0.5809483 0.0000000 -0.3651283 -1.6789247 17 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 0.5809483 0.0000000 0.3651283 -1.6789247 18 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 0.5809483 0.0000000 0.3651283 -1.6789247 19 P -2.6496936 -0.3856556 0.6241389 -0.2743043 -2.5464261 0.3610000 0.4407878 0.5099783 -2.1695864 20 P -3.0126662 0.0000000 0.0000000 0.0000000 -2.1077881 -0.5809483 0.0000000 -0.3651283 -1.6789247 21 K 1.2264364 -0.0012294 -0.0122567 0.2475865 1.0719847 0.1891355 0.0261848 0.0116927 1.3798772 22 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 -0.1989048 0.0000000 -0.0968059 1.3759268 23 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 0.1989048 0.0000000 0.0968059 1.3759268 24 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 0.1989048 0.0000000 0.0968059 1.3759268 25 K 1.2264364 0.0012294 -0.0122567 -0.2475865 1.0719847 -0.1891355 0.0261848 -0.0116927 1.3798772 26 K 1.2264364 0.0012294 0.0122567 -0.2475865 1.0719847 0.1891355 -0.0261848 0.0116927 1.3798772 27 K 1.2264364 -0.0012294 0.0122567 0.2475865 1.0719847 -0.1891355 -0.0261848 -0.0116927 1.3798772 28 K 1.2264364 0.0012294 -0.0122567 -0.2475865 1.0719847 -0.1891355 0.0261848 -0.0116927 1.3798772 29 K 1.2264364 -0.0012294 -0.0122567 0.2475865 1.0719847 0.1891355 0.0261848 0.0116927 1.3798772 30 K 1.2264364 0.0012294 0.0122567 -0.2475865 1.0719847 0.1891355 -0.0261848 0.0116927 1.3798772 31 K 1.2264364 -0.0012294 0.0122567 0.2475865 1.0719847 -0.1891355 -0.0261848 -0.0116927 1.3798772 32 K 0.7421432 0.0000000 0.0000000 0.0000000 1.0804703 -0.1989048 0.0000000 -0.0968059 1.3759268 33 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 -0.6111086 0.0000000 -0.8054030 1.2272627 34 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 0.6111086 0.0000000 0.8054030 1.2272627 35 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 -0.6111086 0.0000000 -0.8054030 1.2272627 36 Sn 3.1061440 0.0000000 0.0000000 0.0000000 1.6742468 0.6111086 0.0000000 0.8054030 1.2272627 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 311, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.097 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.617 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.108 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.267 ( 0.000 0.000 0.000) 0.000 5.370 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 5.810 ( 0.000 0.000 0.000) 0.000 5.822 ( 0.000 0.000 0.000) 0.000 5.952 ( 0.000 0.000 0.000) 0.000 5.959 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 0.000) 0.000 6.156 ( 0.000 0.000 0.000) 0.000 6.340 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 0.000 0.000) 0.000 6.363 ( 0.000 0.000 0.000) 0.000 6.378 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 6.580 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.865 ( 0.000 0.000 0.000) 0.000 6.913 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 7.371 ( 0.000 0.000 0.000) 0.000 7.388 ( 0.000 0.000 0.000) 0.000 7.669 ( 0.000 0.000 0.000) 0.000 7.830 ( 0.000 0.000 0.000) 0.000 7.979 ( 0.000 0.000 0.000) 0.000 7.999 ( 0.000 0.000 0.000) 0.000 8.098 ( 0.000 0.000 0.000) 0.000 8.109 ( 0.000 0.000 0.000) 0.000 8.177 ( 0.000 0.000 0.000) 0.000 8.246 ( 0.000 0.000 0.000) 0.000 8.246 ( 0.000 0.000 0.000) 0.000 8.350 ( 0.000 0.000 0.000) 0.000 8.454 ( 0.000 0.000 0.000) 0.000 8.556 ( 0.000 0.000 0.000) 0.000 8.658 ( 0.000 0.000 0.000) 0.000 9.116 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 6.801 -22.029 0.000) 23.055 0.516 ( 1.469 -26.447 0.000) 26.488 0.790 ( 18.292 -34.291 0.000) 38.865 1.106 ( 3.373 -12.499 0.000) 12.946 1.251 ( 7.884 -13.700 0.000) 15.807 1.502 ( -0.020 -3.442 0.000) 3.443 1.626 ( -1.148 -1.343 0.000) 1.767 1.810 ( -1.099 -0.388 0.000) 1.165 1.819 ( 0.366 1.586 0.000) 1.628 1.858 ( 0.390 5.883 0.000) 5.896 1.859 ( -1.049 -5.064 0.000) 5.172 1.894 ( -0.162 -1.549 0.000) 1.557 2.012 ( -1.330 -0.628 0.000) 1.471 2.065 ( 4.408 2.971 0.000) 5.316 2.068 ( -0.948 0.238 0.000) 0.978 2.207 ( -2.141 0.416 0.000) 2.181 2.249 ( -4.857 -5.275 0.000) 7.170 2.259 ( 4.634 4.864 0.000) 6.718 2.428 ( -5.499 -4.151 0.000) 6.889 2.494 ( -5.944 4.145 0.000) 7.246 2.501 ( -3.183 -4.066 0.000) 5.164 2.553 ( 2.555 4.015 0.000) 4.759 2.567 ( 1.903 0.994 0.000) 2.147 2.607 ( -2.605 -1.029 0.000) 2.801 2.660 ( 3.611 -5.042 0.000) 6.202 2.698 ( -0.537 2.173 0.000) 2.238 2.756 ( 2.939 0.728 0.000) 3.027 2.791 ( 0.264 3.235 0.000) 3.246 2.823 ( 0.939 4.383 0.000) 4.483 2.999 ( -2.283 -3.587 0.000) 4.252 3.043 ( -0.663 6.102 0.000) 6.138 3.073 ( 0.391 0.063 0.000) 0.396 3.093 ( -1.615 -0.191 0.000) 1.626 3.104 ( -1.211 3.500 0.000) 3.703 3.166 ( 0.814 0.355 0.000) 0.888 3.208 ( 2.604 -1.097 0.000) 2.826 3.232 ( 1.545 -1.066 0.000) 1.877 3.247 ( 3.698 -1.054 0.000) 3.845 3.295 ( 0.506 2.838 0.000) 2.883 3.310 ( -2.858 -5.781 0.000) 6.449 3.413 ( -0.960 -1.122 0.000) 1.477 3.438 ( 2.125 1.656 0.000) 2.694 3.571 ( -0.237 3.477 0.000) 3.485 3.648 ( -0.008 3.268 0.000) 3.268 3.687 ( 1.083 2.247 0.000) 2.494 3.726 ( -2.097 0.322 0.000) 2.122 3.751 ( -1.638 -1.555 0.000) 2.259 3.820 ( -0.214 0.083 0.000) 0.229 3.837 ( -1.976 -2.850 0.000) 3.468 3.862 ( -1.122 -3.144 0.000) 3.339 3.980 ( -3.253 -1.863 0.000) 3.748 4.011 ( 0.351 0.919 0.000) 0.984 4.021 ( 0.153 -1.721 0.000) 1.728 4.051 ( 2.216 0.142 0.000) 2.221 4.127 ( 0.349 -1.915 0.000) 1.946 4.141 ( 1.642 0.823 0.000) 1.836 4.231 ( -0.945 2.995 0.000) 3.140 4.365 ( 0.253 1.586 0.000) 1.606 4.531 ( -0.175 4.348 0.000) 4.351 4.568 ( -1.353 -9.191 0.000) 9.290 4.598 ( -0.913 1.703 0.000) 1.932 4.653 ( -3.738 -1.302 0.000) 3.958 4.703 ( 1.984 -5.221 0.000) 5.585 4.759 ( 0.147 -6.112 0.000) 6.114 4.921 ( 0.344 -2.570 0.000) 2.592 4.966 ( -0.278 4.620 0.000) 4.628 4.993 ( -1.674 5.311 0.000) 5.569 5.096 ( -6.151 -0.479 0.000) 6.170 5.178 ( 2.278 -2.733 0.000) 3.558 5.306 ( -4.581 -0.124 0.000) 4.583 5.367 ( -0.043 -0.114 0.000) 0.122 5.465 ( 0.584 4.390 0.000) 4.429 5.644 ( 0.044 1.372 0.000) 1.373 5.741 ( -4.439 2.077 0.000) 4.901 5.753 ( -7.797 -0.109 0.000) 7.798 5.822 ( 4.165 4.024 0.000) 5.792 5.870 ( 9.702 0.893 0.000) 9.743 5.873 ( 4.918 2.499 0.000) 5.516 6.000 ( -0.972 -3.716 0.000) 3.841 6.048 ( -2.453 -4.931 0.000) 5.508 6.176 ( 4.155 -4.470 0.000) 6.103 6.183 ( 3.057 -2.434 0.000) 3.908 6.382 ( -1.545 -2.080 0.000) 2.591 6.403 ( 5.670 -1.966 0.000) 6.001 6.412 ( 1.991 -3.454 0.000) 3.987 6.480 ( 6.395 4.331 0.000) 7.724 6.540 ( 0.161 3.917 0.000) 3.920 6.542 ( 2.750 3.644 0.000) 4.566 6.835 ( -0.522 2.202 0.000) 2.263 6.909 ( -1.711 1.818 0.000) 2.496 6.962 ( -0.962 -4.237 0.000) 4.345 7.350 ( -5.979 1.577 0.000) 6.184 7.350 ( -0.088 1.967 0.000) 1.969 7.385 ( -4.160 1.451 0.000) 4.406 7.650 ( 1.215 2.382 0.000) 2.674 7.850 ( 0.012 -2.124 0.000) 2.124 7.938 ( 5.415 6.800 0.000) 8.692 8.099 ( -0.806 0.683 0.000) 1.057 8.111 ( -0.254 -1.321 0.000) 1.346 8.161 ( -4.763 -2.476 0.000) 5.368 8.243 ( -0.930 -0.080 0.000) 0.933 8.285 ( -0.064 -3.786 0.000) 3.786 8.323 ( 8.549 4.085 0.000) 9.475 8.372 ( 4.899 1.328 0.000) 5.076 8.430 ( 0.405 1.976 0.000) 2.017 8.568 ( 0.508 -0.668 0.000) 0.839 8.657 ( 1.636 0.836 0.000) 1.837 9.207 ( -3.058 4.773 0.000) 5.669 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 9.070 -22.834 0.000) 24.570 1.006 ( 2.354 -23.819 0.000) 23.935 1.399 ( 1.450 -16.018 0.000) 16.083 1.483 ( 12.388 -26.195 0.000) 28.977 1.548 ( 2.379 -7.806 0.000) 8.160 1.631 ( 6.642 -11.288 0.000) 13.097 1.639 ( -2.438 -1.684 0.000) 2.963 1.736 ( 3.218 2.340 0.000) 3.979 1.780 ( 1.219 2.811 0.000) 3.064 1.883 ( -2.151 -4.410 0.000) 4.906 1.911 ( -0.678 -0.056 0.000) 0.680 1.976 ( 0.763 -6.804 0.000) 6.846 2.027 ( -3.293 -2.261 0.000) 3.995 2.047 ( -0.590 -0.505 0.000) 0.777 2.068 ( -1.383 -1.118 0.000) 1.778 2.181 ( 1.960 0.555 0.000) 2.037 2.263 ( 0.704 -2.676 0.000) 2.767 2.334 ( -8.113 -7.315 0.000) 10.924 2.395 ( -7.476 0.599 0.000) 7.500 2.452 ( 1.748 8.973 0.000) 9.142 2.456 ( -2.614 -0.371 0.000) 2.640 2.507 ( -1.892 -0.867 0.000) 2.081 2.571 ( 2.389 2.317 0.000) 3.328 2.615 ( 0.049 -1.599 0.000) 1.599 2.664 ( -2.438 6.878 0.000) 7.297 2.671 ( 1.711 0.038 0.000) 1.711 2.711 ( 1.336 7.662 0.000) 7.778 2.796 ( -1.010 -7.330 0.000) 7.399 2.797 ( 2.535 -0.518 0.000) 2.588 2.880 ( -2.495 9.220 0.000) 9.552 2.966 ( 1.848 6.511 0.000) 6.768 3.005 ( -1.398 4.209 0.000) 4.435 3.079 ( 4.561 2.523 0.000) 5.212 3.085 ( -3.961 -0.412 0.000) 3.982 3.176 ( -4.227 1.488 0.000) 4.481 3.218 ( 1.814 2.981 0.000) 3.490 3.251 ( 4.865 -0.435 0.000) 4.884 3.272 ( 0.671 -4.881 0.000) 4.927 3.288 ( -2.139 -1.278 0.000) 2.492 3.331 ( -1.029 4.087 0.000) 4.214 3.390 ( -1.030 0.085 0.000) 1.033 3.475 ( 1.709 6.227 0.000) 6.457 3.539 ( 3.989 -3.751 0.000) 5.476 3.614 ( -0.218 -1.554 0.000) 1.570 3.651 ( 1.041 2.105 0.000) 2.348 3.719 ( -1.111 -0.160 0.000) 1.123 3.737 ( -2.404 2.073 0.000) 3.174 3.790 ( 1.149 2.619 0.000) 2.860 3.810 ( -1.274 2.232 0.000) 2.570 3.899 ( -1.544 -1.216 0.000) 1.965 3.972 ( -4.311 -2.120 0.000) 4.805 4.012 ( -0.115 1.683 0.000) 1.687 4.038 ( 0.680 -1.446 0.000) 1.598 4.101 ( -1.612 -1.813 0.000) 2.426 4.152 ( -0.400 -1.759 0.000) 1.804 4.173 ( 3.331 -2.712 0.000) 4.296 4.257 ( -2.586 -4.431 0.000) 5.130 4.339 ( 0.660 1.107 0.000) 1.289 4.464 ( 0.280 2.181 0.000) 2.199 4.549 ( -1.354 2.044 0.000) 2.451 4.640 ( -5.447 -0.245 0.000) 5.452 4.709 ( -2.847 -6.622 0.000) 7.208 4.815 ( 6.544 -2.414 0.000) 6.975 4.873 ( 0.048 -2.879 0.000) 2.880 4.893 ( 0.321 0.428 0.000) 0.535 4.944 ( -2.793 -4.426 0.000) 5.233 4.990 ( 2.144 -3.673 0.000) 4.253 5.060 ( -5.446 0.123 0.000) 5.447 5.236 ( 1.013 -2.296 0.000) 2.510 5.250 ( -7.627 1.418 0.000) 7.757 5.387 ( -0.013 -1.998 0.000) 1.998 5.437 ( 4.538 0.440 0.000) 4.559 5.618 ( 1.089 1.315 0.000) 1.708 5.681 ( -1.582 1.905 0.000) 2.477 5.705 ( -6.549 0.502 0.000) 6.568 5.735 ( -1.571 4.155 0.000) 4.442 5.899 ( 9.705 1.349 0.000) 9.798 5.907 ( 9.945 1.543 0.000) 10.064 6.061 ( -3.922 -4.252 0.000) 5.785 6.106 ( -4.533 -3.424 0.000) 5.681 6.290 ( 6.331 -3.546 0.000) 7.257 6.313 ( 7.568 -3.526 0.000) 8.349 6.349 ( -3.256 2.556 0.000) 4.140 6.383 ( -3.395 3.954 0.000) 5.211 6.460 ( 2.027 2.867 0.000) 3.511 6.482 ( 3.281 3.366 0.000) 4.701 6.495 ( 6.020 -1.780 0.000) 6.278 6.521 ( 7.321 -2.131 0.000) 7.625 6.800 ( -1.691 0.264 0.000) 1.711 6.858 ( -3.144 1.669 0.000) 3.560 7.018 ( -1.974 -2.072 0.000) 2.862 7.261 ( -5.637 3.966 0.000) 6.893 7.301 ( 0.222 3.287 0.000) 3.295 7.313 ( 0.057 4.237 0.000) 4.238 7.595 ( 0.342 3.880 0.000) 3.895 7.800 ( 4.886 10.721 0.000) 11.782 7.903 ( -0.239 -3.198 0.000) 3.207 8.078 ( -0.662 1.207 0.000) 1.377 8.140 ( -0.266 -1.838 0.000) 1.857 8.188 ( -2.496 -2.429 0.000) 3.483 8.239 ( -1.910 -0.771 0.000) 2.059 8.305 ( 4.659 2.179 0.000) 5.143 8.364 ( -0.203 0.760 0.000) 0.787 8.373 ( -0.615 -4.403 0.000) 4.445 8.410 ( 1.763 -0.233 0.000) 1.778 8.582 ( 0.945 -0.523 0.000) 1.081 8.641 ( 1.460 2.053 0.000) 2.520 9.068 ( -2.262 7.697 0.000) 8.022 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 10.062 -20.043 0.000) 22.427 1.419 ( 2.997 -17.099 0.000) 17.360 1.626 ( -3.008 -3.188 0.000) 4.384 1.654 ( -1.416 -4.951 0.000) 5.149 1.681 ( 2.002 -10.334 0.000) 10.526 1.723 ( 2.841 2.778 0.000) 3.974 1.773 ( 2.874 -2.918 0.000) 4.096 1.880 ( -1.574 0.965 0.000) 1.846 1.882 ( 4.434 -8.466 0.000) 9.557 1.923 ( -0.230 -6.982 0.000) 6.986 1.965 ( 0.296 -6.395 0.000) 6.401 2.046 ( -4.763 -2.453 0.000) 5.357 2.065 ( 3.810 0.980 0.000) 3.934 2.091 ( -1.780 -5.646 0.000) 5.920 2.099 ( -3.380 -2.447 0.000) 4.173 2.223 ( 2.580 -2.704 0.000) 3.737 2.272 ( 1.585 7.444 0.000) 7.610 2.357 ( -4.893 -2.704 0.000) 5.590 2.371 ( 3.425 -6.230 0.000) 7.109 2.411 ( -1.981 2.301 0.000) 3.036 2.438 ( -5.597 -1.465 0.000) 5.786 2.489 ( -3.465 6.493 0.000) 7.360 2.495 ( -0.458 4.364 0.000) 4.387 2.551 ( 0.285 -3.765 0.000) 3.776 2.569 ( -0.483 6.631 0.000) 6.649 2.667 ( 4.676 -2.082 0.000) 5.119 2.679 ( -3.343 3.847 0.000) 5.096 2.736 ( 1.587 2.276 0.000) 2.774 2.805 ( 0.246 -1.684 0.000) 1.702 2.862 ( 2.082 4.538 0.000) 4.992 2.877 ( -0.051 1.466 0.000) 1.466 2.937 ( 1.234 2.085 0.000) 2.422 3.010 ( 0.822 4.680 0.000) 4.751 3.039 ( -8.478 1.034 0.000) 8.541 3.124 ( -2.230 0.977 0.000) 2.435 3.192 ( 5.052 1.577 0.000) 5.292 3.246 ( -4.453 5.663 0.000) 7.204 3.262 ( -1.539 2.202 0.000) 2.687 3.274 ( 5.926 1.974 0.000) 6.246 3.292 ( -0.818 3.952 0.000) 4.036 3.368 ( -2.167 -3.873 0.000) 4.438 3.396 ( 3.296 3.082 0.000) 4.512 3.589 ( 1.346 2.142 0.000) 2.530 3.600 ( 2.209 -0.987 0.000) 2.419 3.664 ( -2.333 0.156 0.000) 2.338 3.692 ( -2.529 2.146 0.000) 3.317 3.751 ( 0.990 -2.801 0.000) 2.971 3.772 ( 3.469 1.082 0.000) 3.634 3.799 ( -0.678 -3.367 0.000) 3.435 3.905 ( 2.173 -0.385 0.000) 2.207 3.972 ( 1.904 3.059 0.000) 3.603 3.982 ( -5.399 -1.999 0.000) 5.757 4.041 ( -0.316 1.476 0.000) 1.510 4.075 ( -3.101 2.035 0.000) 3.709 4.185 ( -4.761 -3.298 0.000) 5.792 4.227 ( 3.560 0.537 0.000) 3.600 4.321 ( -2.653 -3.986 0.000) 4.788 4.347 ( 1.584 -1.100 0.000) 1.929 4.472 ( 3.633 -1.295 0.000) 3.857 4.531 ( -0.020 -0.516 0.000) 0.517 4.607 ( -3.208 -0.030 0.000) 3.208 4.732 ( -4.605 1.589 0.000) 4.871 4.888 ( 5.464 -1.704 0.000) 5.723 4.892 ( -3.670 -4.192 0.000) 5.571 4.979 ( 1.826 -3.105 0.000) 3.602 5.022 ( -5.191 -1.871 0.000) 5.517 5.057 ( -2.271 -5.017 0.000) 5.508 5.072 ( 4.791 -2.177 0.000) 5.263 5.210 ( -4.593 -1.987 0.000) 5.004 5.270 ( 1.750 0.023 0.000) 1.750 5.433 ( -1.661 -3.094 0.000) 3.512 5.462 ( 3.445 0.153 0.000) 3.448 5.613 ( 1.602 0.398 0.000) 1.651 5.644 ( 1.263 2.595 0.000) 2.886 5.658 ( -4.551 0.246 0.000) 4.557 5.667 ( -2.795 0.909 0.000) 2.939 5.945 ( 9.632 -0.096 0.000) 9.633 5.946 ( 10.150 0.810 0.000) 10.182 6.099 ( -5.842 -2.038 0.000) 6.187 6.099 ( -5.993 1.388 0.000) 6.151 6.225 ( -4.810 2.161 0.000) 5.273 6.232 ( -4.204 4.459 0.000) 6.128 6.379 ( 2.675 4.038 0.000) 4.844 6.381 ( 2.237 3.746 0.000) 4.363 6.466 ( 11.459 -2.316 0.000) 11.690 6.500 ( 11.289 -1.210 0.000) 11.353 6.590 ( -1.031 -5.499 0.000) 5.595 6.616 ( 0.539 -4.186 0.000) 4.221 6.809 ( -1.342 -2.142 0.000) 2.528 6.820 ( -2.406 -0.097 0.000) 2.408 7.018 ( -2.066 0.080 0.000) 2.067 7.137 ( -3.732 5.545 0.000) 6.684 7.232 ( 0.326 3.887 0.000) 3.901 7.239 ( 0.362 3.738 0.000) 3.755 7.525 ( -2.103 2.156 0.000) 3.012 7.624 ( 3.543 9.697 0.000) 10.324 7.956 ( -0.509 -2.531 0.000) 2.582 8.042 ( -0.411 2.143 0.000) 2.182 8.173 ( 0.126 -1.558 0.000) 1.563 8.207 ( -1.666 -0.772 0.000) 1.836 8.255 ( -1.826 -2.081 0.000) 2.768 8.302 ( 3.367 1.182 0.000) 3.568 8.354 ( -0.080 -0.184 0.000) 0.201 8.390 ( 1.034 0.649 0.000) 1.221 8.486 ( -1.941 -4.646 0.000) 5.035 8.597 ( 0.512 3.015 0.000) 3.058 8.622 ( 3.269 -3.166 0.000) 4.551 8.903 ( -2.601 7.888 0.000) 8.306 ======================= Grid point 4 (5/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 0.862 -4.973 0.000) 5.048 1.640 ( -0.862 4.973 0.000) 5.048 1.676 ( -2.132 -0.838 0.000) 2.291 1.676 ( 2.132 0.838 0.000) 2.291 1.772 ( 5.765 -6.827 0.000) 8.936 1.772 ( -5.765 6.827 0.000) 8.936 1.823 ( 2.275 -3.237 0.000) 3.957 1.823 ( -2.275 3.237 0.000) 3.957 1.966 ( -0.045 -3.922 0.000) 3.922 1.966 ( 0.045 3.922 0.000) 3.922 2.041 ( -5.512 -2.475 0.000) 6.042 2.041 ( 5.512 2.475 0.000) 6.042 2.047 ( -1.983 -0.536 0.000) 2.054 2.047 ( 1.983 0.536 0.000) 2.054 2.241 ( -0.741 -7.490 0.000) 7.526 2.241 ( 0.741 7.490 0.000) 7.526 2.276 ( -0.046 -3.057 0.000) 3.058 2.276 ( 0.046 3.057 0.000) 3.058 2.391 ( -0.550 -2.968 0.000) 3.019 2.391 ( 0.550 2.968 0.000) 3.019 2.417 ( -2.032 -3.594 0.000) 4.128 2.417 ( 2.032 3.594 0.000) 4.128 2.473 ( 2.963 -3.363 0.000) 4.482 2.473 ( -2.963 3.363 0.000) 4.482 2.658 ( -0.852 -5.044 0.000) 5.116 2.658 ( 0.852 5.044 0.000) 5.116 2.723 ( -5.401 -7.035 0.000) 8.869 2.723 ( 5.401 7.035 0.000) 8.869 2.772 ( -4.609 1.431 0.000) 4.826 2.772 ( 4.609 -1.431 0.000) 4.826 2.914 ( 1.417 -4.303 0.000) 4.530 2.914 ( -1.417 4.303 0.000) 4.530 2.982 ( -5.817 -0.774 0.000) 5.868 2.982 ( 5.817 0.774 0.000) 5.868 3.117 ( -0.322 -2.410 0.000) 2.431 3.117 ( 0.322 2.410 0.000) 2.431 3.221 ( -3.075 0.900 0.000) 3.204 3.221 ( 3.075 -0.900 0.000) 3.204 3.261 ( -5.639 -2.111 0.000) 6.021 3.261 ( 5.639 2.111 0.000) 6.021 3.389 ( -4.545 -1.325 0.000) 4.734 3.389 ( 4.545 1.325 0.000) 4.734 3.603 ( -3.796 1.369 0.000) 4.035 3.603 ( 3.796 -1.369 0.000) 4.035 3.645 ( -1.631 0.028 0.000) 1.631 3.645 ( 1.631 -0.028 0.000) 1.631 3.766 ( -1.570 -0.920 0.000) 1.820 3.766 ( 1.570 0.920 0.000) 1.820 3.903 ( -0.833 -5.110 0.000) 5.177 3.903 ( 0.833 5.110 0.000) 5.177 3.960 ( -8.895 -0.010 0.000) 8.895 3.960 ( 8.895 0.010 0.000) 8.895 4.023 ( -3.068 0.246 0.000) 3.078 4.023 ( 3.068 -0.246 0.000) 3.078 4.216 ( -4.915 -2.996 0.000) 5.756 4.216 ( 4.915 2.996 0.000) 5.756 4.362 ( -1.407 -1.209 0.000) 1.855 4.362 ( 1.407 1.209 0.000) 1.855 4.522 ( -5.429 0.236 0.000) 5.434 4.522 ( 5.429 -0.236 0.000) 5.434 4.645 ( -6.652 2.561 0.000) 7.128 4.645 ( 6.652 -2.561 0.000) 7.128 4.926 ( -4.523 -1.559 0.000) 4.784 4.926 ( 4.523 1.559 0.000) 4.784 5.016 ( -2.904 -0.502 0.000) 2.948 5.016 ( 2.904 0.502 0.000) 2.948 5.111 ( -4.622 -1.817 0.000) 4.966 5.111 ( 4.622 1.817 0.000) 4.966 5.249 ( -2.236 -3.223 0.000) 3.922 5.249 ( 2.236 3.223 0.000) 3.922 5.467 ( -2.852 -1.659 0.000) 3.299 5.467 ( 2.852 1.659 0.000) 3.299 5.613 ( -0.818 -0.741 0.000) 1.103 5.613 ( 0.818 0.741 0.000) 1.103 5.650 ( 0.064 -0.455 0.000) 0.460 5.650 ( -0.064 0.455 0.000) 0.460 6.009 ( -6.112 1.215 0.000) 6.232 6.009 ( 6.112 -1.215 0.000) 6.232 6.035 ( -6.186 2.223 0.000) 6.574 6.035 ( 6.186 -2.223 0.000) 6.574 6.192 ( -0.327 -0.543 0.000) 0.633 6.192 ( 0.327 0.543 0.000) 0.633 6.342 ( -0.488 0.044 0.000) 0.490 6.342 ( 0.488 -0.044 0.000) 0.490 6.545 ( -1.330 -1.631 0.000) 2.104 6.545 ( 1.330 1.631 0.000) 2.104 6.650 ( -1.039 0.413 0.000) 1.119 6.650 ( 1.039 -0.413 0.000) 1.119 6.836 ( -0.973 0.181 0.000) 0.990 6.836 ( 0.973 -0.181 0.000) 0.990 7.030 ( 0.941 -3.105 0.000) 3.245 7.030 ( -0.941 3.105 0.000) 3.245 7.191 ( -0.008 -0.464 0.000) 0.464 7.191 ( 0.008 0.464 0.000) 0.464 7.516 ( -3.148 -3.502 0.000) 4.709 7.516 ( 3.148 3.502 0.000) 4.709 7.998 ( -0.041 -2.292 0.000) 2.292 7.998 ( 0.041 2.292 0.000) 2.292 8.198 ( 0.758 -0.764 0.000) 1.076 8.198 ( -0.758 0.764 0.000) 1.076 8.286 ( -2.091 -2.211 0.000) 3.043 8.286 ( 2.091 2.211 0.000) 3.043 8.373 ( 0.159 -1.331 0.000) 1.340 8.373 ( -0.159 1.331 0.000) 1.340 8.543 ( -1.142 -3.121 0.000) 3.323 8.543 ( 1.142 3.121 0.000) 3.323 8.744 ( 3.475 -6.766 0.000) 7.606 8.744 ( -3.475 6.766 0.000) 7.606 ======================= Grid point 10 (6/42) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 20.486 -0.000 0.000) 20.486 0.355 ( 27.929 -0.000 0.000) 27.929 0.529 ( 41.353 -0.000 0.000) 41.353 1.069 ( 16.972 -0.000 0.000) 16.972 1.148 ( 9.714 -0.000 0.000) 9.714 1.469 ( -0.069 0.000 0.000) 0.069 1.606 ( -1.540 0.000 0.000) 1.540 1.780 ( -2.229 0.000 0.000) 2.229 1.787 ( -4.844 0.000 0.000) 4.844 1.836 ( 0.391 -0.000 0.000) 0.391 1.867 ( -1.861 0.000 0.000) 1.861 1.935 ( -0.509 0.000 0.000) 0.509 2.018 ( 0.619 -0.000 0.000) 0.619 2.067 ( -1.525 0.000 0.000) 1.525 2.158 ( -6.794 0.000 0.000) 6.794 2.194 ( -1.811 0.000 0.000) 1.811 2.236 ( 1.332 -0.000 0.000) 1.332 2.325 ( -9.250 0.000 0.000) 9.250 2.329 ( -6.331 0.000 0.000) 6.331 2.466 ( 1.882 -0.000 0.000) 1.882 2.505 ( -8.226 0.000 0.000) 8.226 2.543 ( -3.229 0.000 0.000) 3.229 2.591 ( -0.596 0.000 0.000) 0.596 2.609 ( 4.494 -0.000 0.000) 4.494 2.626 ( 0.368 -0.000 0.000) 0.368 2.725 ( 1.275 -0.000 0.000) 1.275 2.794 ( 4.331 -0.000 0.000) 4.331 2.828 ( 0.735 -0.000 0.000) 0.735 2.877 ( 2.487 -0.000 0.000) 2.487 2.910 ( -3.494 0.000 0.000) 3.494 3.069 ( 4.006 -0.000 0.000) 4.006 3.084 ( -2.261 0.000 0.000) 2.261 3.106 ( -2.369 0.000 0.000) 2.369 3.110 ( -2.340 0.000 0.000) 2.340 3.187 ( 0.820 -0.000 0.000) 0.820 3.203 ( 4.593 -0.000 0.000) 4.593 3.205 ( -6.920 0.000 0.000) 6.920 3.250 ( 2.721 -0.000 0.000) 2.721 3.282 ( 9.656 -0.000 0.000) 9.656 3.323 ( 7.290 -0.000 0.000) 7.290 3.382 ( -4.691 0.000 0.000) 4.691 3.500 ( 1.390 -0.000 0.000) 1.390 3.596 ( -0.285 0.000 0.000) 0.285 3.689 ( 1.904 -0.000 0.000) 1.904 3.709 ( -1.326 0.000 0.000) 1.326 3.716 ( -3.891 0.000 0.000) 3.891 3.741 ( -0.547 0.000 0.000) 0.547 3.755 ( -5.156 0.000 0.000) 5.156 3.771 ( -2.016 0.000 0.000) 2.016 3.862 ( 2.344 -0.000 0.000) 2.344 3.898 ( -5.025 0.000 0.000) 5.025 4.004 ( 2.392 -0.000 0.000) 2.392 4.007 ( 0.970 -0.000 0.000) 0.970 4.086 ( 3.652 -0.000 0.000) 3.652 4.097 ( 0.242 -0.000 0.000) 0.242 4.167 ( 2.580 -0.000 0.000) 2.580 4.351 ( -1.090 0.000 0.000) 1.090 4.380 ( -0.477 0.000 0.000) 0.477 4.389 ( 1.185 -0.000 0.000) 1.185 4.597 ( -0.994 0.000 0.000) 0.994 4.607 ( -2.245 0.000 0.000) 2.245 4.616 ( -3.972 0.000 0.000) 3.972 4.638 ( -1.365 0.000 0.000) 1.365 4.673 ( -0.193 0.000 0.000) 0.193 4.893 ( -0.317 0.000 0.000) 0.317 5.012 ( -8.746 0.000 0.000) 8.746 5.028 ( -3.663 0.000 0.000) 3.663 5.058 ( 1.914 -0.000 0.000) 1.914 5.154 ( 0.164 -0.000 0.000) 0.164 5.260 ( -0.958 0.000 0.000) 0.958 5.365 ( -0.906 0.000 0.000) 0.906 5.498 ( -3.770 0.000 0.000) 3.770 5.646 ( -1.815 0.000 0.000) 1.815 5.710 ( -5.037 0.000 0.000) 5.037 5.742 ( -1.756 0.000 0.000) 1.756 5.921 ( -2.962 0.000 0.000) 2.962 5.950 ( 12.583 -0.000 0.000) 12.583 5.951 ( 0.002 -0.000 0.000) 0.002 5.969 ( 1.583 -0.000 0.000) 1.583 5.988 ( 15.207 -0.000 0.000) 15.207 6.140 ( 2.579 -0.000 0.000) 2.579 6.165 ( 1.287 -0.000 0.000) 1.287 6.339 ( -0.248 0.000 0.000) 0.248 6.345 ( -0.687 0.000 0.000) 0.687 6.448 ( 11.630 -0.000 0.000) 11.630 6.570 ( -0.450 0.000 0.000) 0.450 6.574 ( -0.861 0.000 0.000) 0.861 6.843 ( 0.141 -0.000 0.000) 0.141 6.868 ( 0.413 -0.000 0.000) 0.413 6.892 ( -3.297 0.000 0.000) 3.297 6.911 ( -3.651 0.000 0.000) 3.651 7.107 ( 1.006 -0.000 0.000) 1.006 7.368 ( -0.364 0.000 0.000) 0.364 7.386 ( -0.261 0.000 0.000) 0.261 7.688 ( 3.036 -0.000 0.000) 3.036 7.830 ( 0.095 -0.000 0.000) 0.095 7.997 ( -0.287 0.000 0.000) 0.287 8.095 ( -0.478 0.000 0.000) 0.478 8.105 ( -0.468 0.000 0.000) 0.468 8.118 ( -0.342 0.000 0.000) 0.342 8.236 ( -1.434 0.000 0.000) 1.434 8.248 ( 0.244 -0.000 0.000) 0.244 8.361 ( 1.719 -0.000 0.000) 1.719 8.449 ( -0.753 0.000 0.000) 0.753 8.568 ( 1.654 -0.000 0.000) 1.654 8.662 ( 0.564 -0.000 0.000) 0.564 8.840 ( 1.254 -0.000 0.000) 1.254 9.104 ( -1.792 0.000 0.000) 1.792 ======================= Grid point 11 (7/42) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 15.962 -18.481 0.000) 24.420 0.641 ( 17.455 -15.892 0.000) 23.606 1.105 ( 28.232 -24.858 0.000) 37.616 1.201 ( 11.511 -6.721 0.000) 13.330 1.402 ( 13.310 -11.917 0.000) 17.865 1.506 ( 1.488 -4.519 0.000) 4.758 1.601 ( -2.448 -0.754 0.000) 2.562 1.782 ( -3.500 -1.561 0.000) 3.833 1.812 ( -6.481 -5.897 0.000) 8.762 1.832 ( 0.604 -0.113 0.000) 0.614 1.856 ( -2.075 2.138 0.000) 2.979 1.892 ( 0.720 1.543 0.000) 1.703 1.979 ( -3.919 0.876 0.000) 4.016 2.049 ( -1.845 0.165 0.000) 1.852 2.098 ( 0.180 5.056 0.000) 5.059 2.161 ( -7.197 -4.225 0.000) 8.345 2.199 ( 0.256 -0.135 0.000) 0.290 2.295 ( -0.784 4.977 0.000) 5.038 2.383 ( -1.235 -4.579 0.000) 4.743 2.392 ( -10.042 3.929 0.000) 10.783 2.440 ( -1.857 -6.181 0.000) 6.454 2.580 ( 1.635 1.776 0.000) 2.414 2.584 ( -0.999 1.625 0.000) 1.907 2.594 ( -0.222 -2.959 0.000) 2.968 2.677 ( -0.597 -3.360 0.000) 3.413 2.685 ( -1.279 3.543 0.000) 3.767 2.779 ( 0.541 4.326 0.000) 4.360 2.818 ( 3.146 0.998 0.000) 3.301 2.845 ( 2.538 4.481 0.000) 5.150 2.964 ( -2.544 -3.067 0.000) 3.985 3.032 ( -0.829 4.908 0.000) 4.977 3.062 ( -3.006 0.505 0.000) 3.048 3.063 ( -2.994 3.128 0.000) 4.330 3.095 ( -0.180 -1.231 0.000) 1.244 3.184 ( 1.822 0.054 0.000) 1.823 3.256 ( -2.860 -5.082 0.000) 5.831 3.261 ( 5.313 -1.333 0.000) 5.477 3.267 ( 3.074 0.148 0.000) 3.078 3.280 ( -3.028 4.784 0.000) 5.661 3.336 ( 9.397 -0.198 0.000) 9.399 3.410 ( 0.182 3.208 0.000) 3.213 3.482 ( 5.160 -3.648 0.000) 6.319 3.568 ( -0.046 2.686 0.000) 2.686 3.655 ( 1.002 3.721 0.000) 3.853 3.689 ( -1.099 1.203 0.000) 1.630 3.693 ( -2.539 -1.015 0.000) 2.734 3.725 ( -2.292 -0.094 0.000) 2.294 3.788 ( -4.687 -4.246 0.000) 6.324 3.808 ( -1.773 -2.515 0.000) 3.077 3.857 ( 0.200 1.254 0.000) 1.270 3.921 ( -5.122 -2.808 0.000) 5.841 4.004 ( -2.101 1.001 0.000) 2.327 4.034 ( 1.158 -1.326 0.000) 1.761 4.073 ( 1.228 0.897 0.000) 1.521 4.144 ( 2.291 -2.141 0.000) 3.136 4.169 ( 2.098 1.182 0.000) 2.408 4.226 ( 0.561 3.441 0.000) 3.486 4.369 ( 0.376 2.029 0.000) 2.063 4.522 ( -1.503 3.758 0.000) 4.047 4.538 ( -2.909 -8.334 0.000) 8.827 4.570 ( -3.562 1.707 0.000) 3.950 4.592 ( -5.970 -1.099 0.000) 6.071 4.718 ( 0.398 -7.512 0.000) 7.522 4.761 ( 0.188 -6.511 0.000) 6.514 4.927 ( 0.562 -3.549 0.000) 3.594 4.944 ( -3.176 2.156 0.000) 3.839 4.963 ( -2.421 3.800 0.000) 4.505 5.041 ( -1.088 1.704 0.000) 2.022 5.183 ( -1.327 -2.773 0.000) 3.074 5.245 ( -4.048 1.620 0.000) 4.360 5.365 ( -0.355 -0.741 0.000) 0.822 5.461 ( -1.440 0.583 0.000) 1.554 5.631 ( -2.505 0.293 0.000) 2.522 5.680 ( -2.959 0.328 0.000) 2.977 5.711 ( -0.495 2.174 0.000) 2.230 5.826 ( -0.954 4.978 0.000) 5.068 5.995 ( 1.133 -1.406 0.000) 1.805 6.001 ( 11.916 2.635 0.000) 12.204 6.008 ( -2.870 -3.967 0.000) 4.896 6.014 ( 11.672 3.076 0.000) 12.070 6.248 ( 6.979 -5.559 0.000) 8.922 6.259 ( 8.445 -6.566 0.000) 10.698 6.344 ( -4.019 0.183 0.000) 4.024 6.382 ( -4.296 -1.881 0.000) 4.689 6.511 ( 7.950 1.577 0.000) 8.105 6.541 ( 1.613 1.913 0.000) 2.503 6.547 ( 2.809 1.397 0.000) 3.137 6.653 ( 10.849 9.220 0.000) 14.238 6.819 ( -2.099 2.370 0.000) 3.166 6.868 ( -4.809 1.536 0.000) 5.049 6.941 ( -2.041 -4.184 0.000) 4.655 7.232 ( -7.956 -3.232 0.000) 8.587 7.348 ( -0.307 1.758 0.000) 1.785 7.370 ( -0.492 1.776 0.000) 1.843 7.679 ( 3.152 3.324 0.000) 4.581 7.850 ( -0.003 -2.011 0.000) 2.011 7.994 ( 2.714 3.758 0.000) 4.635 8.080 ( -1.952 1.045 0.000) 2.214 8.105 ( -0.540 -1.376 0.000) 1.478 8.124 ( -1.414 -1.827 0.000) 2.310 8.222 ( -2.041 0.214 0.000) 2.052 8.285 ( 0.082 -3.550 0.000) 3.551 8.366 ( 1.899 0.734 0.000) 2.036 8.435 ( 0.225 0.829 0.000) 0.859 8.500 ( 9.561 13.539 0.000) 16.575 8.581 ( 1.485 -0.215 0.000) 1.500 8.692 ( 3.404 2.516 0.000) 4.233 9.151 ( -4.958 1.900 0.000) 5.310 ======================= Grid point 12 (8/42) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 15.139 -21.273 0.000) 26.110 1.081 ( 9.694 -20.188 0.000) 22.395 1.459 ( 7.904 -12.887 0.000) 15.118 1.553 ( -0.610 -4.853 0.000) 4.892 1.574 ( -0.419 -2.598 0.000) 2.631 1.681 ( 6.766 -14.028 0.000) 15.574 1.737 ( 7.743 -10.279 0.000) 12.869 1.774 ( 4.392 -1.621 0.000) 4.681 1.803 ( 2.342 2.492 0.000) 3.420 1.851 ( -2.269 -3.705 0.000) 4.344 1.891 ( -1.667 -0.889 0.000) 1.889 1.961 ( -6.434 -1.980 0.000) 6.732 1.962 ( -3.755 -10.576 0.000) 11.223 2.038 ( -0.586 0.961 0.000) 1.125 2.055 ( -0.624 -1.956 0.000) 2.053 2.212 ( -9.475 -6.827 0.000) 11.679 2.226 ( 4.682 0.011 0.000) 4.682 2.275 ( 1.519 -4.689 0.000) 4.929 2.282 ( -10.245 0.435 0.000) 10.254 2.440 ( -0.708 -0.293 0.000) 0.766 2.478 ( 2.289 10.191 0.000) 10.445 2.489 ( -0.205 -0.477 0.000) 0.519 2.579 ( 0.017 1.071 0.000) 1.071 2.627 ( 0.838 -2.919 0.000) 3.037 2.631 ( -2.518 4.107 0.000) 4.818 2.691 ( 1.175 2.617 0.000) 2.868 2.736 ( 2.573 6.723 0.000) 7.199 2.773 ( -2.631 -7.579 0.000) 8.022 2.810 ( -0.635 3.461 0.000) 3.519 2.856 ( -1.333 7.167 0.000) 7.290 2.981 ( 0.498 4.307 0.000) 4.336 2.986 ( -1.445 3.076 0.000) 3.399 3.023 ( -5.189 1.488 0.000) 5.398 3.110 ( -1.540 0.102 0.000) 1.543 3.145 ( -0.593 3.742 0.000) 3.788 3.221 ( -0.607 4.369 0.000) 4.411 3.255 ( -2.726 -2.320 0.000) 3.579 3.296 ( 3.160 1.116 0.000) 3.351 3.312 ( 1.294 -0.457 0.000) 1.372 3.346 ( 6.622 1.347 0.000) 6.758 3.398 ( 2.995 1.368 0.000) 3.292 3.502 ( 2.489 5.344 0.000) 5.896 3.593 ( 4.061 -2.264 0.000) 4.650 3.608 ( -0.788 -0.166 0.000) 0.805 3.658 ( -0.376 1.623 0.000) 1.666 3.707 ( -0.682 -0.207 0.000) 0.713 3.719 ( 0.342 -0.924 0.000) 0.985 3.789 ( -1.912 2.116 0.000) 2.852 3.803 ( 0.598 0.358 0.000) 0.696 3.858 ( -4.389 -2.970 0.000) 5.300 3.905 ( -6.061 -1.265 0.000) 6.192 4.019 ( -3.367 -3.390 0.000) 4.778 4.035 ( 3.716 1.866 0.000) 4.158 4.077 ( -1.956 -0.255 0.000) 1.973 4.145 ( -1.769 1.854 0.000) 2.562 4.212 ( 2.515 -3.365 0.000) 4.201 4.231 ( -0.521 -2.961 0.000) 3.007 4.345 ( 0.008 0.271 0.000) 0.271 4.467 ( 0.329 0.491 0.000) 0.591 4.510 ( -4.787 1.532 0.000) 5.026 4.585 ( -3.579 -1.807 0.000) 4.009 4.654 ( -5.742 -6.277 0.000) 8.507 4.874 ( 0.314 -1.061 0.000) 1.107 4.880 ( 1.262 -8.056 0.000) 8.154 4.904 ( 1.330 -1.979 0.000) 2.384 4.905 ( -0.000 0.780 0.000) 0.780 5.006 ( -2.818 0.263 0.000) 2.831 5.027 ( 3.153 -5.052 0.000) 5.955 5.172 ( -4.600 1.518 0.000) 4.844 5.238 ( -0.777 -3.781 0.000) 3.860 5.386 ( 0.076 -1.160 0.000) 1.163 5.472 ( 1.401 -1.000 0.000) 1.722 5.615 ( -2.038 -0.450 0.000) 2.087 5.652 ( -1.521 1.272 0.000) 1.983 5.671 ( 0.444 1.702 0.000) 1.759 5.734 ( 0.727 4.677 0.000) 4.733 6.027 ( 0.674 -1.224 0.000) 1.398 6.029 ( 9.865 1.649 0.000) 10.001 6.049 ( 10.477 0.891 0.000) 10.515 6.055 ( -2.575 -2.690 0.000) 3.724 6.255 ( -6.169 4.407 0.000) 7.582 6.300 ( -5.652 4.965 0.000) 7.524 6.426 ( 9.125 -5.543 0.000) 10.677 6.441 ( 8.157 -4.314 0.000) 9.228 6.473 ( -0.299 1.667 0.000) 1.693 6.508 ( 1.045 2.041 0.000) 2.293 6.578 ( 6.357 1.682 0.000) 6.575 6.627 ( 7.678 1.462 0.000) 7.816 6.778 ( -1.212 0.056 0.000) 1.213 6.808 ( -3.951 1.001 0.000) 4.076 6.984 ( -3.235 -1.891 0.000) 3.747 7.186 ( -5.660 2.617 0.000) 6.236 7.302 ( -0.015 2.957 0.000) 2.957 7.313 ( -0.061 3.636 0.000) 3.636 7.601 ( 0.577 5.905 0.000) 5.933 7.859 ( 3.920 11.265 0.000) 11.928 7.898 ( -0.506 -2.943 0.000) 2.987 8.066 ( -1.146 0.496 0.000) 1.249 8.137 ( -0.307 -2.064 0.000) 2.086 8.160 ( -1.818 -2.722 0.000) 3.273 8.213 ( -1.977 -0.902 0.000) 2.173 8.358 ( 0.690 0.923 0.000) 1.152 8.368 ( -0.290 -4.647 0.000) 4.656 8.382 ( 5.997 5.114 0.000) 7.881 8.427 ( 0.855 0.346 0.000) 0.922 8.600 ( 1.709 -1.069 0.000) 2.016 8.655 ( 0.349 2.839 0.000) 2.860 9.032 ( -3.059 7.040 0.000) 7.676 ======================= Grid point 13 (9/42) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 6.423 -14.786 0.000) 16.121 1.537 ( 10.327 -15.302 0.000) 18.461 1.599 ( -1.105 -3.324 0.000) 3.503 1.646 ( 1.702 -6.931 0.000) 7.137 1.731 ( 5.609 -8.405 0.000) 10.105 1.768 ( 4.082 2.364 0.000) 4.717 1.792 ( -0.533 -3.058 0.000) 3.104 1.836 ( -5.530 -1.532 0.000) 5.738 1.894 ( -1.694 -0.688 0.000) 1.828 1.930 ( 2.704 -7.188 0.000) 7.680 1.955 ( -5.401 -2.192 0.000) 5.829 2.016 ( 2.336 -6.263 0.000) 6.684 2.046 ( -3.981 -0.086 0.000) 3.982 2.070 ( -1.330 -5.158 0.000) 5.326 2.110 ( 1.884 0.954 0.000) 2.112 2.246 ( -7.174 -2.305 0.000) 7.535 2.266 ( 3.957 -1.023 0.000) 4.087 2.306 ( -7.068 -5.421 0.000) 8.907 2.333 ( -3.267 -1.262 0.000) 3.502 2.390 ( -1.492 2.991 0.000) 3.343 2.428 ( 4.419 -4.077 0.000) 6.013 2.491 ( 3.010 8.177 0.000) 8.713 2.493 ( 0.632 1.282 0.000) 1.429 2.554 ( -0.087 -3.305 0.000) 3.307 2.575 ( 0.739 7.987 0.000) 8.021 2.637 ( -2.679 6.581 0.000) 7.106 2.728 ( 4.627 -3.845 0.000) 6.016 2.754 ( 1.379 1.668 0.000) 2.164 2.767 ( -5.888 0.890 0.000) 5.955 2.867 ( -1.661 -1.884 0.000) 2.512 2.896 ( 2.681 3.515 0.000) 4.421 2.945 ( -6.148 2.103 0.000) 6.498 2.947 ( 0.457 1.264 0.000) 1.344 3.028 ( 2.250 5.434 0.000) 5.881 3.112 ( 0.382 0.366 0.000) 0.529 3.163 ( -4.852 0.226 0.000) 4.857 3.224 ( -3.694 1.094 0.000) 3.852 3.251 ( 1.117 4.058 0.000) 4.209 3.318 ( 3.800 7.489 0.000) 8.398 3.339 ( -1.698 -1.477 0.000) 2.250 3.371 ( 8.020 3.409 0.000) 8.715 3.447 ( 4.798 1.890 0.000) 5.157 3.612 ( -0.424 0.741 0.000) 0.853 3.614 ( -0.358 -0.663 0.000) 0.754 3.638 ( 0.902 0.348 0.000) 0.967 3.675 ( 0.078 2.340 0.000) 2.341 3.744 ( -1.451 -0.100 0.000) 1.455 3.796 ( 0.175 1.523 0.000) 1.533 3.804 ( 1.049 -4.279 0.000) 4.406 3.888 ( -7.915 -1.213 0.000) 8.008 3.912 ( -1.157 -4.160 0.000) 4.318 4.025 ( 3.835 3.429 0.000) 5.144 4.039 ( -1.109 0.161 0.000) 1.120 4.046 ( 1.632 1.391 0.000) 2.144 4.114 ( -5.945 -2.985 0.000) 6.653 4.270 ( 2.821 -0.376 0.000) 2.846 4.303 ( 0.075 -4.115 0.000) 4.115 4.361 ( -0.192 -1.571 0.000) 1.583 4.461 ( -6.853 -0.530 0.000) 6.873 4.500 ( 0.303 -2.206 0.000) 2.227 4.644 ( 4.895 -3.987 0.000) 6.313 4.675 ( -3.885 0.732 0.000) 3.953 4.859 ( -1.091 -0.787 0.000) 1.346 4.913 ( -2.365 -2.125 0.000) 3.179 4.981 ( 0.173 -0.963 0.000) 0.979 4.993 ( 0.407 -3.473 0.000) 3.497 5.029 ( -1.838 -4.720 0.000) 5.065 5.124 ( 1.741 -3.346 0.000) 3.772 5.179 ( 0.752 -3.035 0.000) 3.127 5.298 ( 2.310 -0.982 0.000) 2.510 5.403 ( -2.619 -1.904 0.000) 3.238 5.494 ( 1.817 -0.181 0.000) 1.826 5.611 ( -2.444 0.538 0.000) 2.502 5.630 ( 0.466 -0.593 0.000) 0.754 5.650 ( -0.019 1.553 0.000) 1.553 5.664 ( 1.678 2.623 0.000) 3.114 6.024 ( -3.103 2.724 0.000) 4.129 6.034 ( -2.119 1.085 0.000) 2.380 6.084 ( 8.898 0.941 0.000) 8.948 6.094 ( 10.306 1.744 0.000) 10.452 6.168 ( -3.277 -0.117 0.000) 3.279 6.181 ( -3.167 2.745 0.000) 4.191 6.400 ( 0.296 3.739 0.000) 3.750 6.402 ( 0.683 4.476 0.000) 4.527 6.532 ( -4.916 2.220 0.000) 5.395 6.582 ( -5.769 1.243 0.000) 5.901 6.617 ( 9.003 -4.973 0.000) 10.285 6.633 ( 9.242 -2.051 0.000) 9.467 6.809 ( 1.227 -2.318 0.000) 2.623 6.816 ( 1.666 -2.185 0.000) 2.747 6.988 ( -2.623 -1.332 0.000) 2.942 7.087 ( -3.994 3.982 0.000) 5.640 7.235 ( 0.226 4.002 0.000) 4.008 7.242 ( 0.182 3.832 0.000) 3.836 7.495 ( -2.433 3.392 0.000) 4.174 7.666 ( 2.882 10.167 0.000) 10.568 7.948 ( -0.557 -2.733 0.000) 2.789 8.036 ( -0.479 1.867 0.000) 1.927 8.175 ( 0.210 -1.928 0.000) 1.939 8.190 ( -1.081 -1.183 0.000) 1.603 8.232 ( -1.646 -2.095 0.000) 2.664 8.345 ( 2.759 2.196 0.000) 3.527 8.357 ( 1.222 -0.019 0.000) 1.222 8.401 ( 0.746 1.233 0.000) 1.442 8.465 ( -1.240 -4.156 0.000) 4.337 8.599 ( -0.386 2.640 0.000) 2.668 8.660 ( 2.551 -4.129 0.000) 4.853 8.868 ( -2.750 8.175 0.000) 8.625 ======================= Grid point 14 (10/42) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -1.306 4.287 0.000) 4.481 1.624 ( -2.088 -1.552 0.000) 2.602 1.671 ( -0.868 7.644 0.000) 7.693 1.719 ( 3.823 2.863 0.000) 4.776 1.728 ( 0.572 1.599 0.000) 1.698 1.805 ( -1.474 2.675 0.000) 3.054 1.815 ( 1.571 3.273 0.000) 3.631 1.879 ( 3.321 -1.525 0.000) 3.654 1.953 ( -1.688 -1.918 0.000) 2.555 1.968 ( 2.604 -1.818 0.000) 3.176 1.971 ( -4.661 -4.144 0.000) 6.237 2.031 ( -0.681 -0.385 0.000) 0.782 2.077 ( 2.346 -2.905 0.000) 3.734 2.097 ( 3.038 0.528 0.000) 3.084 2.212 ( -4.859 4.212 0.000) 6.430 2.226 ( -1.070 -6.742 0.000) 6.826 2.273 ( -0.218 -1.286 0.000) 1.305 2.278 ( -0.508 3.175 0.000) 3.215 2.375 ( -1.507 -4.324 0.000) 4.579 2.380 ( -1.268 -1.901 0.000) 2.285 2.435 ( 3.535 1.235 0.000) 3.745 2.458 ( 1.104 3.068 0.000) 3.261 2.464 ( 4.164 2.389 0.000) 4.801 2.516 ( 3.244 -4.591 0.000) 5.622 2.633 ( -2.943 -4.275 0.000) 5.190 2.643 ( -3.843 0.386 0.000) 3.862 2.674 ( -1.356 -1.044 0.000) 1.711 2.704 ( -5.024 -1.215 0.000) 5.168 2.783 ( 3.481 7.339 0.000) 8.123 2.811 ( 1.936 -1.572 0.000) 2.494 2.882 ( -2.881 4.382 0.000) 5.244 2.891 ( -4.146 -1.006 0.000) 4.267 2.950 ( 0.037 -4.919 0.000) 4.919 3.068 ( 6.275 -3.130 0.000) 7.012 3.125 ( 1.237 -1.538 0.000) 1.974 3.132 ( 2.086 1.477 0.000) 2.556 3.182 ( -2.625 1.039 0.000) 2.823 3.204 ( -2.465 -0.158 0.000) 2.470 3.255 ( 1.226 0.709 0.000) 1.416 3.334 ( 2.827 2.027 0.000) 3.479 3.344 ( -0.308 0.365 0.000) 0.478 3.448 ( 4.160 2.257 0.000) 4.733 3.573 ( -0.593 1.108 0.000) 1.256 3.606 ( -2.074 0.841 0.000) 2.238 3.661 ( 0.651 -0.049 0.000) 0.653 3.679 ( 5.081 -1.954 0.000) 5.443 3.734 ( -2.533 -0.151 0.000) 2.537 3.768 ( -1.026 0.693 0.000) 1.238 3.863 ( -5.482 -1.455 0.000) 5.672 3.883 ( -2.938 -4.543 0.000) 5.410 3.912 ( 0.669 5.805 0.000) 5.844 3.982 ( -2.794 -1.495 0.000) 3.168 4.052 ( 1.338 -1.947 0.000) 2.362 4.070 ( 7.619 0.895 0.000) 7.671 4.158 ( -3.597 -3.897 0.000) 5.304 4.268 ( 3.079 2.242 0.000) 3.809 4.358 ( 1.373 -0.348 0.000) 1.417 4.376 ( -0.270 -0.058 0.000) 0.277 4.442 ( -4.835 -0.709 0.000) 4.887 4.490 ( -7.435 -0.272 0.000) 7.440 4.665 ( 6.881 0.635 0.000) 6.910 4.751 ( 8.661 -1.218 0.000) 8.747 4.863 ( -5.267 -0.571 0.000) 5.298 4.945 ( -4.340 -3.028 0.000) 5.292 4.990 ( 1.840 0.692 0.000) 1.966 5.033 ( 0.148 -1.369 0.000) 1.377 5.061 ( -3.097 0.054 0.000) 3.097 5.161 ( 2.534 2.016 0.000) 3.238 5.241 ( 1.117 -2.319 0.000) 2.574 5.288 ( 3.631 3.021 0.000) 4.724 5.424 ( -3.691 -1.689 0.000) 4.059 5.492 ( 1.187 1.852 0.000) 2.200 5.598 ( -1.107 -1.043 0.000) 1.521 5.613 ( -0.437 1.277 0.000) 1.350 5.662 ( 1.248 -2.025 0.000) 2.379 5.665 ( 1.754 -0.835 0.000) 1.943 5.927 ( -4.988 3.726 0.000) 6.226 5.945 ( -5.178 4.621 0.000) 6.940 6.123 ( 8.969 0.509 0.000) 8.984 6.142 ( 8.462 -1.499 0.000) 8.593 6.188 ( -0.038 -3.380 0.000) 3.380 6.197 ( 1.181 -2.478 0.000) 2.745 6.337 ( -0.149 2.234 0.000) 2.239 6.347 ( 0.017 1.521 0.000) 1.521 6.446 ( -10.580 1.383 0.000) 10.670 6.466 ( -9.118 4.255 0.000) 10.062 6.695 ( 4.083 2.429 0.000) 4.751 6.700 ( 3.264 1.952 0.000) 3.804 6.835 ( 1.026 0.047 0.000) 1.027 6.852 ( 1.249 0.676 0.000) 1.420 7.020 ( -0.483 0.523 0.000) 0.712 7.041 ( 0.786 -5.345 0.000) 5.402 7.190 ( -0.144 -0.292 0.000) 0.326 7.191 ( -0.082 0.563 0.000) 0.569 7.478 ( -2.536 -3.502 0.000) 4.324 7.550 ( 2.038 3.539 0.000) 4.084 7.997 ( -0.026 -2.662 0.000) 2.662 7.998 ( 0.030 1.909 0.000) 1.909 8.191 ( -0.405 0.468 0.000) 0.619 8.209 ( 0.972 -1.290 0.000) 1.615 8.261 ( -1.740 -1.743 0.000) 2.463 8.311 ( 1.711 2.725 0.000) 3.218 8.370 ( -0.252 1.713 0.000) 1.732 8.373 ( -0.224 -0.792 0.000) 0.823 8.533 ( -0.463 -3.546 0.000) 3.576 8.562 ( 1.734 1.781 0.000) 2.485 8.698 ( -3.447 7.448 0.000) 8.207 8.780 ( 2.045 -6.646 0.000) 6.954 ======================= Grid point 15 (11/42) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -3.815 21.409 0.000) 21.746 1.399 ( -0.561 17.482 0.000) 17.491 1.667 ( 0.474 5.605 0.000) 5.625 1.667 ( 2.988 3.792 0.000) 4.828 1.676 ( 0.475 10.697 0.000) 10.708 1.700 ( -0.815 -2.824 0.000) 2.939 1.733 ( -2.918 2.574 0.000) 3.892 1.832 ( -2.721 10.396 0.000) 10.746 1.888 ( -0.617 3.610 0.000) 3.663 1.889 ( -1.662 11.081 0.000) 11.205 1.994 ( 2.076 4.715 0.000) 5.152 2.024 ( -1.998 -1.378 0.000) 2.427 2.087 ( 2.096 2.172 0.000) 3.019 2.103 ( -0.262 3.981 0.000) 3.990 2.133 ( 1.545 4.979 0.000) 5.213 2.200 ( -1.176 3.329 0.000) 3.531 2.253 ( -0.889 -9.724 0.000) 9.765 2.353 ( 0.034 6.271 0.000) 6.271 2.392 ( 0.898 -1.972 0.000) 2.167 2.439 ( 2.020 -2.419 0.000) 3.152 2.487 ( 3.310 -4.238 0.000) 5.377 2.499 ( 0.134 -3.172 0.000) 3.175 2.517 ( -0.373 -7.135 0.000) 7.145 2.544 ( -1.027 2.608 0.000) 2.802 2.605 ( 3.873 -0.166 0.000) 3.876 2.624 ( -1.653 0.251 0.000) 1.672 2.700 ( -0.251 2.319 0.000) 2.333 2.714 ( -1.858 -6.955 0.000) 7.198 2.798 ( 0.832 -2.127 0.000) 2.284 2.840 ( -1.645 -0.332 0.000) 1.679 2.874 ( -0.236 -3.794 0.000) 3.801 2.915 ( -1.532 -4.449 0.000) 4.706 3.007 ( 0.167 -1.972 0.000) 1.979 3.127 ( 3.927 1.325 0.000) 4.145 3.133 ( -2.792 -2.408 0.000) 3.687 3.163 ( 2.995 -2.927 0.000) 4.188 3.213 ( -2.345 -1.549 0.000) 2.811 3.273 ( 0.439 -8.820 0.000) 8.831 3.273 ( -0.465 -2.528 0.000) 2.570 3.332 ( 3.063 0.594 0.000) 3.120 3.364 ( -1.689 -3.464 0.000) 3.854 3.390 ( 1.089 5.676 0.000) 5.779 3.570 ( -1.784 1.778 0.000) 2.519 3.592 ( 1.155 -2.269 0.000) 2.546 3.679 ( -0.072 -2.033 0.000) 2.034 3.723 ( 1.342 -0.561 0.000) 1.455 3.730 ( -1.757 -1.643 0.000) 2.406 3.733 ( -1.035 5.068 0.000) 5.172 3.809 ( 0.511 1.986 0.000) 2.051 3.881 ( -1.027 -2.101 0.000) 2.339 3.958 ( -0.629 -4.475 0.000) 4.519 3.997 ( -0.708 -1.065 0.000) 1.279 4.073 ( 2.533 2.541 0.000) 3.588 4.109 ( 1.798 -2.291 0.000) 2.913 4.191 ( -1.817 -0.270 0.000) 1.837 4.227 ( 1.696 3.783 0.000) 4.145 4.331 ( -0.745 1.577 0.000) 1.744 4.360 ( 2.900 3.507 0.000) 4.551 4.424 ( -3.384 -1.294 0.000) 3.623 4.497 ( -2.295 -3.241 0.000) 3.971 4.697 ( 8.279 1.375 0.000) 8.393 4.781 ( 2.582 1.074 0.000) 2.797 4.803 ( -7.536 1.939 0.000) 7.781 4.931 ( 1.961 4.898 0.000) 5.276 4.950 ( -2.081 2.649 0.000) 3.368 5.028 ( -1.760 1.340 0.000) 2.212 5.067 ( 1.652 -1.644 0.000) 2.331 5.082 ( 1.291 6.799 0.000) 6.920 5.261 ( 0.142 0.760 0.000) 0.773 5.280 ( 5.437 -0.116 0.000) 5.438 5.408 ( -4.612 0.715 0.000) 4.667 5.441 ( -0.071 3.387 0.000) 3.388 5.596 ( -0.823 0.025 0.000) 0.823 5.634 ( -0.380 -2.777 0.000) 2.803 5.718 ( 4.504 -1.885 0.000) 4.882 5.719 ( 4.144 -2.658 0.000) 4.923 5.839 ( -6.487 1.935 0.000) 6.769 5.842 ( -5.619 1.454 0.000) 5.804 6.179 ( 5.921 4.343 0.000) 7.343 6.184 ( 6.948 0.525 0.000) 6.968 6.278 ( 2.592 -5.202 0.000) 5.812 6.280 ( 3.356 -5.270 0.000) 6.247 6.326 ( -9.272 3.510 0.000) 9.914 6.333 ( -4.785 0.122 0.000) 4.786 6.350 ( -2.573 -2.819 0.000) 3.816 6.379 ( -5.703 -3.694 0.000) 6.795 6.589 ( -0.461 7.959 0.000) 7.972 6.596 ( -1.441 7.263 0.000) 7.404 6.829 ( 1.184 1.819 0.000) 2.170 6.853 ( 1.782 -0.623 0.000) 1.888 7.037 ( 0.775 -0.817 0.000) 1.126 7.173 ( 1.662 -7.116 0.000) 7.307 7.228 ( -0.164 -3.711 0.000) 3.715 7.234 ( -0.231 -3.580 0.000) 3.587 7.544 ( 0.809 -1.380 0.000) 1.600 7.588 ( -1.756 -8.918 0.000) 9.089 7.960 ( 0.189 2.446 0.000) 2.454 8.046 ( 0.142 -2.284 0.000) 2.288 8.172 ( -0.048 1.315 0.000) 1.316 8.232 ( 2.222 0.377 0.000) 2.253 8.263 ( -2.752 -0.315 0.000) 2.769 8.274 ( 0.948 1.870 0.000) 2.097 8.356 ( 0.156 -0.344 0.000) 0.377 8.378 ( -0.625 -0.276 0.000) 0.683 8.511 ( 1.630 6.757 0.000) 6.951 8.584 ( -2.189 0.881 0.000) 2.360 8.591 ( -0.388 -2.711 0.000) 2.739 8.927 ( 1.029 -7.841 0.000) 7.908 ======================= Grid point 16 (12/42) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 0.000 23.509 0.000) 23.509 0.999 ( 0.000 23.885 0.000) 23.885 1.390 ( 0.000 31.705 0.000) 31.705 1.403 ( 0.000 16.926 0.000) 16.926 1.507 ( 0.000 13.838 0.000) 13.838 1.599 ( 0.000 7.488 0.000) 7.488 1.670 ( 0.000 2.699 0.000) 2.699 1.702 ( -0.000 -4.785 0.000) 4.785 1.773 ( -0.000 -2.946 0.000) 2.946 1.898 ( 0.000 4.844 0.000) 4.844 1.911 ( -0.000 -0.409 0.000) 0.409 1.968 ( 0.000 5.516 0.000) 5.516 2.045 ( 0.000 2.278 0.000) 2.278 2.049 ( 0.000 1.808 0.000) 1.808 2.078 ( 0.000 1.147 0.000) 1.147 2.173 ( -0.000 -1.145 0.000) 1.145 2.257 ( 0.000 3.283 0.000) 3.283 2.393 ( 0.000 6.715 0.000) 6.715 2.428 ( -0.000 -7.790 0.000) 7.790 2.456 ( -0.000 -1.568 0.000) 1.568 2.497 ( -0.000 -1.627 0.000) 1.627 2.521 ( 0.000 0.537 0.000) 0.537 2.529 ( -0.000 -0.349 0.000) 0.349 2.621 ( -0.000 -0.159 0.000) 0.159 2.656 ( -0.000 -1.500 0.000) 1.500 2.691 ( -0.000 -7.141 0.000) 7.141 2.696 ( -0.000 -6.146 0.000) 6.146 2.772 ( 0.000 1.199 0.000) 1.199 2.801 ( 0.000 7.838 0.000) 7.838 2.904 ( -0.000 -8.488 0.000) 8.488 2.947 ( -0.000 -8.022 0.000) 8.022 3.016 ( -0.000 -5.263 0.000) 5.263 3.042 ( -0.000 -2.206 0.000) 2.206 3.113 ( 0.000 1.089 0.000) 1.089 3.205 ( -0.000 -3.273 0.000) 3.273 3.214 ( 0.000 0.507 0.000) 0.507 3.228 ( -0.000 -3.161 0.000) 3.161 3.249 ( 0.000 7.200 0.000) 7.200 3.304 ( 0.000 3.217 0.000) 3.217 3.341 ( -0.000 -3.642 0.000) 3.642 3.403 ( -0.000 -0.319 0.000) 0.319 3.463 ( -0.000 -7.021 0.000) 7.021 3.510 ( 0.000 4.062 0.000) 4.062 3.615 ( 0.000 2.535 0.000) 2.535 3.643 ( -0.000 -2.377 0.000) 2.377 3.728 ( -0.000 -0.131 0.000) 0.131 3.757 ( -0.000 -3.896 0.000) 3.896 3.781 ( -0.000 -3.038 0.000) 3.038 3.819 ( -0.000 -2.104 0.000) 2.104 3.905 ( -0.000 -0.118 0.000) 0.118 4.013 ( -0.000 -0.393 0.000) 0.393 4.014 ( 0.000 3.468 0.000) 3.468 4.020 ( -0.000 -1.927 0.000) 1.927 4.115 ( 0.000 6.159 0.000) 6.159 4.144 ( -0.000 -0.297 0.000) 0.297 4.157 ( 0.000 3.330 0.000) 3.330 4.276 ( 0.000 5.147 0.000) 5.147 4.334 ( -0.000 -1.474 0.000) 1.474 4.461 ( -0.000 -3.066 0.000) 3.066 4.555 ( -0.000 -3.089 0.000) 3.089 4.705 ( 0.000 2.246 0.000) 2.246 4.727 ( 0.000 6.677 0.000) 6.677 4.744 ( 0.000 0.137 0.000) 0.137 4.869 ( 0.000 5.315 0.000) 5.315 4.895 ( -0.000 -3.277 0.000) 3.277 4.961 ( 0.000 4.896 0.000) 4.896 4.977 ( 0.000 3.203 0.000) 3.203 5.106 ( -0.000 -1.392 0.000) 1.392 5.224 ( 0.000 2.696 0.000) 2.696 5.349 ( 0.000 2.244 0.000) 2.244 5.360 ( -0.000 -4.758 0.000) 4.758 5.385 ( 0.000 2.069 0.000) 2.069 5.609 ( -0.000 -1.626 0.000) 1.626 5.693 ( -0.000 -3.622 0.000) 3.622 5.781 ( -0.000 -1.407 0.000) 1.407 5.795 ( 0.000 0.566 0.000) 0.566 5.800 ( -0.000 -2.651 0.000) 2.651 5.801 ( -0.000 -1.660 0.000) 1.660 6.099 ( 0.000 5.453 0.000) 5.453 6.149 ( 0.000 4.622 0.000) 4.622 6.224 ( 0.000 3.407 0.000) 3.407 6.244 ( 0.000 4.126 0.000) 4.126 6.398 ( -0.000 -2.306 0.000) 2.306 6.419 ( -0.000 -4.959 0.000) 4.959 6.430 ( -0.000 -6.910 0.000) 6.910 6.448 ( -0.000 -2.884 0.000) 2.884 6.453 ( 0.000 5.354 0.000) 5.354 6.472 ( 0.000 3.418 0.000) 3.418 6.811 ( 0.000 0.008 0.000) 0.008 6.878 ( -0.000 -1.615 0.000) 1.615 7.031 ( 0.000 2.099 0.000) 2.099 7.299 ( -0.000 -3.422 0.000) 3.422 7.303 ( -0.000 -3.626 0.000) 3.626 7.312 ( -0.000 -6.399 0.000) 6.399 7.592 ( -0.000 -3.094 0.000) 3.094 7.762 ( -0.000 -9.555 0.000) 9.555 7.905 ( 0.000 3.298 0.000) 3.298 8.082 ( -0.000 -1.464 0.000) 1.464 8.142 ( 0.000 1.733 0.000) 1.733 8.211 ( 0.000 1.869 0.000) 1.869 8.253 ( 0.000 0.754 0.000) 0.754 8.269 ( -0.000 -0.936 0.000) 0.936 8.366 ( -0.000 -0.233 0.000) 0.233 8.383 ( 0.000 6.297 0.000) 6.297 8.391 ( -0.000 -1.497 0.000) 1.497 8.576 ( 0.000 0.241 0.000) 0.241 8.629 ( -0.000 -1.622 0.000) 1.622 9.083 ( -0.000 -8.055 0.000) 8.055 ======================= Grid point 19 (13/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 22.086 -0.000 0.000) 22.086 0.700 ( 26.572 -0.000 0.000) 26.572 1.032 ( 38.026 -0.000 0.000) 38.026 1.307 ( 13.888 -0.000 0.000) 13.888 1.316 ( 19.929 -0.000 0.000) 19.929 1.469 ( 0.346 -0.000 0.000) 0.346 1.580 ( -2.314 0.000 0.000) 2.314 1.669 ( -13.710 0.000 0.000) 13.710 1.735 ( -5.785 0.000 0.000) 5.785 1.824 ( -4.461 0.000 0.000) 4.461 1.843 ( 0.687 -0.000 0.000) 0.687 1.911 ( -3.439 0.000 0.000) 3.439 2.029 ( 1.034 -0.000 0.000) 1.034 2.044 ( -1.779 0.000 0.000) 1.779 2.089 ( -3.113 0.000 0.000) 3.113 2.171 ( -1.819 0.000 0.000) 1.819 2.221 ( -6.551 0.000 0.000) 6.551 2.248 ( 0.444 -0.000 0.000) 0.444 2.277 ( -0.835 0.000 0.000) 0.835 2.369 ( -13.043 0.000 0.000) 13.043 2.476 ( 0.061 -0.000 0.000) 0.061 2.482 ( -6.641 0.000 0.000) 6.641 2.580 ( -1.082 0.000 0.000) 1.082 2.629 ( 0.168 -0.000 0.000) 0.168 2.631 ( -1.171 0.000 0.000) 1.171 2.735 ( 0.532 -0.000 0.000) 0.532 2.829 ( 0.643 -0.000 0.000) 0.643 2.851 ( 3.044 -0.000 0.000) 3.044 2.895 ( 1.202 -0.000 0.000) 1.202 2.912 ( 2.684 -0.000 0.000) 2.684 3.051 ( -2.660 0.000 0.000) 2.660 3.060 ( -1.885 0.000 0.000) 1.885 3.084 ( -1.468 0.000 0.000) 1.468 3.089 ( -10.621 0.000 0.000) 10.621 3.171 ( 8.465 -0.000 0.000) 8.465 3.185 ( -1.859 0.000 0.000) 1.859 3.277 ( 6.893 -0.000 0.000) 6.893 3.298 ( 4.630 -0.000 0.000) 4.630 3.319 ( -4.508 0.000 0.000) 4.508 3.418 ( 11.526 -0.000 0.000) 11.526 3.422 ( 7.440 -0.000 0.000) 7.440 3.514 ( 0.624 -0.000 0.000) 0.624 3.589 ( -1.453 0.000 0.000) 1.453 3.664 ( -3.881 0.000 0.000) 3.881 3.686 ( -4.080 0.000 0.000) 4.080 3.693 ( -4.535 0.000 0.000) 4.535 3.708 ( -1.551 0.000 0.000) 1.551 3.713 ( 1.910 -0.000 0.000) 1.910 3.774 ( 1.310 -0.000 0.000) 1.310 3.841 ( -3.485 0.000 0.000) 3.485 3.876 ( 0.019 -0.000 0.000) 0.019 4.008 ( -2.231 0.000 0.000) 2.231 4.011 ( -0.552 0.000 0.000) 0.552 4.112 ( 2.235 -0.000 0.000) 2.235 4.131 ( 2.835 -0.000 0.000) 2.835 4.196 ( 1.743 -0.000 0.000) 1.743 4.348 ( 1.199 -0.000 0.000) 1.199 4.361 ( -2.747 0.000 0.000) 2.747 4.411 ( 2.224 -0.000 0.000) 2.224 4.531 ( -9.029 0.000 0.000) 9.029 4.557 ( -4.836 0.000 0.000) 4.836 4.576 ( -2.364 0.000 0.000) 2.364 4.631 ( -0.259 0.000 0.000) 0.259 4.677 ( 1.102 -0.000 0.000) 1.102 4.885 ( -1.049 0.000 0.000) 1.049 4.934 ( -3.111 0.000 0.000) 3.111 4.980 ( -3.326 0.000 0.000) 3.326 5.085 ( 2.034 -0.000 0.000) 2.034 5.135 ( -2.652 0.000 0.000) 2.652 5.248 ( -0.747 0.000 0.000) 0.747 5.348 ( -1.708 0.000 0.000) 1.708 5.439 ( -5.158 0.000 0.000) 5.158 5.618 ( -2.112 0.000 0.000) 2.112 5.673 ( -1.570 0.000 0.000) 1.570 5.738 ( 0.768 -0.000 0.000) 0.768 5.862 ( -4.410 0.000 0.000) 4.410 5.957 ( 1.087 -0.000 0.000) 1.087 5.996 ( 2.449 -0.000 0.000) 2.449 6.150 ( 16.725 -0.000 0.000) 16.725 6.178 ( 3.120 -0.000 0.000) 3.120 6.185 ( 1.639 -0.000 0.000) 1.639 6.189 ( 16.260 -0.000 0.000) 16.260 6.330 ( -1.658 0.000 0.000) 1.658 6.334 ( -0.420 0.000 0.000) 0.420 6.561 ( -0.916 0.000 0.000) 0.916 6.561 ( -1.024 0.000 0.000) 1.024 6.603 ( 11.122 -0.000 0.000) 11.122 6.833 ( -5.534 0.000 0.000) 5.534 6.843 ( -6.986 0.000 0.000) 6.986 6.846 ( 0.297 -0.000 0.000) 0.297 6.874 ( 0.518 -0.000 0.000) 0.518 7.123 ( 1.365 -0.000 0.000) 1.365 7.362 ( -0.516 0.000 0.000) 0.516 7.382 ( -0.371 0.000 0.000) 0.371 7.740 ( 4.763 -0.000 0.000) 4.763 7.832 ( 0.117 -0.000 0.000) 0.117 7.993 ( -0.353 0.000 0.000) 0.353 8.088 ( -0.579 0.000 0.000) 0.579 8.099 ( -0.496 0.000 0.000) 0.496 8.112 ( -0.623 0.000 0.000) 0.623 8.214 ( -1.870 0.000 0.000) 1.870 8.252 ( 0.355 -0.000 0.000) 0.355 8.389 ( 2.512 -0.000 0.000) 2.512 8.437 ( -1.049 0.000 0.000) 1.049 8.592 ( 2.020 -0.000 0.000) 2.020 8.671 ( 0.803 -0.000 0.000) 0.803 8.860 ( 1.726 -0.000 0.000) 1.726 9.075 ( -2.605 0.000 0.000) 2.605 ======================= Grid point 20 (14/42) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 20.220 -15.539 0.000) 25.501 0.904 ( 22.792 -7.272 0.000) 23.924 1.371 ( 13.474 -3.268 0.000) 13.865 1.442 ( 21.735 -14.209 0.000) 25.968 1.475 ( 0.188 -2.895 0.000) 2.901 1.572 ( -2.035 -0.894 0.000) 2.223 1.605 ( 10.621 -9.309 0.000) 14.123 1.669 ( -14.044 -9.824 0.000) 17.139 1.714 ( -6.290 -3.292 0.000) 7.100 1.819 ( -2.219 -1.537 0.000) 2.699 1.853 ( 2.448 -0.449 0.000) 2.488 1.882 ( -3.624 0.277 0.000) 3.635 1.950 ( 0.792 5.481 0.000) 5.538 2.027 ( -1.662 0.244 0.000) 1.680 2.091 ( -0.735 4.237 0.000) 4.301 2.102 ( -2.071 -2.396 0.000) 3.167 2.190 ( -1.841 -1.959 0.000) 2.688 2.244 ( -13.146 2.900 0.000) 13.462 2.275 ( -1.505 0.795 0.000) 1.702 2.368 ( 0.179 -6.084 0.000) 6.087 2.459 ( 1.401 -5.093 0.000) 5.283 2.563 ( -2.998 -4.526 0.000) 5.429 2.579 ( -0.243 1.822 0.000) 1.838 2.588 ( -0.334 -1.085 0.000) 1.135 2.652 ( -3.294 -2.161 0.000) 3.940 2.676 ( 0.016 6.023 0.000) 6.023 2.789 ( 1.154 4.014 0.000) 4.177 2.852 ( 2.404 2.515 0.000) 3.479 2.877 ( 2.120 4.245 0.000) 4.745 2.940 ( -1.455 0.049 0.000) 1.456 3.011 ( -6.245 1.082 0.000) 6.338 3.021 ( -2.591 1.116 0.000) 2.821 3.031 ( 0.158 3.551 0.000) 3.554 3.056 ( -3.488 -0.847 0.000) 3.589 3.189 ( -2.551 -2.546 0.000) 3.604 3.248 ( 0.220 4.712 0.000) 4.717 3.271 ( 4.394 -3.323 0.000) 5.509 3.310 ( 3.406 1.931 0.000) 3.915 3.327 ( 3.460 0.318 0.000) 3.474 3.420 ( 2.690 3.333 0.000) 4.283 3.469 ( 10.758 1.984 0.000) 10.939 3.557 ( 5.905 -4.603 0.000) 7.487 3.568 ( 0.008 0.737 0.000) 0.737 3.663 ( 0.085 3.863 0.000) 3.864 3.667 ( -1.802 -2.580 0.000) 3.147 3.675 ( -2.076 0.052 0.000) 2.077 3.689 ( -1.699 0.382 0.000) 1.741 3.717 ( -6.162 -3.782 0.000) 7.230 3.796 ( -0.470 -0.489 0.000) 0.679 3.855 ( -0.627 1.680 0.000) 1.794 3.863 ( -4.018 -1.917 0.000) 4.451 3.958 ( -4.755 1.343 0.000) 4.941 4.031 ( -1.282 -2.103 0.000) 2.463 4.103 ( 3.422 1.711 0.000) 3.826 4.172 ( 1.827 -2.084 0.000) 2.772 4.188 ( 1.287 2.385 0.000) 2.710 4.240 ( 1.198 3.319 0.000) 3.529 4.365 ( -1.847 3.092 0.000) 3.602 4.480 ( -4.069 -4.430 0.000) 6.015 4.501 ( -6.746 -1.159 0.000) 6.845 4.513 ( -1.730 0.779 0.000) 1.898 4.523 ( -3.869 0.343 0.000) 3.884 4.722 ( 0.457 -8.020 0.000) 8.033 4.766 ( 0.657 -6.318 0.000) 6.352 4.919 ( -0.573 0.249 0.000) 0.625 4.933 ( 0.211 -4.042 0.000) 4.047 4.942 ( -0.898 0.464 0.000) 1.011 5.048 ( 1.216 3.584 0.000) 3.784 5.156 ( -2.594 -3.037 0.000) 3.994 5.210 ( -1.642 3.558 0.000) 3.918 5.360 ( -0.395 -1.922 0.000) 1.962 5.434 ( -2.384 -2.513 0.000) 3.464 5.600 ( -1.894 0.417 0.000) 1.939 5.658 ( -1.285 0.525 0.000) 1.388 5.719 ( 1.406 2.263 0.000) 2.664 5.809 ( -1.946 2.820 0.000) 3.426 5.991 ( 0.418 -2.363 0.000) 2.399 6.024 ( 3.388 -0.860 0.000) 3.496 6.133 ( 7.832 3.104 0.000) 8.425 6.144 ( 7.994 2.583 0.000) 8.401 6.289 ( -4.059 2.367 0.000) 4.699 6.326 ( -4.145 1.185 0.000) 4.311 6.356 ( 9.927 -6.290 0.000) 11.752 6.382 ( 10.828 -6.237 0.000) 12.496 6.529 ( -0.573 2.770 0.000) 2.829 6.550 ( 0.012 0.667 0.000) 0.667 6.643 ( 5.900 1.096 0.000) 6.001 6.744 ( 1.596 6.084 0.000) 6.290 6.783 ( -2.748 1.158 0.000) 2.982 6.799 ( -3.907 1.099 0.000) 4.059 6.919 ( -1.282 -2.982 0.000) 3.246 7.167 ( -2.867 -1.392 0.000) 3.188 7.343 ( -0.444 1.610 0.000) 1.670 7.364 ( -0.472 1.789 0.000) 1.850 7.723 ( 3.515 4.781 0.000) 5.935 7.850 ( -0.097 -1.774 0.000) 1.777 8.012 ( 0.434 -0.301 0.000) 0.528 8.060 ( -1.126 3.287 0.000) 3.475 8.099 ( -0.439 -1.451 0.000) 1.516 8.113 ( -0.538 -1.086 0.000) 1.212 8.197 ( -1.752 0.321 0.000) 1.781 8.286 ( 0.079 -3.255 0.000) 3.256 8.389 ( 1.588 1.482 0.000) 2.172 8.435 ( -0.238 -0.190 0.000) 0.304 8.593 ( 5.702 9.838 0.000) 11.371 8.602 ( 1.589 0.087 0.000) 1.592 8.726 ( 1.655 6.050 0.000) 6.272 9.095 ( -3.724 0.921 0.000) 3.836 ======================= Grid point 21 (15/42) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 14.970 -14.374 0.000) 20.754 1.286 ( 17.494 -19.000 0.000) 25.828 1.541 ( -1.012 -4.749 0.000) 4.856 1.563 ( -0.553 -0.704 0.000) 0.895 1.578 ( 8.793 -9.899 0.000) 13.240 1.627 ( -11.738 -7.030 0.000) 13.682 1.775 ( -5.144 -9.508 0.000) 10.810 1.809 ( -0.183 -4.081 0.000) 4.085 1.827 ( -1.312 -0.980 0.000) 1.637 1.833 ( -0.716 -1.582 0.000) 1.737 1.899 ( -2.055 -1.287 0.000) 2.425 1.925 ( 6.728 -5.011 0.000) 8.389 1.932 ( 2.385 -7.592 0.000) 7.958 2.027 ( -4.205 -2.470 0.000) 4.877 2.037 ( 0.428 0.975 0.000) 1.065 2.142 ( -5.189 -2.180 0.000) 5.629 2.144 ( -7.103 -1.827 0.000) 7.334 2.276 ( 2.409 -0.650 0.000) 2.495 2.313 ( 4.401 -10.306 0.000) 11.206 2.437 ( 0.831 0.314 0.000) 0.888 2.501 ( 1.505 1.672 0.000) 2.249 2.503 ( 1.304 10.887 0.000) 10.965 2.571 ( -1.986 2.624 0.000) 3.290 2.611 ( -0.413 0.815 0.000) 0.914 2.632 ( 0.325 -8.125 0.000) 8.132 2.702 ( 0.545 5.630 0.000) 5.657 2.734 ( -3.122 -7.948 0.000) 8.539 2.770 ( 2.464 6.225 0.000) 6.695 2.795 ( -1.152 7.015 0.000) 7.109 2.837 ( -1.715 5.257 0.000) 5.530 2.955 ( -3.928 3.162 0.000) 5.043 2.971 ( -1.002 0.806 0.000) 1.286 2.996 ( 0.494 2.700 0.000) 2.744 3.055 ( -4.875 -1.728 0.000) 5.172 3.152 ( 1.204 3.668 0.000) 3.861 3.217 ( -2.906 1.136 0.000) 3.121 3.238 ( 2.512 6.852 0.000) 7.298 3.311 ( -0.736 1.312 0.000) 1.504 3.313 ( -0.318 -0.960 0.000) 1.011 3.459 ( 9.950 -0.151 0.000) 9.951 3.463 ( 5.137 4.720 0.000) 6.976 3.534 ( 2.402 4.635 0.000) 5.221 3.599 ( 0.059 1.118 0.000) 1.120 3.629 ( 1.033 0.564 0.000) 1.177 3.651 ( -0.290 0.682 0.000) 0.741 3.701 ( -0.655 -0.050 0.000) 0.656 3.738 ( 1.679 -3.992 0.000) 4.330 3.766 ( -1.548 1.741 0.000) 2.330 3.775 ( -4.652 -7.679 0.000) 8.978 3.823 ( -0.915 1.193 0.000) 1.504 3.828 ( -5.785 -0.543 0.000) 5.811 3.976 ( -2.607 -3.611 0.000) 4.454 4.051 ( -1.283 -0.521 0.000) 1.385 4.102 ( -4.192 4.408 0.000) 6.083 4.109 ( 7.163 0.890 0.000) 7.218 4.233 ( 0.931 -3.280 0.000) 3.410 4.246 ( 2.030 -1.732 0.000) 2.668 4.324 ( -4.243 -0.812 0.000) 4.320 4.445 ( -4.369 2.050 0.000) 4.826 4.475 ( 1.099 -0.913 0.000) 1.429 4.547 ( -2.106 -4.795 0.000) 5.237 4.576 ( -6.068 -5.453 0.000) 8.158 4.870 ( -0.013 -5.241 0.000) 5.241 4.878 ( 0.239 -2.913 0.000) 2.923 4.929 ( 2.401 -1.351 0.000) 2.754 4.931 ( 0.717 -2.597 0.000) 2.694 4.989 ( 0.155 2.418 0.000) 2.422 5.053 ( 0.419 -4.582 0.000) 4.601 5.137 ( -0.928 0.147 0.000) 0.939 5.222 ( -1.410 -5.291 0.000) 5.475 5.391 ( 0.581 -0.547 0.000) 0.798 5.481 ( 0.369 -2.226 0.000) 2.256 5.594 ( -0.785 -0.852 0.000) 1.158 5.635 ( -1.687 0.921 0.000) 1.922 5.689 ( 2.165 1.933 0.000) 2.903 5.739 ( -0.411 3.688 0.000) 3.711 6.034 ( 0.557 -1.160 0.000) 1.287 6.051 ( 3.826 0.771 0.000) 3.903 6.126 ( -0.037 2.127 0.000) 2.128 6.165 ( 2.643 1.094 0.000) 2.861 6.209 ( 3.283 2.575 0.000) 4.173 6.246 ( 0.946 3.183 0.000) 3.321 6.446 ( -3.778 3.060 0.000) 4.862 6.493 ( -1.681 5.145 0.000) 5.412 6.525 ( 5.860 -2.787 0.000) 6.490 6.540 ( 5.107 -3.531 0.000) 6.209 6.635 ( 2.390 1.276 0.000) 2.709 6.675 ( -0.273 1.506 0.000) 1.531 6.782 ( 1.710 -1.388 0.000) 2.202 6.788 ( 1.113 -1.369 0.000) 1.764 6.943 ( -2.928 -1.234 0.000) 3.177 7.128 ( -3.319 2.889 0.000) 4.400 7.300 ( -0.278 2.646 0.000) 2.661 7.312 ( -0.127 3.263 0.000) 3.265 7.608 ( 0.486 8.134 0.000) 8.148 7.892 ( -0.486 -2.722 0.000) 2.765 7.894 ( 1.667 10.737 0.000) 10.865 8.052 ( -0.842 -0.201 0.000) 0.866 8.134 ( -0.142 -2.270 0.000) 2.274 8.143 ( -0.890 -2.512 0.000) 2.665 8.193 ( -1.166 -0.987 0.000) 1.528 8.361 ( 0.110 1.443 0.000) 1.447 8.365 ( -0.190 -4.744 0.000) 4.748 8.433 ( 0.245 0.565 0.000) 0.616 8.468 ( 6.794 7.035 0.000) 9.780 8.620 ( 1.318 -1.429 0.000) 1.944 8.643 ( -2.305 3.106 0.000) 3.868 8.999 ( -1.997 6.587 0.000) 6.883 ======================= Grid point 22 (16/42) ======================= q-point: ( 0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 4.258 -5.530 0.000) 6.979 1.589 ( 0.298 -4.608 0.000) 4.618 1.609 ( 4.407 -9.478 0.000) 10.453 1.722 ( -8.654 -8.666 0.000) 12.247 1.743 ( 9.750 -11.284 0.000) 14.913 1.797 ( -0.859 2.580 0.000) 2.719 1.799 ( 3.486 -8.428 0.000) 9.120 1.813 ( 1.652 -0.822 0.000) 1.845 1.865 ( -2.510 -2.553 0.000) 3.580 1.919 ( -0.143 -0.956 0.000) 0.966 1.952 ( 2.215 -7.189 0.000) 7.522 2.011 ( -0.997 2.234 0.000) 2.447 2.040 ( 1.031 -5.788 0.000) 5.879 2.059 ( -0.490 -2.817 0.000) 2.859 2.071 ( -8.710 -4.193 0.000) 9.667 2.175 ( -1.422 -1.095 0.000) 1.795 2.198 ( -5.522 -10.436 0.000) 11.807 2.311 ( 2.504 -0.695 0.000) 2.599 2.341 ( 0.678 3.541 0.000) 3.605 2.373 ( -1.123 4.429 0.000) 4.569 2.460 ( 1.015 0.739 0.000) 1.255 2.512 ( 1.297 -3.859 0.000) 4.071 2.545 ( 4.068 6.086 0.000) 7.321 2.550 ( -0.154 -1.620 0.000) 1.627 2.580 ( 0.107 7.373 0.000) 7.374 2.623 ( 1.143 7.329 0.000) 7.418 2.681 ( -6.833 3.569 0.000) 7.709 2.773 ( 1.312 2.021 0.000) 2.410 2.778 ( 3.282 -4.963 0.000) 5.951 2.836 ( -2.872 -3.710 0.000) 4.691 2.879 ( -3.181 2.006 0.000) 3.760 2.924 ( 0.941 3.620 0.000) 3.740 2.947 ( -0.230 3.563 0.000) 3.570 3.064 ( 2.364 -0.543 0.000) 2.425 3.127 ( -0.805 2.264 0.000) 2.403 3.133 ( 2.664 0.143 0.000) 2.668 3.175 ( -3.754 0.446 0.000) 3.781 3.251 ( -0.517 3.315 0.000) 3.355 3.323 ( -0.703 -0.077 0.000) 0.707 3.346 ( 0.594 7.316 0.000) 7.340 3.463 ( 5.270 5.190 0.000) 7.397 3.504 ( 3.066 1.409 0.000) 3.375 3.597 ( -1.487 1.598 0.000) 2.182 3.599 ( 0.447 -0.541 0.000) 0.702 3.653 ( -1.307 -1.388 0.000) 1.907 3.683 ( 0.613 1.309 0.000) 1.445 3.749 ( 2.956 0.009 0.000) 2.956 3.785 ( -1.151 1.875 0.000) 2.200 3.795 ( -3.683 -2.201 0.000) 4.291 3.821 ( -1.185 0.355 0.000) 1.237 3.893 ( -1.167 -5.491 0.000) 5.614 4.016 ( -1.709 -1.813 0.000) 2.491 4.020 ( -0.562 3.490 0.000) 3.535 4.054 ( -2.884 -3.714 0.000) 4.702 4.142 ( 7.828 1.837 0.000) 8.041 4.286 ( -1.784 -2.349 0.000) 2.949 4.318 ( 1.432 -4.344 0.000) 4.574 4.320 ( -3.649 -1.552 0.000) 3.965 4.416 ( -0.660 -0.774 0.000) 1.017 4.482 ( -2.047 1.837 0.000) 2.751 4.646 ( -0.827 -4.998 0.000) 5.066 4.689 ( 1.887 -9.888 0.000) 10.066 4.859 ( 0.533 2.566 0.000) 2.621 4.885 ( -0.869 1.405 0.000) 1.652 4.973 ( -1.389 -1.941 0.000) 2.387 4.992 ( -0.276 -2.541 0.000) 2.556 5.026 ( 0.674 -3.485 0.000) 3.549 5.121 ( -0.676 -5.078 0.000) 5.123 5.210 ( 1.978 -3.464 0.000) 3.989 5.320 ( 0.975 -4.385 0.000) 4.492 5.378 ( -1.128 1.398 0.000) 1.796 5.511 ( 0.707 -0.555 0.000) 0.899 5.592 ( -0.624 0.941 0.000) 1.129 5.629 ( -0.393 -1.470 0.000) 1.521 5.656 ( 0.549 3.071 0.000) 3.120 5.681 ( 0.729 1.750 0.000) 1.896 5.988 ( -1.616 4.672 0.000) 4.944 6.017 ( -0.331 4.726 0.000) 4.738 6.114 ( -1.530 -2.834 0.000) 3.220 6.127 ( -1.798 -0.883 0.000) 2.003 6.237 ( 10.854 1.745 0.000) 10.993 6.256 ( 11.267 3.760 0.000) 11.878 6.362 ( -7.374 1.094 0.000) 7.454 6.376 ( -5.928 2.949 0.000) 6.620 6.473 ( -2.282 6.028 0.000) 6.446 6.510 ( -3.617 4.691 0.000) 5.923 6.710 ( 4.499 -3.115 0.000) 5.472 6.719 ( 3.845 -2.258 0.000) 4.459 6.825 ( 0.676 -1.541 0.000) 1.683 6.840 ( 1.243 -2.286 0.000) 2.602 6.960 ( -1.409 -2.984 0.000) 3.300 7.046 ( -1.999 3.030 0.000) 3.630 7.237 ( 0.058 3.947 0.000) 3.948 7.243 ( 0.034 3.877 0.000) 3.877 7.471 ( -1.156 4.446 0.000) 4.594 7.692 ( 1.048 10.181 0.000) 10.234 7.943 ( -0.238 -2.925 0.000) 2.935 8.031 ( -0.210 1.639 0.000) 1.652 8.178 ( 0.180 -2.269 0.000) 2.276 8.180 ( -0.386 -1.443 0.000) 1.493 8.216 ( -0.743 -1.935 0.000) 2.073 8.354 ( 0.134 -0.591 0.000) 0.606 8.391 ( 2.100 4.532 0.000) 4.995 8.408 ( 0.266 1.898 0.000) 1.917 8.455 ( -0.413 -4.441 0.000) 4.460 8.590 ( -0.727 1.326 0.000) 1.512 8.682 ( 0.952 -4.468 0.000) 4.568 8.842 ( -1.155 8.629 0.000) 8.706 ======================= Grid point 23 (17/42) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.000 2.891 0.000) 2.891 1.613 ( 0.000 4.031 0.000) 4.031 1.661 ( 0.000 7.516 0.000) 7.516 1.748 ( 0.000 1.977 0.000) 1.977 1.750 ( 0.000 1.990 0.000) 1.990 1.788 ( -0.000 -0.128 0.000) 0.128 1.826 ( 0.000 10.220 0.000) 10.220 1.882 ( -0.000 -0.649 0.000) 0.649 1.930 ( -0.000 -6.186 0.000) 6.186 1.949 ( 0.000 0.505 0.000) 0.505 2.009 ( -0.000 -4.183 0.000) 4.183 2.038 ( 0.000 0.991 0.000) 0.991 2.094 ( -0.000 -4.378 0.000) 4.378 2.107 ( -0.000 -2.151 0.000) 2.151 2.169 ( 0.000 2.135 0.000) 2.135 2.218 ( -0.000 -7.417 0.000) 7.417 2.268 ( 0.000 2.830 0.000) 2.830 2.273 ( 0.000 1.642 0.000) 1.642 2.363 ( -0.000 -5.319 0.000) 5.319 2.373 ( -0.000 -3.975 0.000) 3.975 2.451 ( 0.000 4.782 0.000) 4.782 2.495 ( 0.000 2.213 0.000) 2.213 2.497 ( 0.000 2.721 0.000) 2.721 2.542 ( -0.000 -7.684 0.000) 7.684 2.603 ( 0.000 1.426 0.000) 1.426 2.604 ( -0.000 -2.636 0.000) 2.636 2.658 ( -0.000 -12.112 0.000) 12.112 2.679 ( 0.000 7.884 0.000) 7.884 2.803 ( 0.000 5.896 0.000) 5.896 2.829 ( 0.000 2.909 0.000) 2.909 2.857 ( 0.000 1.085 0.000) 1.085 2.858 ( -0.000 -1.422 0.000) 1.422 2.952 ( -0.000 -4.656 0.000) 4.656 3.102 ( -0.000 -3.374 0.000) 3.374 3.136 ( 0.000 1.679 0.000) 1.679 3.162 ( -0.000 -1.804 0.000) 1.804 3.166 ( -0.000 -3.052 0.000) 3.052 3.187 ( 0.000 3.403 0.000) 3.403 3.258 ( 0.000 1.587 0.000) 1.587 3.322 ( -0.000 -0.635 0.000) 0.635 3.374 ( 0.000 3.950 0.000) 3.950 3.477 ( 0.000 2.991 0.000) 2.991 3.576 ( 0.000 0.026 0.000) 0.026 3.594 ( 0.000 1.285 0.000) 1.285 3.663 ( 0.000 0.594 0.000) 0.594 3.682 ( -0.000 -1.826 0.000) 1.826 3.755 ( 0.000 1.705 0.000) 1.705 3.757 ( 0.000 0.442 0.000) 0.442 3.830 ( -0.000 -2.554 0.000) 2.554 3.847 ( -0.000 -5.785 0.000) 5.785 3.918 ( 0.000 6.642 0.000) 6.642 3.962 ( -0.000 -2.444 0.000) 2.444 4.060 ( -0.000 -2.956 0.000) 2.956 4.126 ( 0.000 1.997 0.000) 1.997 4.135 ( -0.000 -4.410 0.000) 4.410 4.288 ( 0.000 1.855 0.000) 1.855 4.358 ( -0.000 -3.277 0.000) 3.277 4.395 ( 0.000 4.670 0.000) 4.670 4.412 ( -0.000 -4.480 0.000) 4.480 4.421 ( 0.000 0.970 0.000) 0.970 4.729 ( -0.000 -2.620 0.000) 2.620 4.813 ( 0.000 2.449 0.000) 2.449 4.833 ( 0.000 2.698 0.000) 2.698 4.886 ( -0.000 -7.337 0.000) 7.337 5.011 ( -0.000 -1.871 0.000) 1.871 5.032 ( -0.000 -2.137 0.000) 2.137 5.038 ( 0.000 2.689 0.000) 2.689 5.174 ( 0.000 1.223 0.000) 1.223 5.255 ( -0.000 -1.376 0.000) 1.376 5.321 ( 0.000 2.707 0.000) 2.707 5.391 ( -0.000 -1.608 0.000) 1.608 5.499 ( 0.000 2.240 0.000) 2.240 5.591 ( -0.000 -1.360 0.000) 1.360 5.610 ( 0.000 1.637 0.000) 1.637 5.671 ( -0.000 -3.164 0.000) 3.164 5.678 ( -0.000 -1.397 0.000) 1.397 5.894 ( 0.000 4.547 0.000) 4.547 5.910 ( 0.000 5.833 0.000) 5.833 6.179 ( -0.000 -4.631 0.000) 4.631 6.184 ( -0.000 -4.782 0.000) 4.782 6.214 ( 0.000 1.911 0.000) 1.911 6.254 ( -0.000 -0.148 0.000) 0.148 6.331 ( 0.000 0.168 0.000) 0.168 6.334 ( 0.000 1.353 0.000) 1.353 6.345 ( 0.000 5.215 0.000) 5.215 6.395 ( 0.000 5.177 0.000) 5.177 6.718 ( 0.000 4.288 0.000) 4.288 6.721 ( 0.000 4.274 0.000) 4.274 6.847 ( -0.000 -0.787 0.000) 0.787 6.861 ( 0.000 0.601 0.000) 0.601 7.018 ( -0.000 -0.614 0.000) 0.614 7.047 ( -0.000 -6.202 0.000) 6.202 7.189 ( -0.000 -0.183 0.000) 0.183 7.190 ( 0.000 0.593 0.000) 0.593 7.460 ( -0.000 -3.526 0.000) 3.526 7.563 ( 0.000 3.556 0.000) 3.556 7.997 ( -0.000 -2.808 0.000) 2.808 7.998 ( 0.000 1.750 0.000) 1.750 8.188 ( 0.000 0.375 0.000) 0.375 8.218 ( -0.000 -1.835 0.000) 1.835 8.248 ( -0.000 -1.269 0.000) 1.269 8.323 ( 0.000 3.112 0.000) 3.112 8.369 ( 0.000 1.811 0.000) 1.811 8.370 ( -0.000 -0.628 0.000) 0.628 8.530 ( -0.000 -3.592 0.000) 3.592 8.577 ( 0.000 0.183 0.000) 0.183 8.672 ( 0.000 8.654 0.000) 8.654 8.793 ( -0.000 -6.642 0.000) 6.642 ======================= Grid point 28 (18/42) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 23.458 -0.000 0.000) 23.458 1.018 ( 23.270 -0.000 0.000) 23.270 1.361 ( -13.141 0.000 0.000) 13.141 1.469 ( 29.927 -0.000 0.000) 29.927 1.485 ( -2.650 0.000 0.000) 2.650 1.525 ( 11.930 -0.000 0.000) 11.930 1.553 ( -1.813 0.000 0.000) 1.813 1.564 ( 9.415 -0.000 0.000) 9.415 1.606 ( -14.074 0.000 0.000) 14.074 1.788 ( -0.954 0.000 0.000) 0.954 1.852 ( 0.681 -0.000 0.000) 0.681 1.856 ( -4.499 0.000 0.000) 4.499 2.029 ( -0.608 0.000 0.000) 0.608 2.042 ( 0.879 -0.000 0.000) 0.879 2.073 ( -0.077 0.000 0.000) 0.077 2.150 ( -1.338 0.000 0.000) 1.338 2.167 ( -2.225 0.000 0.000) 2.225 2.193 ( -13.689 0.000 0.000) 13.689 2.232 ( -4.191 0.000 0.000) 4.191 2.302 ( 3.581 -0.000 0.000) 3.581 2.382 ( -7.610 0.000 0.000) 7.610 2.476 ( 0.187 -0.000 0.000) 0.187 2.567 ( -0.933 0.000 0.000) 0.933 2.589 ( -4.600 0.000 0.000) 4.600 2.630 ( -0.007 0.000 0.000) 0.007 2.740 ( 0.303 -0.000 0.000) 0.303 2.833 ( 0.490 -0.000 0.000) 0.490 2.905 ( 5.174 -0.000 0.000) 5.174 2.910 ( 0.540 -0.000 0.000) 0.540 2.938 ( 1.345 -0.000 0.000) 1.345 2.967 ( -7.533 0.000 0.000) 7.533 3.022 ( -1.683 0.000 0.000) 1.683 3.044 ( -0.785 0.000 0.000) 0.785 3.078 ( 0.302 -0.000 0.000) 0.302 3.130 ( -6.155 0.000 0.000) 6.155 3.281 ( 8.399 -0.000 0.000) 8.399 3.287 ( -0.728 0.000 0.000) 0.728 3.359 ( 4.634 -0.000 0.000) 4.634 3.369 ( 7.137 -0.000 0.000) 7.137 3.487 ( 1.801 -0.000 0.000) 1.801 3.514 ( -0.541 0.000 0.000) 0.541 3.533 ( -1.258 0.000 0.000) 1.258 3.572 ( 5.992 -0.000 0.000) 5.992 3.622 ( -4.908 0.000 0.000) 4.908 3.625 ( -2.043 0.000 0.000) 2.043 3.652 ( -1.433 0.000 0.000) 1.433 3.703 ( 0.082 -0.000 0.000) 0.082 3.742 ( 2.927 -0.000 0.000) 2.927 3.791 ( 1.139 -0.000 0.000) 1.139 3.815 ( -1.054 0.000 0.000) 1.054 3.866 ( -1.437 0.000 0.000) 1.437 3.949 ( -6.445 0.000 0.000) 6.445 3.999 ( -0.913 0.000 0.000) 0.913 4.145 ( 2.442 -0.000 0.000) 2.442 4.149 ( 0.062 -0.000 0.000) 0.062 4.214 ( 1.252 -0.000 0.000) 1.252 4.315 ( -4.047 0.000 0.000) 4.047 4.383 ( 3.906 -0.000 0.000) 3.906 4.423 ( -6.536 0.000 0.000) 6.536 4.441 ( 2.198 -0.000 0.000) 2.198 4.500 ( -3.904 0.000 0.000) 3.904 4.538 ( -3.468 0.000 0.000) 3.468 4.627 ( -0.279 0.000 0.000) 0.279 4.698 ( 1.795 -0.000 0.000) 1.795 4.869 ( -1.306 0.000 0.000) 1.306 4.924 ( 0.696 -0.000 0.000) 0.696 4.950 ( -1.504 0.000 0.000) 1.504 5.099 ( -2.639 0.000 0.000) 2.639 5.105 ( 1.124 -0.000 0.000) 1.124 5.244 ( 0.152 -0.000 0.000) 0.152 5.326 ( -1.518 0.000 0.000) 1.518 5.380 ( -3.758 0.000 0.000) 3.758 5.599 ( -0.994 0.000 0.000) 0.994 5.659 ( -0.690 0.000 0.000) 0.690 5.754 ( 1.674 -0.000 0.000) 1.674 5.814 ( -3.206 0.000 0.000) 3.206 5.976 ( 1.573 -0.000 0.000) 1.573 6.024 ( 1.763 -0.000 0.000) 1.763 6.204 ( 1.399 -0.000 0.000) 1.399 6.212 ( 2.092 -0.000 0.000) 2.092 6.305 ( -2.117 0.000 0.000) 2.117 6.329 ( -0.386 0.000 0.000) 0.386 6.355 ( 15.423 -0.000 0.000) 15.423 6.387 ( 14.696 -0.000 0.000) 14.696 6.549 ( -0.869 0.000 0.000) 0.869 6.551 ( -0.560 0.000 0.000) 0.560 6.664 ( -4.242 0.000 0.000) 4.242 6.737 ( -9.638 0.000 0.000) 9.638 6.793 ( 1.510 -0.000 0.000) 1.510 6.850 ( 0.270 -0.000 0.000) 0.270 6.879 ( 0.328 -0.000 0.000) 0.328 7.138 ( 0.950 -0.000 0.000) 0.950 7.356 ( -0.366 0.000 0.000) 0.366 7.378 ( -0.264 0.000 0.000) 0.264 7.797 ( 3.741 -0.000 0.000) 3.741 7.833 ( 0.069 -0.000 0.000) 0.069 7.989 ( -0.220 0.000 0.000) 0.220 8.082 ( -0.352 0.000 0.000) 0.352 8.094 ( -0.206 0.000 0.000) 0.206 8.104 ( -0.569 0.000 0.000) 0.569 8.194 ( -1.255 0.000 0.000) 1.255 8.256 ( 0.259 -0.000 0.000) 0.259 8.418 ( 1.861 -0.000 0.000) 1.861 8.425 ( -0.731 0.000 0.000) 0.731 8.614 ( 1.234 -0.000 0.000) 1.234 8.680 ( 0.570 -0.000 0.000) 0.570 8.880 ( 1.191 -0.000 0.000) 1.191 9.045 ( -1.914 0.000 0.000) 1.914 ======================= Grid point 29 (19/42) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 21.544 -13.187 0.000) 25.260 1.188 ( 21.021 -4.424 0.000) 21.482 1.349 ( -17.115 -9.854 0.000) 19.749 1.457 ( -15.149 0.073 0.000) 15.150 1.501 ( -0.122 -2.754 0.000) 2.757 1.550 ( -0.564 -0.481 0.000) 0.741 1.604 ( 7.176 -3.855 0.000) 8.146 1.692 ( 2.272 -5.329 0.000) 5.793 1.753 ( 4.755 -5.045 0.000) 6.933 1.808 ( -1.196 -1.881 0.000) 2.229 1.879 ( 7.027 -5.325 0.000) 8.817 1.888 ( 2.391 -3.100 0.000) 3.915 1.968 ( 1.051 6.167 0.000) 6.256 2.010 ( -0.816 1.470 0.000) 1.681 2.083 ( -0.630 3.617 0.000) 3.672 2.089 ( -8.619 1.733 0.000) 8.791 2.093 ( -0.510 -1.721 0.000) 1.795 2.161 ( -2.367 -4.257 0.000) 4.871 2.249 ( -2.342 -2.645 0.000) 3.533 2.385 ( 1.806 -4.985 0.000) 5.302 2.440 ( -3.161 -8.659 0.000) 9.218 2.548 ( 1.086 -5.118 0.000) 5.232 2.581 ( -0.507 -1.744 0.000) 1.817 2.583 ( 0.184 2.140 0.000) 2.148 2.604 ( -3.432 -1.318 0.000) 3.676 2.681 ( 0.371 6.424 0.000) 6.434 2.805 ( 0.995 3.363 0.000) 3.507 2.873 ( 0.660 3.087 0.000) 3.157 2.895 ( 0.600 4.791 0.000) 4.828 2.932 ( 0.618 2.906 0.000) 2.971 2.935 ( -3.795 -1.077 0.000) 3.945 2.989 ( -2.031 2.302 0.000) 3.070 3.033 ( -0.706 0.664 0.000) 0.969 3.041 ( 0.709 2.982 0.000) 3.066 3.147 ( -2.469 -3.704 0.000) 4.451 3.272 ( 2.098 0.834 0.000) 2.258 3.326 ( 3.170 0.437 0.000) 3.200 3.332 ( -1.251 6.175 0.000) 6.300 3.343 ( 1.274 3.231 0.000) 3.473 3.494 ( 7.882 -2.398 0.000) 8.239 3.556 ( 2.278 0.211 0.000) 2.288 3.594 ( 2.366 0.023 0.000) 2.366 3.595 ( -4.767 -6.108 0.000) 7.748 3.618 ( -3.032 -2.580 0.000) 3.981 3.636 ( 1.092 -0.850 0.000) 1.384 3.664 ( -2.053 -2.062 0.000) 2.910 3.680 ( 1.758 1.986 0.000) 2.652 3.704 ( 3.257 4.636 0.000) 5.665 3.790 ( -0.390 1.149 0.000) 1.213 3.804 ( -5.841 1.334 0.000) 5.992 3.844 ( -0.822 1.279 0.000) 1.520 3.909 ( -2.050 -1.526 0.000) 2.556 4.017 ( -0.622 -1.927 0.000) 2.025 4.147 ( 2.760 -0.216 0.000) 2.769 4.187 ( 0.655 -2.732 0.000) 2.809 4.205 ( 1.220 5.567 0.000) 5.699 4.246 ( -0.274 0.381 0.000) 0.469 4.316 ( -4.156 4.542 0.000) 6.156 4.443 ( -1.376 -3.167 0.000) 3.453 4.455 ( -0.812 0.576 0.000) 0.995 4.485 ( -1.841 -0.899 0.000) 2.049 4.491 ( -1.383 0.840 0.000) 1.618 4.728 ( 0.335 -8.191 0.000) 8.198 4.775 ( 0.510 -5.744 0.000) 5.766 4.920 ( 0.331 0.400 0.000) 0.520 4.932 ( -0.147 0.082 0.000) 0.169 4.938 ( 0.048 -6.439 0.000) 6.439 5.060 ( 0.493 3.348 0.000) 3.384 5.129 ( -1.220 -2.979 0.000) 3.219 5.199 ( -0.321 4.559 0.000) 4.571 5.356 ( -0.168 -3.024 0.000) 3.029 5.410 ( -1.111 -4.324 0.000) 4.464 5.585 ( -0.514 0.510 0.000) 0.724 5.646 ( -0.569 0.941 0.000) 1.100 5.743 ( 2.271 2.028 0.000) 3.045 5.778 ( -2.665 1.679 0.000) 3.150 6.010 ( 1.589 -2.104 0.000) 2.637 6.066 ( 2.468 -2.519 0.000) 3.527 6.179 ( 0.050 3.117 0.000) 3.117 6.199 ( 0.831 2.190 0.000) 2.343 6.263 ( 0.033 2.138 0.000) 2.138 6.294 ( -0.509 2.363 0.000) 2.417 6.483 ( 7.562 -0.680 0.000) 7.593 6.523 ( 10.957 -3.811 0.000) 11.601 6.528 ( 2.477 0.188 0.000) 2.484 6.547 ( -0.331 0.612 0.000) 0.696 6.627 ( -7.109 -0.553 0.000) 7.131 6.666 ( -9.287 0.973 0.000) 9.338 6.785 ( 1.704 0.859 0.000) 1.908 6.807 ( 1.184 2.794 0.000) 3.034 6.910 ( -0.269 -1.574 0.000) 1.597 7.148 ( -0.492 0.359 0.000) 0.608 7.338 ( -0.228 1.613 0.000) 1.629 7.359 ( -0.219 1.804 0.000) 1.817 7.758 ( 1.611 5.918 0.000) 6.134 7.848 ( -0.116 -1.539 0.000) 1.544 8.013 ( -0.068 -2.155 0.000) 2.156 8.051 ( -0.313 4.689 0.000) 4.700 8.095 ( -0.153 -1.512 0.000) 1.520 8.109 ( -0.168 -0.877 0.000) 0.893 8.181 ( -0.664 0.283 0.000) 0.722 8.287 ( 0.006 -3.032 0.000) 3.032 8.403 ( 0.615 2.280 0.000) 2.361 8.432 ( -0.143 -0.694 0.000) 0.708 8.617 ( 0.647 0.119 0.000) 0.657 8.649 ( 2.818 3.925 0.000) 4.832 8.732 ( -0.395 10.516 0.000) 10.523 9.062 ( -1.350 0.708 0.000) 1.524 ======================= Grid point 30 (20/42) ======================= q-point: ( 0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -0.000 -8.020 0.000) 8.020 1.463 ( -0.000 -11.158 0.000) 11.158 1.475 ( -0.000 -9.794 0.000) 9.794 1.500 ( -0.000 -16.797 0.000) 16.797 1.561 ( -0.000 -1.033 0.000) 1.033 1.600 ( -0.000 -9.460 0.000) 9.460 1.736 ( -0.000 -6.616 0.000) 6.616 1.807 ( -0.000 -2.337 0.000) 2.337 1.813 ( -0.000 -8.160 0.000) 8.160 1.828 ( 0.000 0.575 0.000) 0.575 1.893 ( 0.000 0.009 0.000) 0.009 1.970 ( -0.000 -2.117 0.000) 2.117 1.977 ( 0.000 0.549 0.000) 0.549 1.977 ( -0.000 -4.143 0.000) 4.143 2.043 ( 0.000 0.624 0.000) 0.624 2.055 ( -0.000 -2.411 0.000) 2.411 2.140 ( -0.000 -2.671 0.000) 2.671 2.291 ( -0.000 -1.862 0.000) 1.862 2.347 ( -0.000 -11.266 0.000) 11.266 2.456 ( 0.000 0.667 0.000) 0.667 2.510 ( 0.000 11.035 0.000) 11.035 2.522 ( -0.000 -0.091 0.000) 0.091 2.535 ( 0.000 3.594 0.000) 3.594 2.613 ( -0.000 -1.292 0.000) 1.292 2.636 ( -0.000 -9.838 0.000) 9.838 2.705 ( 0.000 7.527 0.000) 7.527 2.710 ( -0.000 -7.623 0.000) 7.623 2.784 ( 0.000 6.991 0.000) 6.991 2.790 ( 0.000 8.161 0.000) 8.161 2.824 ( 0.000 4.171 0.000) 4.171 2.926 ( 0.000 3.342 0.000) 3.342 2.962 ( -0.000 -1.789 0.000) 1.789 3.001 ( 0.000 2.594 0.000) 2.594 3.022 ( -0.000 -0.677 0.000) 0.677 3.165 ( 0.000 0.322 0.000) 0.322 3.193 ( 0.000 5.475 0.000) 5.475 3.262 ( 0.000 6.857 0.000) 6.857 3.298 ( 0.000 2.402 0.000) 2.402 3.310 ( -0.000 -1.512 0.000) 1.512 3.491 ( 0.000 6.747 0.000) 6.747 3.553 ( 0.000 3.013 0.000) 3.013 3.560 ( 0.000 2.128 0.000) 2.128 3.606 ( -0.000 -0.265 0.000) 0.265 3.612 ( 0.000 2.070 0.000) 2.070 3.648 ( 0.000 1.340 0.000) 1.340 3.690 ( -0.000 -0.901 0.000) 0.901 3.745 ( -0.000 -8.745 0.000) 8.745 3.749 ( -0.000 -2.349 0.000) 2.349 3.758 ( -0.000 -0.079 0.000) 0.079 3.779 ( -0.000 -3.624 0.000) 3.624 3.816 ( 0.000 1.503 0.000) 1.503 3.961 ( -0.000 -3.204 0.000) 3.204 4.043 ( -0.000 -0.522 0.000) 0.522 4.069 ( 0.000 6.306 0.000) 6.306 4.194 ( -0.000 -3.345 0.000) 3.345 4.229 ( 0.000 2.672 0.000) 2.672 4.262 ( -0.000 -1.510 0.000) 1.510 4.264 ( -0.000 -3.899 0.000) 3.899 4.419 ( 0.000 1.708 0.000) 1.708 4.491 ( -0.000 -0.476 0.000) 0.476 4.525 ( -0.000 -6.056 0.000) 6.056 4.535 ( -0.000 -5.253 0.000) 5.253 4.874 ( -0.000 -5.632 0.000) 5.632 4.879 ( -0.000 -3.399 0.000) 3.399 4.930 ( -0.000 -1.445 0.000) 1.445 4.948 ( -0.000 -1.899 0.000) 1.899 4.994 ( 0.000 2.320 0.000) 2.320 5.049 ( -0.000 -2.235 0.000) 2.235 5.136 ( -0.000 -2.002 0.000) 2.002 5.211 ( -0.000 -5.765 0.000) 5.765 5.395 ( -0.000 -0.471 0.000) 0.471 5.483 ( -0.000 -2.769 0.000) 2.769 5.592 ( -0.000 -1.611 0.000) 1.611 5.619 ( 0.000 1.551 0.000) 1.551 5.717 ( 0.000 1.861 0.000) 1.861 5.723 ( 0.000 3.016 0.000) 3.016 6.058 ( -0.000 -2.278 0.000) 2.278 6.085 ( 0.000 5.565 0.000) 5.565 6.110 ( -0.000 -0.387 0.000) 0.387 6.121 ( 0.000 5.221 0.000) 5.221 6.267 ( -0.000 -1.810 0.000) 1.810 6.293 ( -0.000 -1.970 0.000) 1.970 6.405 ( 0.000 5.908 0.000) 5.908 6.468 ( 0.000 7.231 0.000) 7.231 6.563 ( 0.000 3.169 0.000) 3.169 6.577 ( 0.000 2.850 0.000) 2.850 6.648 ( -0.000 -4.685 0.000) 4.685 6.664 ( -0.000 -4.405 0.000) 4.405 6.798 ( -0.000 -1.341 0.000) 1.341 6.801 ( -0.000 -1.562 0.000) 1.562 6.922 ( -0.000 -0.578 0.000) 0.578 7.106 ( 0.000 3.463 0.000) 3.463 7.298 ( 0.000 2.537 0.000) 2.537 7.311 ( 0.000 3.120 0.000) 3.120 7.611 ( 0.000 9.128 0.000) 9.128 7.888 ( -0.000 -2.657 0.000) 2.657 7.904 ( 0.000 10.427 0.000) 10.427 8.047 ( -0.000 -0.449 0.000) 0.449 8.133 ( -0.000 -2.362 0.000) 2.362 8.137 ( -0.000 -2.376 0.000) 2.376 8.185 ( -0.000 -0.981 0.000) 0.981 8.362 ( 0.000 1.594 0.000) 1.594 8.363 ( -0.000 -4.777 0.000) 4.777 8.435 ( 0.000 0.593 0.000) 0.593 8.525 ( 0.000 8.882 0.000) 8.882 8.615 ( 0.000 1.972 0.000) 1.972 8.629 ( -0.000 -1.540 0.000) 1.540 8.986 ( 0.000 6.440 0.000) 6.440 ======================= Grid point 39 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -0.000 0.000 0.000) 0.000 1.111 ( 0.000 -0.000 0.000) 0.000 1.220 ( -0.000 0.000 0.000) 0.000 1.458 ( 0.000 -0.000 0.000) 0.000 1.472 ( 0.000 -0.000 0.000) 0.000 1.542 ( 0.000 -0.000 0.000) 0.000 1.601 ( 0.000 -0.000 0.000) 0.000 1.665 ( 0.000 -0.000 0.000) 0.000 1.699 ( 0.000 -0.000 0.000) 0.000 1.787 ( -0.000 0.000 0.000) 0.000 1.821 ( 0.000 -0.000 0.000) 0.000 1.857 ( 0.000 -0.000 0.000) 0.000 2.026 ( 0.000 -0.000 0.000) 0.000 2.047 ( -0.000 0.000 0.000) 0.000 2.074 ( 0.000 -0.000 0.000) 0.000 2.084 ( 0.000 -0.000 0.000) 0.000 2.141 ( 0.000 -0.000 0.000) 0.000 2.155 ( 0.000 -0.000 0.000) 0.000 2.166 ( -0.000 0.000 0.000) 0.000 2.332 ( 0.000 -0.000 0.000) 0.000 2.336 ( 0.000 -0.000 0.000) 0.000 2.482 ( 0.000 -0.000 0.000) 0.000 2.548 ( 0.000 -0.000 0.000) 0.000 2.560 ( 0.000 -0.000 0.000) 0.000 2.630 ( 0.000 -0.000 0.000) 0.000 2.742 ( 0.000 -0.000 0.000) 0.000 2.838 ( 0.000 -0.000 0.000) 0.000 2.911 ( 0.000 -0.000 0.000) 0.000 2.918 ( 0.000 -0.000 0.000) 0.000 2.943 ( 0.000 -0.000 0.000) 0.000 2.957 ( 0.000 -0.000 0.000) 0.000 3.012 ( 0.000 -0.000 0.000) 0.000 3.039 ( 0.000 -0.000 0.000) 0.000 3.070 ( 0.000 -0.000 0.000) 0.000 3.085 ( 0.000 -0.000 0.000) 0.000 3.285 ( 0.000 -0.000 0.000) 0.000 3.350 ( -0.000 0.000 0.000) 0.000 3.395 ( 0.000 -0.000 0.000) 0.000 3.434 ( 0.000 -0.000 0.000) 0.000 3.475 ( 0.000 -0.000 0.000) 0.000 3.490 ( 0.000 -0.000 0.000) 0.000 3.508 ( 0.000 -0.000 0.000) 0.000 3.585 ( 0.000 -0.000 0.000) 0.000 3.613 ( 0.000 -0.000 0.000) 0.000 3.635 ( 0.000 -0.000 0.000) 0.000 3.649 ( 0.000 -0.000 0.000) 0.000 3.704 ( 0.000 -0.000 0.000) 0.000 3.784 ( 0.000 -0.000 0.000) 0.000 3.799 ( 0.000 -0.000 0.000) 0.000 3.799 ( 0.000 -0.000 0.000) 0.000 3.853 ( -0.000 0.000 0.000) 0.000 3.888 ( 0.000 -0.000 0.000) 0.000 3.993 ( 0.000 -0.000 0.000) 0.000 4.145 ( 0.000 -0.000 0.000) 0.000 4.162 ( 0.000 -0.000 0.000) 0.000 4.226 ( 0.000 -0.000 0.000) 0.000 4.282 ( 0.000 -0.000 0.000) 0.000 4.382 ( 0.000 -0.000 0.000) 0.000 4.419 ( 0.000 -0.000 0.000) 0.000 4.463 ( 0.000 -0.000 0.000) 0.000 4.467 ( -0.000 0.000 0.000) 0.000 4.506 ( 0.000 -0.000 0.000) 0.000 4.625 ( 0.000 -0.000 0.000) 0.000 4.711 ( 0.000 -0.000 0.000) 0.000 4.859 ( 0.000 -0.000 0.000) 0.000 4.932 ( 0.000 -0.000 0.000) 0.000 4.941 ( 0.000 -0.000 0.000) 0.000 5.080 ( 0.000 -0.000 0.000) 0.000 5.113 ( 0.000 -0.000 0.000) 0.000 5.247 ( 0.000 -0.000 0.000) 0.000 5.315 ( 0.000 -0.000 0.000) 0.000 5.354 ( 0.000 -0.000 0.000) 0.000 5.592 ( 0.000 -0.000 0.000) 0.000 5.655 ( 0.000 -0.000 0.000) 0.000 5.779 ( -0.000 0.000 0.000) 0.000 5.780 ( 0.000 -0.000 0.000) 0.000 5.988 ( 0.000 -0.000 0.000) 0.000 6.035 ( 0.000 -0.000 0.000) 0.000 6.215 ( 0.000 -0.000 0.000) 0.000 6.226 ( 0.000 -0.000 0.000) 0.000 6.288 ( 0.000 -0.000 0.000) 0.000 6.326 ( 0.000 -0.000 0.000) 0.000 6.506 ( 0.000 -0.000 0.000) 0.000 6.520 ( -0.000 0.000 0.000) 0.000 6.543 ( 0.000 -0.000 0.000) 0.000 6.548 ( 0.000 -0.000 0.000) 0.000 6.572 ( 0.000 -0.000 0.000) 0.000 6.637 ( 0.000 -0.000 0.000) 0.000 6.816 ( 0.000 -0.000 0.000) 0.000 6.852 ( 0.000 -0.000 0.000) 0.000 6.882 ( 0.000 -0.000 0.000) 0.000 7.144 ( 0.000 -0.000 0.000) 0.000 7.354 ( 0.000 -0.000 0.000) 0.000 7.376 ( 0.000 -0.000 0.000) 0.000 7.822 ( 0.000 -0.000 0.000) 0.000 7.834 ( 0.000 -0.000 0.000) 0.000 7.988 ( 0.000 -0.000 0.000) 0.000 8.080 ( 0.000 -0.000 0.000) 0.000 8.093 ( 0.000 -0.000 0.000) 0.000 8.100 ( 0.000 -0.000 0.000) 0.000 8.185 ( 0.000 -0.000 0.000) 0.000 8.258 ( 0.000 -0.000 0.000) 0.000 8.420 ( 0.000 -0.000 0.000) 0.000 8.431 ( 0.000 -0.000 0.000) 0.000 8.621 ( 0.000 -0.000 0.000) 0.000 8.684 ( 0.000 -0.000 0.000) 0.000 8.888 ( 0.000 -0.000 0.000) 0.000 9.032 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 69 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 0.000 0.000 18.011) 18.011 0.489 ( 0.000 0.000 20.898) 20.898 0.778 ( 0.000 0.000 -13.544) 13.544 0.894 ( 0.000 0.000 8.490) 8.490 0.907 ( 0.000 0.000 15.719) 15.719 1.549 ( 0.000 0.000 6.463) 6.463 1.629 ( 0.000 0.000 -18.137) 18.137 1.706 ( 0.000 0.000 6.288) 6.288 1.767 ( 0.000 0.000 -13.394) 13.394 1.813 ( 0.000 0.000 -1.705) 1.705 1.932 ( 0.000 0.000 4.109) 4.109 1.960 ( 0.000 0.000 1.410) 1.410 2.000 ( 0.000 0.000 -2.891) 2.891 2.057 ( 0.000 0.000 -2.128) 2.128 2.083 ( 0.000 0.000 0.577) 0.577 2.150 ( 0.000 0.000 -5.066) 5.066 2.167 ( 0.000 0.000 2.472) 2.472 2.188 ( 0.000 0.000 3.015) 3.015 2.346 ( 0.000 0.000 1.061) 1.061 2.352 ( 0.000 0.000 -5.256) 5.256 2.411 ( 0.000 0.000 -11.883) 11.883 2.417 ( 0.000 0.000 -5.834) 5.834 2.474 ( 0.000 0.000 2.916) 2.916 2.543 ( 0.000 0.000 -2.273) 2.273 2.676 ( 0.000 0.000 4.806) 4.806 2.771 ( 0.000 0.000 -1.107) 1.107 2.874 ( 0.000 0.000 2.438) 2.438 2.883 ( 0.000 0.000 1.714) 1.714 2.976 ( 0.000 0.000 6.601) 6.601 2.990 ( 0.000 0.000 3.132) 3.132 3.013 ( 0.000 0.000 -1.100) 1.100 3.025 ( 0.000 0.000 -4.083) 4.083 3.130 ( 0.000 0.000 -1.934) 1.934 3.160 ( 0.000 0.000 -0.579) 0.579 3.194 ( 0.000 0.000 2.980) 2.980 3.248 ( 0.000 0.000 1.548) 1.548 3.259 ( 0.000 0.000 -0.346) 0.346 3.285 ( 0.000 0.000 10.057) 10.057 3.315 ( 0.000 0.000 10.058) 10.058 3.361 ( 0.000 0.000 -7.256) 7.256 3.458 ( 0.000 0.000 9.068) 9.068 3.541 ( 0.000 0.000 6.899) 6.899 3.576 ( 0.000 0.000 -11.846) 11.846 3.589 ( 0.000 0.000 -11.939) 11.939 3.667 ( 0.000 0.000 -0.077) 0.077 3.682 ( 0.000 0.000 4.159) 4.159 3.739 ( 0.000 0.000 -3.190) 3.190 3.763 ( 0.000 0.000 -3.499) 3.499 3.775 ( 0.000 0.000 2.324) 2.324 3.804 ( 0.000 0.000 -1.023) 1.023 3.977 ( 0.000 0.000 1.844) 1.844 3.977 ( 0.000 0.000 3.383) 3.383 4.028 ( 0.000 0.000 -3.224) 3.224 4.083 ( 0.000 0.000 1.948) 1.948 4.099 ( 0.000 0.000 -4.109) 4.109 4.130 ( 0.000 0.000 -1.865) 1.865 4.411 ( 0.000 0.000 4.882) 4.882 4.470 ( 0.000 0.000 3.738) 3.738 4.604 ( 0.000 0.000 0.069) 0.069 4.606 ( 0.000 0.000 -0.190) 0.190 4.627 ( 0.000 0.000 -0.863) 0.863 4.713 ( 0.000 0.000 -11.149) 11.149 4.733 ( 0.000 0.000 5.994) 5.994 4.838 ( 0.000 0.000 10.586) 10.586 4.852 ( 0.000 0.000 -3.870) 3.870 5.045 ( 0.000 0.000 -6.910) 6.910 5.069 ( 0.000 0.000 1.167) 1.167 5.096 ( 0.000 0.000 -1.054) 1.054 5.104 ( 0.000 0.000 4.479) 4.479 5.213 ( 0.000 0.000 -4.404) 4.404 5.399 ( 0.000 0.000 2.540) 2.540 5.474 ( 0.000 0.000 -3.659) 3.659 5.740 ( 0.000 0.000 4.558) 4.558 5.796 ( 0.000 0.000 -1.258) 1.258 5.801 ( 0.000 0.000 0.781) 0.781 5.816 ( 0.000 0.000 -0.500) 0.500 5.819 ( 0.000 0.000 2.896) 2.896 5.914 ( 0.000 0.000 -3.925) 3.925 5.955 ( 0.000 0.000 0.162) 0.162 5.960 ( 0.000 0.000 -0.200) 0.200 6.131 ( 0.000 0.000 0.711) 0.711 6.148 ( 0.000 0.000 -0.681) 0.681 6.347 ( 0.000 0.000 0.553) 0.553 6.360 ( 0.000 0.000 -0.526) 0.526 6.367 ( 0.000 0.000 0.347) 0.347 6.375 ( 0.000 0.000 -0.261) 0.261 6.575 ( 0.000 0.000 0.151) 0.151 6.578 ( 0.000 0.000 -0.147) 0.147 6.850 ( 0.000 0.000 0.638) 0.638 6.866 ( 0.000 0.000 -0.647) 0.647 6.917 ( 0.000 0.000 0.385) 0.385 6.928 ( 0.000 0.000 -0.488) 0.488 7.368 ( 0.000 0.000 -0.085) 0.085 7.374 ( 0.000 0.000 -0.710) 0.710 7.744 ( 0.000 0.000 5.950) 5.950 7.889 ( 0.000 0.000 2.501) 2.501 7.892 ( 0.000 0.000 -6.404) 6.404 7.956 ( 0.000 0.000 -3.065) 3.065 8.112 ( 0.000 0.000 0.577) 0.577 8.114 ( 0.000 0.000 0.308) 0.308 8.193 ( 0.000 0.000 1.328) 1.328 8.227 ( 0.000 0.000 -1.474) 1.474 8.289 ( 0.000 0.000 2.673) 2.673 8.336 ( 0.000 0.000 -1.351) 1.351 8.578 ( 0.000 0.000 1.883) 1.883 8.629 ( 0.000 0.000 -2.275) 2.275 9.059 ( 0.000 0.000 1.700) 1.700 9.098 ( 0.000 0.000 -1.488) 1.488 ======================= Grid point 70 (23/42) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 4.252 -13.197 15.728) 20.967 0.691 ( 7.022 -18.361 12.548) 23.322 0.950 ( 3.163 -13.619 -11.709) 18.237 1.039 ( 7.099 -10.561 -15.698) 20.208 1.162 ( 8.220 -21.718 26.010) 34.868 1.567 ( 0.282 -2.397 5.254) 5.781 1.671 ( 0.605 -3.941 -11.616) 12.281 1.713 ( -2.246 -1.880 4.036) 4.987 1.770 ( 2.457 0.006 -8.291) 8.647 1.848 ( -1.025 -3.432 -2.731) 4.505 1.934 ( -0.352 -0.345 3.148) 3.186 1.946 ( 0.547 0.944 5.157) 5.271 2.008 ( 1.957 0.130 -2.770) 3.394 2.063 ( -1.565 -0.245 -2.599) 3.044 2.085 ( 1.817 -0.506 -1.503) 2.411 2.121 ( -2.551 0.994 -1.588) 3.165 2.163 ( -1.603 -0.841 3.191) 3.669 2.251 ( -1.457 -5.294 -2.037) 5.857 2.323 ( -5.921 -1.786 -0.628) 6.217 2.378 ( -2.835 -0.642 -7.010) 7.589 2.407 ( -0.166 -0.004 -6.066) 6.069 2.442 ( 3.836 0.353 -7.567) 8.491 2.549 ( 0.147 -5.328 2.512) 5.892 2.610 ( -0.471 -6.830 -2.038) 7.143 2.668 ( 2.110 -0.094 5.939) 6.303 2.776 ( 1.445 -0.203 -0.729) 1.631 2.848 ( 0.465 2.374 4.211) 4.857 2.862 ( 0.372 4.400 2.806) 5.231 2.899 ( -1.777 5.089 6.253) 8.256 2.975 ( -0.171 4.591 -2.109) 5.056 3.000 ( -1.874 1.782 -1.868) 3.190 3.034 ( 1.304 -0.193 -6.187) 6.326 3.104 ( -1.212 1.375 0.286) 1.855 3.146 ( -0.646 1.642 0.019) 1.765 3.174 ( -0.535 1.575 4.080) 4.406 3.186 ( 0.536 4.575 2.724) 5.351 3.235 ( 0.556 1.906 -0.415) 2.028 3.300 ( 3.021 0.424 6.960) 7.599 3.322 ( -0.576 3.106 -6.298) 7.046 3.355 ( 1.870 -1.969 5.458) 6.096 3.483 ( -2.219 -0.151 -2.013) 3.000 3.508 ( -2.587 -2.814 6.185) 7.271 3.543 ( 3.481 2.652 -3.767) 5.774 3.648 ( -0.345 0.799 -1.561) 1.788 3.673 ( 0.066 -1.893 0.567) 1.977 3.686 ( -0.012 -0.090 2.750) 2.751 3.741 ( -2.459 -2.626 -2.642) 4.464 3.764 ( -0.363 0.242 -3.757) 3.782 3.806 ( 0.029 -2.500 0.030) 2.500 3.836 ( -1.498 -2.518 -1.870) 3.476 3.958 ( -2.943 -0.416 2.280) 3.746 4.004 ( 1.381 -1.044 0.628) 1.842 4.018 ( -0.694 0.374 -1.903) 2.060 4.058 ( -1.302 1.671 -2.095) 2.979 4.107 ( 2.177 -1.056 0.060) 2.421 4.132 ( 2.134 0.382 -1.449) 2.608 4.277 ( -0.191 5.677 3.853) 6.864 4.369 ( -1.571 7.583 -2.991) 8.301 4.565 ( -0.544 3.052 1.633) 3.504 4.589 ( -1.017 1.755 -0.705) 2.147 4.658 ( -2.005 -6.638 5.122) 8.621 4.715 ( -4.814 -2.958 2.001) 5.994 4.763 ( 2.117 -3.031 4.472) 5.802 4.862 ( 0.475 -2.410 2.120) 3.245 4.890 ( -1.024 -3.782 2.310) 4.549 4.987 ( -1.638 4.740 0.910) 5.097 4.996 ( -1.536 5.436 0.188) 5.651 5.051 ( -1.676 -0.549 -4.770) 5.086 5.179 ( -1.284 -3.537 1.453) 4.034 5.250 ( -3.086 -2.070 -3.993) 5.455 5.381 ( 0.413 1.255 1.448) 1.960 5.430 ( 0.678 3.377 -2.552) 4.287 5.679 ( -1.291 2.872 2.795) 4.210 5.728 ( -4.029 2.684 -1.276) 5.006 5.768 ( -5.941 1.056 1.430) 6.201 5.807 ( 0.066 3.997 -1.461) 4.256 5.867 ( 9.220 1.075 -0.141) 9.283 5.869 ( 8.100 1.379 -0.276) 8.221 6.007 ( -1.295 -4.263 0.718) 4.513 6.031 ( -2.088 -4.961 -1.243) 5.524 6.177 ( 3.870 -3.875 0.139) 5.478 6.181 ( 3.354 -2.927 -0.156) 4.455 6.395 ( -1.588 -2.812 0.889) 3.349 6.406 ( 3.086 -2.783 -0.049) 4.155 6.413 ( 5.182 -1.853 0.686) 5.546 6.451 ( 6.853 1.184 -2.141) 7.277 6.539 ( 0.450 3.757 -0.069) 3.785 6.539 ( 1.005 3.694 -0.097) 3.830 6.850 ( -0.807 1.579 1.347) 2.227 6.889 ( -1.510 1.503 -1.717) 2.736 6.982 ( -0.814 -5.973 2.052) 6.368 7.104 ( -1.400 -11.731 -11.046) 16.173 7.348 ( 0.001 2.009 -0.087) 2.011 7.353 ( 0.153 2.052 -0.610) 2.146 7.719 ( 1.643 3.288 5.463) 6.584 7.857 ( 3.711 5.249 -6.045) 8.825 7.899 ( 0.151 -1.373 3.189) 3.475 7.989 ( 0.098 -2.269 -5.287) 5.754 8.127 ( -0.212 -1.522 0.784) 1.725 8.144 ( -0.775 -2.859 -0.785) 3.064 8.205 ( 1.183 -1.069 0.790) 1.779 8.234 ( -0.547 -0.852 -1.152) 1.533 8.308 ( -0.060 -2.082 1.905) 2.823 8.347 ( 0.071 -0.893 -1.331) 1.605 8.545 ( 1.303 3.544 1.907) 4.230 8.587 ( 0.678 3.803 -1.533) 4.156 8.896 ( -0.768 7.561 12.080) 14.271 9.101 ( -1.631 3.738 -7.396) 8.446 ======================= Grid point 71 (24/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 7.260 -18.535 7.308) 21.206 1.101 ( 3.230 -20.385 7.351) 21.909 1.237 ( 3.569 -12.998 -13.344) 18.967 1.304 ( 4.100 -13.520 -10.927) 17.861 1.616 ( 0.953 -8.473 5.176) 9.975 1.672 ( 7.751 -15.450 9.458) 19.703 1.713 ( 0.395 -0.796 -3.647) 3.753 1.765 ( -0.055 -2.193 5.451) 5.876 1.851 ( 1.257 -7.320 -2.837) 7.951 1.888 ( -0.353 -0.898 -2.703) 2.870 1.943 ( 0.156 -0.730 6.984) 7.024 1.981 ( -0.720 -5.272 1.600) 5.556 2.024 ( -2.459 -2.673 -2.112) 4.202 2.061 ( 0.030 -0.523 -1.147) 1.261 2.105 ( 0.225 -0.438 -1.272) 1.364 2.132 ( 1.004 -2.614 3.182) 4.239 2.186 ( 0.319 -2.512 -0.809) 2.659 2.313 ( -5.272 -2.028 -3.501) 6.645 2.340 ( -5.523 -2.132 -3.109) 6.686 2.385 ( -1.608 -4.736 -6.758) 8.408 2.416 ( -0.093 -1.239 -0.680) 1.416 2.443 ( 0.370 -0.346 -3.256) 3.295 2.632 ( 1.508 -1.764 5.105) 5.608 2.714 ( 2.804 -0.470 6.689) 7.268 2.724 ( -0.548 5.870 3.220) 6.718 2.735 ( -1.080 -1.694 -1.680) 2.618 2.756 ( -2.159 3.675 3.704) 5.647 2.785 ( 1.092 2.799 3.261) 4.434 2.820 ( 0.354 1.577 -2.115) 2.662 2.852 ( -0.375 6.181 2.635) 6.730 2.900 ( -1.170 6.042 -4.355) 7.539 2.999 ( -1.345 5.398 -2.240) 5.997 3.065 ( 2.494 1.230 -5.702) 6.344 3.095 ( 0.296 4.281 -0.586) 4.331 3.117 ( 0.871 4.962 -1.336) 5.212 3.143 ( 0.117 1.156 0.826) 1.426 3.196 ( 2.940 1.423 -1.380) 3.546 3.266 ( -1.046 2.020 -4.285) 4.851 3.300 ( -2.132 -0.856 4.049) 4.655 3.373 ( -2.835 1.387 0.646) 3.222 3.458 ( 1.888 2.174 0.832) 2.997 3.522 ( -0.526 2.905 1.911) 3.516 3.546 ( 3.702 0.174 1.065) 3.856 3.616 ( 0.159 0.201 -1.196) 1.223 3.675 ( -0.095 0.877 2.418) 2.574 3.700 ( -0.497 -0.240 1.804) 1.886 3.751 ( 0.585 -0.350 -1.236) 1.412 3.804 ( -3.906 -1.531 1.988) 4.643 3.820 ( -2.463 -2.536 0.849) 3.636 3.839 ( -0.916 0.331 -3.839) 3.961 3.990 ( -2.058 -2.201 2.474) 3.899 3.999 ( -0.899 0.595 -0.365) 1.138 4.018 ( 0.822 -0.376 -1.784) 2.000 4.078 ( -1.222 -3.924 -2.221) 4.671 4.135 ( 0.311 0.511 -1.696) 1.799 4.138 ( 1.330 -0.877 -1.381) 2.108 4.256 ( -0.375 -2.242 0.408) 2.310 4.294 ( 0.466 0.790 -2.866) 3.009 4.502 ( -0.416 2.532 2.264) 3.423 4.538 ( -1.284 2.132 -1.003) 2.683 4.719 ( -4.639 -0.467 4.715) 6.631 4.754 ( -2.831 -3.875 1.831) 5.136 4.850 ( 4.751 -1.857 2.921) 5.878 4.903 ( -1.006 1.580 1.283) 2.270 4.931 ( 2.392 -3.191 -0.788) 4.065 4.941 ( -2.558 -3.889 0.490) 4.680 4.972 ( -0.359 -4.252 1.482) 4.517 5.046 ( -3.565 -0.697 -1.864) 4.083 5.224 ( -2.964 -2.625 -0.209) 3.965 5.240 ( -5.460 -1.073 -1.027) 5.658 5.381 ( 1.853 -0.409 0.165) 1.905 5.410 ( 4.338 0.458 -1.973) 4.788 5.631 ( 0.273 1.719 1.273) 2.156 5.665 ( -1.378 1.972 -1.334) 2.751 5.711 ( -4.681 1.327 0.451) 4.886 5.724 ( -2.635 3.185 -0.735) 4.199 5.900 ( 9.749 1.425 0.099) 9.853 5.904 ( 9.865 1.495 -0.196) 9.979 6.072 ( -4.183 -4.243 0.894) 6.025 6.095 ( -4.483 -3.840 -0.948) 5.978 6.296 ( 6.871 -3.547 0.450) 7.746 6.307 ( 7.430 -3.550 -0.490) 8.249 6.359 ( -3.462 2.977 0.793) 4.635 6.376 ( -3.535 3.666 -0.583) 5.126 6.467 ( 2.622 3.842 0.478) 4.676 6.477 ( 3.380 3.819 -0.365) 5.113 6.500 ( 6.172 -2.684 0.481) 6.748 6.514 ( 6.911 -2.617 -0.585) 7.413 6.815 ( -2.186 0.542 1.210) 2.557 6.844 ( -2.937 1.268 -1.153) 3.400 7.057 ( -2.146 -2.079 3.561) 4.648 7.174 ( -3.862 0.373 -6.265) 7.369 7.299 ( 0.311 3.164 0.046) 3.180 7.305 ( 0.344 3.211 -0.409) 3.255 7.642 ( 1.354 5.660 3.876) 6.992 7.742 ( 3.612 8.912 -4.413) 10.581 7.940 ( -0.109 -2.433 2.910) 3.794 8.019 ( -0.113 -0.866 -3.944) 4.039 8.158 ( -0.465 -1.736 1.197) 2.159 8.187 ( -1.772 -2.278 -0.933) 3.033 8.239 ( 0.425 -0.900 -0.516) 1.121 8.245 ( -1.166 -1.302 -0.264) 1.768 8.362 ( -0.165 -0.931 0.032) 0.946 8.369 ( -0.226 -4.164 -0.429) 4.192 8.489 ( 3.575 3.035 2.796) 5.460 8.537 ( 2.135 2.049 -2.067) 3.610 8.787 ( -0.970 4.349 9.507) 10.499 8.982 ( -1.885 6.759 -7.073) 9.963 ======================= Grid point 72 (25/42) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 8.569 -18.612 0.971) 20.513 1.464 ( 2.328 -14.956 3.430) 15.520 1.488 ( 4.332 -11.486 -7.024) 14.143 1.577 ( 1.798 -11.539 -5.687) 12.989 1.689 ( -0.884 -3.225 0.882) 3.458 1.714 ( 1.002 0.332 -0.939) 1.413 1.806 ( 0.270 -2.260 2.386) 3.297 1.866 ( -0.610 1.024 -2.027) 2.351 1.913 ( -1.954 -1.596 2.875) 3.825 1.970 ( -0.164 -6.023 1.522) 6.215 2.010 ( -2.004 -1.557 -0.254) 2.550 2.027 ( -0.749 0.465 -0.025) 0.882 2.063 ( -1.252 -1.324 1.676) 2.476 2.088 ( -1.639 -3.287 -1.206) 3.866 2.175 ( -0.561 -3.189 3.030) 4.434 2.185 ( 0.376 -5.820 1.913) 6.138 2.239 ( 2.885 -3.994 -2.825) 5.679 2.311 ( -3.971 -0.291 -4.296) 5.857 2.364 ( -3.622 -2.654 0.763) 4.554 2.399 ( -0.276 1.520 -0.795) 1.737 2.470 ( 1.306 -2.060 3.530) 4.291 2.510 ( 0.452 2.672 0.405) 2.740 2.556 ( 0.296 1.266 0.817) 1.536 2.568 ( -1.771 6.563 2.082) 7.109 2.630 ( -2.253 5.983 1.779) 6.636 2.682 ( 1.491 2.621 1.717) 3.469 2.716 ( -0.617 3.441 -0.169) 3.500 2.776 ( 0.325 3.500 2.652) 4.404 2.832 ( 0.434 -2.266 -2.131) 3.141 2.838 ( 1.329 -3.740 1.737) 4.333 2.857 ( 1.350 -0.756 4.174) 4.451 2.895 ( -0.254 3.137 -2.073) 3.769 2.977 ( -0.166 4.374 -2.030) 4.825 3.043 ( -1.420 4.113 -0.572) 4.389 3.057 ( 2.591 2.912 -3.002) 4.920 3.113 ( 2.573 3.753 -8.195) 9.374 3.197 ( 2.247 0.210 1.103) 2.512 3.230 ( -2.694 0.393 -0.767) 2.828 3.319 ( -1.784 -2.106 0.495) 2.804 3.337 ( 0.374 -0.473 -1.341) 1.470 3.416 ( 0.669 2.778 2.887) 4.061 3.441 ( -0.474 3.508 6.089) 7.043 3.550 ( 2.384 1.036 -2.630) 3.698 3.600 ( 0.007 2.000 -1.933) 2.782 3.667 ( -1.117 -0.442 1.125) 1.646 3.695 ( -0.221 0.440 -2.135) 2.191 3.729 ( 1.598 2.544 1.142) 3.214 3.776 ( -1.582 2.051 -0.950) 2.759 3.832 ( -2.304 -1.822 1.862) 3.478 3.886 ( -3.024 -2.227 -1.597) 4.081 3.957 ( 1.318 0.459 3.588) 3.850 4.027 ( 1.390 -0.127 0.353) 1.440 4.041 ( -1.957 -1.790 0.183) 2.659 4.096 ( -1.510 1.364 1.773) 2.698 4.136 ( -1.305 -1.539 -4.404) 4.845 4.150 ( -0.438 -0.036 -3.725) 3.751 4.299 ( -0.942 -2.351 -1.043) 2.739 4.317 ( -0.344 -1.764 -1.937) 2.643 4.493 ( 2.944 -0.778 1.466) 3.379 4.522 ( 1.498 -0.329 -0.911) 1.784 4.682 ( -3.519 0.856 4.509) 5.784 4.740 ( -3.342 2.129 -0.466) 3.990 4.913 ( 1.852 -3.298 2.132) 4.342 4.926 ( -2.750 -3.487 1.900) 4.830 4.996 ( 2.037 -1.172 0.438) 2.391 5.009 ( -4.015 -2.564 -1.121) 4.894 5.049 ( 1.265 -3.694 0.084) 3.906 5.068 ( 0.704 -3.521 -0.491) 3.624 5.237 ( -3.310 -2.964 2.313) 5.009 5.275 ( -0.049 -1.976 -0.148) 1.982 5.402 ( 0.054 -0.878 -1.218) 1.503 5.430 ( 2.800 0.526 -2.652) 3.892 5.617 ( 1.212 0.597 0.558) 1.462 5.634 ( 0.877 1.403 -0.802) 1.838 5.664 ( -3.254 0.867 0.255) 3.377 5.668 ( -2.830 0.586 -0.016) 2.890 5.944 ( 9.855 0.278 0.029) 9.859 5.946 ( 9.914 0.328 -0.092) 9.920 6.100 ( -6.016 -0.586 0.245) 6.049 6.104 ( -6.076 -0.232 0.051) 6.081 6.225 ( -4.679 2.867 0.145) 5.490 6.230 ( -4.366 3.803 -0.202) 5.793 6.378 ( 2.627 3.971 -0.006) 4.761 6.380 ( 2.388 3.821 -0.113) 4.508 6.475 ( 11.596 -2.003 0.688) 11.788 6.491 ( 11.476 -1.458 -0.677) 11.588 6.598 ( -0.736 -5.108 0.594) 5.195 6.611 ( 0.074 -4.450 -0.479) 4.476 6.812 ( -1.610 -1.600 0.214) 2.280 6.817 ( -2.188 -0.612 -0.247) 2.285 7.045 ( -2.295 0.984 2.258) 3.367 7.104 ( -3.125 3.669 -2.569) 5.461 7.235 ( 0.239 3.596 0.272) 3.614 7.240 ( 0.264 3.669 -0.051) 3.679 7.544 ( -0.563 4.157 1.675) 4.517 7.593 ( 2.254 7.881 -2.349) 8.527 7.977 ( -0.438 -1.612 1.723) 2.400 8.020 ( -0.284 0.626 -1.788) 1.916 8.182 ( -0.240 -1.106 0.854) 1.418 8.204 ( -1.209 -0.540 -0.610) 1.458 8.246 ( -0.958 -0.850 -0.207) 1.298 8.262 ( -0.217 -0.381 -1.627) 1.685 8.390 ( -0.773 -2.216 2.647) 3.537 8.423 ( 0.469 -0.625 0.436) 0.895 8.502 ( 2.615 -1.967 1.266) 3.508 8.544 ( 3.793 -1.129 -2.651) 4.763 8.704 ( -1.272 3.337 5.690) 6.718 8.839 ( -2.442 6.749 -5.303) 8.924 ======================= Grid point 73 (26/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -0.165 -3.215 0.018) 3.219 1.640 ( 0.165 3.215 0.018) 3.219 1.661 ( -1.103 -1.708 -0.815) 2.191 1.661 ( 1.103 1.708 -0.815) 2.191 1.784 ( 5.639 -8.386 0.898) 10.146 1.784 ( -5.639 8.386 0.898) 10.146 1.813 ( 0.875 -5.607 -0.819) 5.733 1.813 ( -0.875 5.607 -0.819) 5.733 1.879 ( 3.159 -3.744 -3.480) 6.009 1.879 ( -3.159 3.744 -3.480) 6.009 2.049 ( 0.078 -0.702 0.710) 1.001 2.049 ( -0.078 0.702 0.710) 1.001 2.081 ( -2.492 -2.862 0.671) 3.853 2.081 ( 2.492 2.862 0.671) 3.853 2.272 ( 0.758 -6.325 1.437) 6.530 2.272 ( -0.758 6.325 1.437) 6.530 2.311 ( -0.994 -3.642 2.482) 4.518 2.311 ( 0.994 3.642 2.482) 4.518 2.352 ( 0.446 -5.716 -1.689) 5.977 2.352 ( -0.446 5.716 -1.689) 5.977 2.405 ( 1.912 -4.881 -1.714) 5.515 2.405 ( -1.912 4.881 -1.714) 5.515 2.548 ( 0.672 -3.249 3.850) 5.082 2.548 ( -0.672 3.249 3.850) 5.082 2.623 ( -0.744 -3.464 -2.634) 4.415 2.623 ( 0.744 3.464 -2.634) 4.415 2.709 ( -0.781 -2.374 3.166) 4.033 2.709 ( 0.781 2.374 3.166) 4.033 2.864 ( -2.154 -0.636 0.890) 2.416 2.864 ( 2.154 0.636 0.890) 2.416 2.921 ( -0.852 -1.926 1.386) 2.521 2.921 ( 0.852 1.926 1.386) 2.521 2.927 ( -0.877 -1.405 -1.539) 2.261 2.927 ( 0.877 1.405 -1.539) 2.261 3.055 ( 0.671 -1.445 -4.707) 4.969 3.055 ( -0.671 1.445 -4.707) 4.969 3.214 ( -2.558 -0.433 0.735) 2.696 3.214 ( 2.558 0.433 0.735) 2.696 3.353 ( -1.981 -0.044 1.048) 2.242 3.353 ( 1.981 0.044 1.048) 2.242 3.390 ( -2.486 -1.095 4.725) 5.450 3.390 ( 2.486 1.095 4.725) 5.450 3.571 ( -1.486 0.548 -4.319) 4.600 3.571 ( 1.486 -0.548 -4.319) 4.600 3.662 ( -0.367 -0.618 0.765) 1.050 3.662 ( 0.367 0.618 0.765) 1.050 3.737 ( -0.247 -0.237 -1.214) 1.261 3.737 ( 0.247 0.237 -1.214) 1.261 3.854 ( -0.046 -1.918 -0.992) 2.160 3.854 ( 0.046 1.918 -0.992) 2.160 4.007 ( 1.612 -2.214 1.232) 3.003 4.007 ( -1.612 2.214 1.232) 3.003 4.062 ( -0.439 -0.988 2.828) 3.028 4.062 ( 0.439 0.988 2.828) 3.028 4.147 ( -2.821 -1.085 -3.828) 4.877 4.147 ( 2.821 1.085 -3.828) 4.877 4.327 ( -0.495 -0.623 -2.162) 2.303 4.327 ( 0.495 0.623 -2.162) 2.303 4.531 ( -1.928 0.168 0.270) 1.954 4.531 ( 1.928 -0.168 0.270) 1.954 4.678 ( 2.086 -1.272 1.666) 2.957 4.678 ( -2.086 1.272 1.666) 2.957 4.958 ( -4.374 -1.370 2.233) 5.098 4.958 ( 4.374 1.370 2.233) 5.098 5.012 ( -3.479 -1.108 -0.697) 3.717 5.012 ( 3.479 1.108 -0.697) 3.717 5.106 ( -2.240 -0.975 -0.241) 2.455 5.106 ( 2.240 0.975 -0.241) 2.455 5.278 ( -1.457 -2.146 2.276) 3.451 5.278 ( 1.457 2.146 2.276) 3.451 5.420 ( -1.634 -1.622 -3.146) 3.898 5.420 ( 1.634 1.622 -3.146) 3.898 5.618 ( -0.485 -0.453 0.246) 0.708 5.618 ( 0.485 0.453 0.246) 0.708 5.652 ( -0.342 -0.311 0.084) 0.470 5.652 ( 0.342 0.311 0.084) 0.470 6.013 ( -4.283 0.955 0.283) 4.397 6.013 ( 4.283 -0.955 0.283) 4.397 6.032 ( -4.303 1.439 -0.211) 4.542 6.032 ( 4.303 -1.439 -0.211) 4.542 6.192 ( -0.189 -0.293 0.028) 0.350 6.192 ( 0.189 0.293 0.028) 0.350 6.341 ( -0.264 0.028 -0.027) 0.266 6.341 ( 0.264 -0.028 -0.027) 0.266 6.546 ( -0.667 -0.812 0.009) 1.051 6.546 ( 0.667 0.812 0.009) 1.051 6.650 ( -0.366 0.080 -0.007) 0.374 6.650 ( 0.366 -0.080 -0.007) 0.374 6.836 ( -0.461 0.072 0.013) 0.467 6.836 ( 0.461 -0.072 0.013) 0.467 7.031 ( 0.465 -1.547 0.064) 1.617 7.031 ( -0.465 1.547 0.064) 1.617 7.194 ( -0.030 -0.252 0.164) 0.302 7.194 ( 0.030 0.252 0.164) 0.302 7.509 ( -1.586 -1.759 -0.351) 2.394 7.509 ( 1.586 1.759 -0.351) 2.394 8.000 ( -0.055 -1.174 0.131) 1.182 8.000 ( 0.055 1.174 0.131) 1.182 8.198 ( 0.391 -0.489 -0.011) 0.626 8.198 ( -0.391 0.489 -0.011) 0.626 8.259 ( -0.447 -0.680 -1.069) 1.344 8.259 ( 0.447 0.680 -1.069) 1.344 8.419 ( -1.518 -1.400 1.940) 2.834 8.419 ( 1.518 1.400 1.940) 2.834 8.559 ( -1.060 -1.704 1.418) 2.457 8.559 ( 1.060 1.704 1.418) 2.457 8.709 ( 2.620 -4.415 -2.298) 5.624 8.709 ( -2.620 4.415 -2.298) 5.624 ======================= Grid point 79 (27/42) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 17.831 -0.000 15.164) 23.407 0.605 ( 16.532 -0.000 16.917) 23.654 0.897 ( 16.361 -0.000 -12.950) 20.866 0.972 ( 10.737 -0.000 -13.849) 17.524 0.988 ( 14.908 -0.000 33.013) 36.223 1.546 ( -0.149 0.000 6.526) 6.528 1.630 ( 0.285 -0.000 -15.529) 15.532 1.682 ( -2.250 0.000 1.493) 2.700 1.795 ( 2.599 -0.000 -7.579) 8.012 1.803 ( -4.175 0.000 -0.710) 4.235 1.919 ( -1.923 0.000 3.656) 4.131 1.975 ( 1.666 -0.000 0.110) 1.670 2.031 ( 2.389 -0.000 -6.683) 7.097 2.068 ( 1.837 -0.000 -3.649) 4.086 2.082 ( -2.879 0.000 -1.571) 3.280 2.105 ( -4.587 0.000 4.857) 6.680 2.119 ( -4.646 0.000 -2.796) 5.422 2.179 ( -2.009 0.000 2.226) 2.999 2.315 ( -4.395 0.000 -2.805) 5.214 2.325 ( 1.893 -0.000 -8.029) 8.250 2.432 ( -1.081 0.000 -3.654) 3.810 2.448 ( 0.036 -0.000 -2.148) 2.149 2.480 ( 3.102 -0.000 -2.016) 3.699 2.535 ( -0.879 0.000 -3.399) 3.510 2.677 ( 0.097 -0.000 5.305) 5.306 2.787 ( 2.160 -0.000 -1.505) 2.632 2.882 ( 1.264 -0.000 3.713) 3.923 2.899 ( 2.086 -0.000 1.927) 2.840 2.954 ( -4.197 0.000 3.093) 5.213 2.972 ( -0.490 0.000 5.086) 5.109 3.027 ( -0.509 0.000 -3.721) 3.756 3.032 ( 2.562 -0.000 -1.664) 3.055 3.098 ( -3.394 0.000 -0.579) 3.443 3.158 ( -0.954 0.000 2.931) 3.083 3.184 ( 0.447 -0.000 -2.111) 2.158 3.233 ( -2.813 0.000 6.995) 7.540 3.291 ( 2.396 -0.000 2.937) 3.790 3.317 ( 6.804 -0.000 -0.013) 6.804 3.351 ( -1.311 0.000 -4.933) 5.104 3.384 ( 7.590 -0.000 9.402) 12.083 3.415 ( -5.694 0.000 6.392) 8.561 3.502 ( -4.826 0.000 4.353) 6.499 3.536 ( -4.173 0.000 -11.462) 12.198 3.631 ( 3.937 -0.000 -8.067) 8.976 3.666 ( 0.211 -0.000 2.388) 2.397 3.684 ( -0.168 0.000 1.946) 1.954 3.735 ( -0.319 0.000 -2.942) 2.959 3.764 ( 0.066 -0.000 -4.058) 4.059 3.769 ( -0.547 0.000 3.091) 3.139 3.805 ( 0.702 -0.000 -2.060) 2.176 3.922 ( -5.157 0.000 3.188) 6.063 4.002 ( -4.616 0.000 -2.869) 5.435 4.010 ( 1.585 -0.000 1.332) 2.070 4.080 ( -1.700 0.000 -2.872) 3.338 4.114 ( 4.089 -0.000 2.095) 4.594 4.159 ( 3.738 -0.000 -1.531) 4.040 4.391 ( -2.555 0.000 3.608) 4.422 4.444 ( -4.303 0.000 2.076) 4.778 4.570 ( -11.161 0.000 2.138) 11.364 4.590 ( -2.756 0.000 -0.653) 2.832 4.600 ( -1.315 0.000 0.289) 1.347 4.611 ( -2.080 0.000 -0.496) 2.138 4.732 ( -0.994 0.000 6.316) 6.394 4.821 ( -2.643 0.000 9.145) 9.519 4.851 ( -0.189 0.000 -3.811) 3.816 4.983 ( -7.087 0.000 -3.645) 7.969 5.041 ( -3.820 0.000 1.245) 4.018 5.095 ( -1.234 0.000 -3.964) 4.152 5.108 ( 0.805 -0.000 4.103) 4.182 5.210 ( -0.484 0.000 -4.139) 4.167 5.389 ( -1.447 0.000 2.212) 2.643 5.455 ( -2.814 0.000 -3.199) 4.261 5.688 ( -3.697 0.000 2.833) 4.657 5.730 ( -2.707 0.000 -1.124) 2.931 5.751 ( -4.194 0.000 4.396) 6.076 5.867 ( -4.401 0.000 -4.485) 6.284 5.955 ( 12.858 -0.000 0.413) 12.864 5.957 ( 0.604 -0.000 0.360) 0.703 5.968 ( 2.720 -0.000 -0.194) 2.727 5.973 ( 15.282 -0.000 -0.840) 15.305 6.147 ( 2.214 -0.000 0.538) 2.278 6.160 ( 1.556 -0.000 -0.491) 1.632 6.343 ( -0.417 0.000 0.265) 0.494 6.346 ( -0.674 0.000 0.012) 0.675 6.483 ( 14.654 -0.000 3.410) 15.046 6.572 ( -0.374 0.000 0.146) 0.401 6.572 ( -0.541 0.000 -0.288) 0.613 6.653 ( 25.298 -0.000 -14.003) 28.915 6.852 ( 0.246 -0.000 0.702) 0.744 6.871 ( 0.841 -0.000 -1.037) 1.335 6.897 ( -3.184 0.000 0.429) 3.212 6.909 ( -2.757 0.000 -0.617) 2.825 7.367 ( -0.231 0.000 -0.032) 0.233 7.373 ( -0.153 0.000 -0.688) 0.704 7.769 ( 3.757 -0.000 6.506) 7.513 7.889 ( 0.339 -0.000 3.113) 3.132 7.954 ( 7.525 -0.000 -10.050) 12.555 7.957 ( 0.267 -0.000 -2.842) 2.854 8.109 ( -0.457 0.000 0.627) 0.775 8.113 ( -0.184 0.000 0.197) 0.269 8.205 ( 1.861 -0.000 -0.415) 1.906 8.223 ( -0.679 0.000 -1.052) 1.252 8.287 ( -0.133 0.000 2.540) 2.543 8.339 ( 0.655 -0.000 -1.834) 1.947 8.587 ( 1.352 -0.000 1.715) 2.183 8.635 ( 0.821 -0.000 -2.166) 2.316 9.022 ( -4.644 0.000 3.960) 6.103 9.083 ( -2.262 0.000 -1.855) 2.925 ======================= Grid point 80 (28/42) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 15.523 -8.307 13.309) 22.071 0.813 ( 11.619 -13.186 13.007) 21.864 1.049 ( 12.257 -7.789 -11.186) 18.332 1.164 ( 10.869 -7.947 -16.011) 20.920 1.345 ( 18.973 -19.368 17.998) 32.543 1.574 ( 0.684 -2.945 5.969) 6.691 1.683 ( -1.966 -1.493 -0.186) 2.476 1.688 ( 0.975 -5.309 -5.812) 7.932 1.788 ( -3.246 -1.713 -3.466) 5.049 1.807 ( -3.030 -2.143 -2.917) 4.720 1.919 ( -2.072 -0.913 3.511) 4.177 1.955 ( 0.732 1.311 1.867) 2.396 2.022 ( -4.004 2.257 -2.083) 5.046 2.049 ( 0.952 -0.568 -3.671) 3.835 2.075 ( -2.151 -1.859 3.025) 4.151 2.113 ( 2.234 -0.782 0.423) 2.405 2.117 ( -4.584 -2.405 -1.887) 5.510 2.230 ( -1.435 -5.351 -3.829) 6.734 2.296 ( 2.625 1.921 -4.169) 5.288 2.316 ( -5.943 -1.205 -2.365) 6.509 2.397 ( -1.800 -0.363 -2.202) 2.868 2.461 ( 0.008 0.882 -7.394) 7.446 2.561 ( 0.926 -5.338 0.490) 5.440 2.600 ( -1.580 -6.550 -1.736) 6.958 2.694 ( 1.145 -1.688 5.951) 6.291 2.796 ( 1.218 0.912 0.964) 1.802 2.854 ( -0.821 4.319 5.691) 7.191 2.867 ( 0.181 3.791 3.013) 4.846 2.876 ( 0.235 4.110 2.230) 4.682 2.967 ( -2.215 2.146 -2.793) 4.161 2.968 ( -2.208 5.140 -1.349) 5.755 3.054 ( 1.718 0.483 -5.798) 6.066 3.090 ( -0.468 -0.975 1.411) 1.778 3.136 ( -0.868 1.091 3.086) 3.386 3.160 ( -1.424 3.666 4.592) 6.046 3.200 ( 1.875 0.804 -3.209) 3.802 3.246 ( 0.249 3.610 -0.244) 3.627 3.306 ( -1.974 2.524 -1.417) 3.504 3.335 ( 0.682 2.995 0.010) 3.072 3.397 ( 4.010 2.732 4.316) 6.494 3.457 ( -1.801 -4.734 4.465) 6.752 3.477 ( -0.341 -2.752 -1.148) 3.001 3.588 ( 2.678 -1.852 1.032) 3.416 3.635 ( -0.710 -0.582 -4.123) 4.224 3.680 ( 1.089 0.838 0.847) 1.614 3.687 ( 0.342 -0.857 1.928) 2.138 3.712 ( -0.999 0.463 -0.300) 1.141 3.756 ( -0.981 0.730 -3.877) 4.066 3.796 ( -2.173 -2.075 -0.201) 3.011 3.820 ( -0.023 -0.535 -2.011) 2.081 3.912 ( -3.695 -2.480 1.758) 4.785 3.979 ( -3.753 -2.144 -3.317) 5.448 4.009 ( -1.470 0.952 0.957) 1.996 4.060 ( 0.601 1.082 -2.079) 2.419 4.140 ( 2.919 -0.080 0.977) 3.079 4.169 ( 2.935 1.266 -0.968) 3.339 4.276 ( 0.196 4.589 3.190) 5.592 4.346 ( -1.363 4.663 -2.486) 5.457 4.547 ( -2.640 2.551 1.158) 3.850 4.562 ( -3.266 1.503 -0.065) 3.596 4.616 ( -4.154 -5.757 3.709) 8.010 4.642 ( -6.726 -3.772 2.062) 7.983 4.780 ( 0.730 -5.334 4.815) 7.222 4.853 ( -2.120 -4.336 6.348) 7.975 4.885 ( 0.948 -3.447 -3.678) 5.129 4.941 ( -4.024 0.682 -1.030) 4.209 4.976 ( -1.670 3.796 1.467) 4.399 5.035 ( -0.459 2.359 -1.956) 3.099 5.155 ( -2.362 -2.676 -0.418) 3.594 5.204 ( -3.369 0.444 -3.179) 4.653 5.382 ( -0.427 -0.348 1.651) 1.741 5.431 ( -0.861 0.175 -2.301) 2.463 5.653 ( -2.322 1.315 1.746) 3.189 5.687 ( -1.828 2.270 -0.772) 3.015 5.725 ( -1.557 1.097 2.461) 3.112 5.794 ( -1.337 3.895 -2.765) 4.960 5.995 ( 0.316 -2.044 0.073) 2.070 6.001 ( 0.338 -2.397 -0.409) 2.455 6.005 ( 10.521 2.299 0.210) 10.771 6.011 ( 11.086 2.614 -0.277) 11.393 6.251 ( 7.321 -5.834 0.198) 9.364 6.256 ( 8.052 -6.341 -0.237) 10.252 6.356 ( -4.137 -0.367 0.881) 4.246 6.375 ( -4.267 -1.393 -0.640) 4.534 6.535 ( 3.569 2.264 1.168) 4.385 6.544 ( 0.704 1.992 -0.100) 2.115 6.552 ( 9.339 1.941 1.661) 9.682 6.620 ( 12.018 6.983 -2.942) 14.207 6.828 ( -2.681 1.937 0.783) 3.399 6.852 ( -4.186 1.467 -1.182) 4.590 6.965 ( -1.638 -5.681 2.386) 6.376 7.079 ( -1.999 -8.234 -8.504) 12.005 7.347 ( -0.148 1.794 0.019) 1.800 7.355 ( -0.040 1.812 -0.704) 1.944 7.757 ( 4.139 4.146 6.391) 8.670 7.902 ( 0.390 -1.252 3.486) 3.724 7.924 ( 5.395 6.032 -6.796) 10.568 7.993 ( 0.536 -1.430 -5.217) 5.436 8.123 ( -0.441 -1.410 0.655) 1.616 8.130 ( -1.207 -2.062 0.153) 2.395 8.220 ( -1.312 -0.385 -0.344) 1.410 8.228 ( 1.979 -0.831 -2.561) 3.342 8.307 ( -0.114 -2.182 1.747) 2.797 8.351 ( 0.653 -0.503 -1.953) 2.120 8.572 ( 2.647 2.508 1.250) 3.855 8.601 ( 1.453 3.396 -1.015) 3.830 8.881 ( -1.307 6.671 10.515) 12.521 9.067 ( -3.298 2.976 -6.491) 7.866 ======================= Grid point 81 (29/42) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 12.788 -17.188 5.482) 22.114 1.176 ( 8.892 -17.006 6.629) 20.303 1.320 ( 9.404 -11.648 -11.107) 18.641 1.365 ( 5.656 -9.784 -10.361) 15.332 1.613 ( -0.863 -3.884 3.849) 5.536 1.711 ( -0.506 -2.410 -2.801) 3.730 1.743 ( -2.295 -2.964 2.355) 4.427 1.785 ( 3.221 -10.011 4.812) 11.565 1.839 ( -2.840 -2.777 -3.254) 5.135 1.873 ( -3.492 -7.283 -1.854) 8.287 1.933 ( -2.777 -3.962 2.591) 5.488 1.963 ( -0.826 -1.912 3.724) 4.267 1.985 ( -2.420 -1.450 -0.330) 2.840 2.073 ( 1.717 -0.798 -1.823) 2.628 2.108 ( 0.311 -0.230 0.996) 1.068 2.124 ( -0.352 -3.284 7.725) 8.401 2.215 ( 0.972 -6.894 -0.913) 7.022 2.259 ( -1.644 1.581 -5.042) 5.534 2.291 ( -0.005 -1.847 0.170) 1.855 2.383 ( 1.237 -5.582 -5.483) 7.921 2.411 ( 0.065 -1.555 0.130) 1.562 2.455 ( 1.935 -1.504 -3.764) 4.492 2.638 ( -1.287 -0.955 4.340) 4.626 2.681 ( -4.491 3.623 2.450) 6.269 2.719 ( -1.009 1.527 2.263) 2.910 2.737 ( -0.505 1.649 2.115) 2.729 2.755 ( 1.123 0.733 1.334) 1.892 2.801 ( -0.623 5.063 -0.692) 5.148 2.814 ( -0.039 1.508 2.060) 2.553 2.846 ( -0.671 4.060 3.072) 5.135 2.887 ( -0.134 3.260 -3.810) 5.016 2.990 ( -0.103 5.451 -0.174) 5.454 3.075 ( -1.997 5.295 -0.835) 5.721 3.088 ( 0.574 1.900 -1.171) 2.304 3.138 ( 0.640 3.395 0.615) 3.509 3.155 ( 2.599 -0.920 -3.484) 4.443 3.231 ( 1.792 0.575 -2.600) 3.210 3.245 ( -2.035 2.640 -2.663) 4.266 3.286 ( -0.377 1.269 2.659) 2.970 3.362 ( 2.135 1.562 -1.251) 2.926 3.476 ( 1.737 2.913 2.189) 4.037 3.520 ( 0.243 0.975 2.513) 2.706 3.597 ( 3.441 2.244 -0.382) 4.126 3.612 ( -0.942 -0.003 1.184) 1.513 3.679 ( 0.969 2.606 -0.641) 2.854 3.696 ( -1.276 0.412 -2.654) 2.973 3.745 ( -3.901 -4.860 2.197) 6.608 3.750 ( -0.468 -1.900 -0.444) 2.006 3.797 ( -1.422 -0.011 0.325) 1.459 3.821 ( -1.666 -0.192 -2.100) 2.688 3.955 ( -3.433 -1.100 4.068) 5.436 3.976 ( -2.676 -2.382 -0.163) 3.586 4.012 ( -1.819 -1.070 -3.419) 4.018 4.069 ( 0.442 -2.520 -2.674) 3.701 4.144 ( 1.051 2.150 -0.475) 2.439 4.153 ( 0.550 0.543 -0.863) 1.159 4.256 ( 0.596 -1.414 0.907) 1.782 4.300 ( 0.208 0.283 -2.896) 2.918 4.494 ( -0.677 0.788 1.540) 1.857 4.515 ( -2.141 0.732 -0.306) 2.284 4.653 ( -6.406 -2.575 4.699) 8.351 4.697 ( -6.196 -4.866 1.352) 7.993 4.885 ( 1.286 0.872 0.665) 1.690 4.895 ( -1.247 -0.141 -0.207) 1.272 4.925 ( 2.384 -4.526 2.433) 5.664 4.949 ( 0.099 -3.204 3.764) 4.944 4.989 ( 1.839 -4.271 -2.614) 5.334 5.010 ( -0.851 -1.312 -0.824) 1.768 5.170 ( -3.938 -1.031 0.212) 4.076 5.202 ( -2.370 -4.179 -2.496) 5.414 5.395 ( 0.638 -0.502 1.384) 1.604 5.445 ( 1.406 -0.715 -2.313) 2.799 5.625 ( -1.181 0.205 0.769) 1.424 5.641 ( -0.759 1.564 -0.634) 1.850 5.689 ( -0.122 1.915 1.182) 2.254 5.718 ( 0.586 3.881 -1.241) 4.116 6.026 ( 4.189 -0.030 0.146) 4.191 6.032 ( 6.144 0.574 -0.087) 6.171 6.044 ( 5.483 -0.730 -0.023) 5.531 6.051 ( 2.427 -1.423 -0.404) 2.843 6.268 ( -6.016 4.621 1.006) 7.652 6.290 ( -5.776 4.856 -0.810) 7.590 6.430 ( 8.857 -5.274 0.324) 10.314 6.437 ( 8.367 -4.610 -0.315) 9.558 6.485 ( 0.025 2.019 0.851) 2.191 6.502 ( 0.738 2.152 -0.576) 2.347 6.590 ( 6.825 1.455 1.024) 7.053 6.616 ( 7.452 1.453 -0.987) 7.656 6.785 ( -1.879 0.224 0.576) 1.978 6.800 ( -3.267 0.697 -0.667) 3.407 7.021 ( -3.296 -1.723 3.263) 4.948 7.119 ( -4.392 0.247 -4.867) 6.560 7.301 ( 0.040 2.968 0.044) 2.969 7.307 ( -0.055 3.091 -0.398) 3.117 7.664 ( 1.928 7.408 5.130) 9.215 7.793 ( 3.914 10.272 -5.407) 12.251 7.937 ( -0.261 -2.081 3.081) 3.727 8.017 ( -0.277 -0.762 -3.618) 3.708 8.151 ( -0.606 -1.790 0.928) 2.105 8.166 ( -1.478 -2.320 0.004) 2.750 8.220 ( -1.753 -0.781 0.550) 1.996 8.252 ( 0.925 -0.609 -3.362) 3.540 8.354 ( -0.696 -1.763 0.439) 1.946 8.374 ( 0.511 -2.767 -0.563) 2.870 8.540 ( 4.254 2.570 2.405) 5.521 8.569 ( 2.695 1.074 -1.279) 3.170 8.770 ( -1.720 4.706 8.568) 9.925 8.953 ( -2.561 6.515 -6.662) 9.664 ======================= Grid point 82 (30/42) ======================= q-point: ( 0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 5.433 -11.559 2.164) 12.954 1.517 ( 10.835 -15.725 -0.936) 19.119 1.550 ( 5.568 -9.774 -1.936) 11.414 1.628 ( 6.397 -10.239 -5.495) 13.265 1.678 ( -0.371 -5.034 1.838) 5.372 1.733 ( 1.825 0.021 -2.008) 2.714 1.797 ( -2.061 -5.024 0.374) 5.443 1.837 ( -4.293 -1.247 -1.290) 4.653 1.882 ( -2.464 2.052 2.296) 3.944 1.946 ( -4.601 -5.571 2.076) 7.518 1.969 ( -3.009 2.365 -3.041) 4.889 2.009 ( -4.217 -4.168 -1.887) 6.222 2.039 ( -1.587 -2.808 1.557) 3.581 2.064 ( -1.621 -1.171 -2.272) 3.027 2.179 ( -2.062 -7.605 -1.468) 8.015 2.181 ( 1.570 -1.646 4.753) 5.269 2.241 ( -1.860 -1.967 -2.498) 3.684 2.267 ( -2.292 -1.826 -1.298) 3.205 2.348 ( 0.937 -0.675 2.523) 2.774 2.414 ( 2.480 0.478 -1.447) 2.911 2.476 ( -0.862 1.381 3.461) 3.825 2.513 ( 0.809 5.708 1.353) 5.922 2.549 ( -1.231 3.633 1.451) 4.101 2.564 ( 0.826 -0.878 0.178) 1.218 2.609 ( -0.948 6.041 2.582) 6.638 2.693 ( 0.200 0.977 5.198) 5.293 2.717 ( 0.506 3.872 -3.722) 5.395 2.771 ( -0.996 2.933 1.444) 3.417 2.819 ( -2.194 -1.707 -1.305) 3.071 2.827 ( -1.302 -3.154 0.178) 3.417 2.890 ( 2.123 -0.532 1.440) 2.620 2.923 ( 4.024 1.477 1.274) 4.472 2.977 ( 0.419 3.725 -0.019) 3.748 3.021 ( -1.765 4.175 2.903) 5.382 3.083 ( 0.852 1.992 -2.325) 3.178 3.136 ( 2.093 6.180 -5.931) 8.818 3.194 ( -2.566 0.050 -1.324) 2.888 3.219 ( 0.666 0.119 -2.039) 2.148 3.308 ( 0.806 -2.656 3.277) 4.294 3.386 ( 5.442 0.931 0.321) 5.530 3.418 ( 1.586 2.701 1.599) 3.517 3.461 ( 2.231 4.046 4.587) 6.511 3.579 ( 1.907 0.502 -4.476) 4.891 3.611 ( 1.043 3.760 -3.958) 5.558 3.638 ( -2.952 -2.144 1.896) 4.112 3.680 ( -2.014 0.715 -0.848) 2.299 3.737 ( -1.447 0.703 -0.336) 1.644 3.748 ( -1.807 2.167 0.026) 2.822 3.808 ( -1.554 -1.931 1.128) 2.723 3.848 ( -1.973 -2.097 -2.305) 3.689 3.953 ( -2.794 -2.247 1.314) 3.819 3.995 ( -4.655 -0.590 -2.552) 5.342 4.033 ( 0.164 -2.317 2.976) 3.775 4.096 ( -0.710 2.454 2.420) 3.519 4.121 ( 2.211 -1.327 -0.374) 2.606 4.160 ( 0.897 -0.944 -5.636) 5.784 4.303 ( 1.628 -2.148 -0.805) 2.812 4.321 ( 0.479 -1.612 -2.572) 3.073 4.494 ( -4.328 -0.503 1.591) 4.638 4.510 ( -1.467 -0.914 0.179) 1.738 4.679 ( 1.767 -2.610 2.680) 4.137 4.708 ( -1.826 0.228 0.848) 2.026 4.876 ( -2.107 -1.700 1.341) 3.021 4.904 ( -3.220 -2.551 -0.892) 4.204 4.997 ( 0.323 -1.083 1.099) 1.577 5.007 ( -0.187 -2.404 0.618) 2.489 5.054 ( 0.730 -4.351 2.118) 4.894 5.108 ( 3.720 -3.475 -1.970) 5.458 5.209 ( -1.102 -4.008 2.937) 5.090 5.278 ( 0.091 -3.689 -2.249) 4.321 5.395 ( -0.781 0.415 0.769) 1.172 5.454 ( 1.146 0.763 -3.350) 3.622 5.614 ( -1.303 0.648 0.440) 1.520 5.628 ( -0.007 -0.108 -0.427) 0.440 5.655 ( 0.469 1.679 0.609) 1.846 5.667 ( 1.514 1.440 -0.111) 2.093 6.027 ( -2.796 2.081 0.263) 3.496 6.033 ( -2.506 1.502 -0.165) 2.927 6.085 ( 9.172 1.078 0.176) 9.236 6.091 ( 9.861 1.478 -0.237) 9.974 6.170 ( -3.224 0.765 0.225) 3.321 6.177 ( -3.246 2.004 -0.310) 3.828 6.400 ( 0.496 4.047 0.034) 4.078 6.401 ( 0.658 4.297 -0.051) 4.347 6.547 ( -5.301 2.162 1.110) 5.832 6.572 ( -5.778 1.732 -0.927) 6.103 6.620 ( 9.185 -4.386 0.306) 10.183 6.628 ( 9.360 -3.037 -0.362) 9.847 6.811 ( 1.391 -2.288 0.157) 2.682 6.815 ( 1.630 -2.233 -0.138) 2.768 7.011 ( -2.912 -0.287 1.941) 3.511 7.060 ( -3.582 2.333 -2.081) 4.755 7.237 ( 0.077 3.699 0.193) 3.705 7.242 ( 0.063 3.675 -0.135) 3.678 7.535 ( -0.786 5.372 3.316) 6.362 7.621 ( 1.917 8.740 -3.668) 9.670 7.971 ( -0.479 -1.725 1.827) 2.557 8.015 ( -0.342 0.535 -1.774) 1.884 8.179 ( -0.207 -1.485 0.488) 1.577 8.190 ( -0.838 -0.979 -0.195) 1.304 8.231 ( -1.135 -1.371 0.227) 1.794 8.263 ( 0.141 -0.160 -2.976) 2.984 8.382 ( -0.579 -1.775 2.297) 2.960 8.430 ( 0.585 -1.898 -1.166) 2.304 8.541 ( 3.482 0.067 4.022) 5.321 8.589 ( 3.068 -0.209 -0.841) 3.188 8.684 ( -1.905 1.763 3.557) 4.403 8.804 ( -2.817 7.123 -5.236) 9.279 ======================= Grid point 83 (31/42) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -1.379 2.074 0.887) 2.644 1.639 ( 0.487 3.763 1.331) 4.021 1.672 ( 2.152 3.041 -0.900) 3.832 1.676 ( 0.677 8.507 -2.236) 8.822 1.722 ( -2.752 4.600 1.060) 5.464 1.794 ( -1.824 7.249 -3.286) 8.165 1.810 ( -0.582 -0.925 -0.555) 1.226 1.840 ( -0.220 -2.425 -2.622) 3.578 1.891 ( 5.881 -6.818 1.095) 9.070 1.936 ( 5.565 -8.248 -2.149) 10.179 2.018 ( -3.062 -2.757 2.255) 4.697 2.055 ( 0.216 -0.625 0.077) 0.666 2.058 ( -0.951 -0.748 0.719) 1.407 2.102 ( -0.360 -0.333 -1.616) 1.689 2.243 ( -2.958 -4.668 2.631) 6.120 2.250 ( -2.556 -1.813 1.572) 3.506 2.288 ( -3.699 -1.180 0.053) 3.883 2.319 ( 0.754 3.993 2.729) 4.895 2.336 ( 0.089 -1.038 -3.469) 3.622 2.375 ( 1.130 -2.924 2.123) 3.786 2.402 ( 1.132 3.444 -3.068) 4.749 2.445 ( 3.201 -3.396 -2.714) 5.399 2.532 ( -1.479 1.303 3.287) 3.833 2.554 ( 0.343 -3.247 3.255) 4.610 2.608 ( -1.419 -1.206 -1.360) 2.306 2.618 ( -1.448 3.931 -3.559) 5.497 2.712 ( 1.300 -2.013 4.868) 5.426 2.726 ( 1.781 1.331 4.335) 4.872 2.825 ( -3.748 -1.152 0.931) 4.030 2.876 ( -0.496 -0.600 -0.099) 0.784 2.901 ( -1.197 2.278 4.203) 4.928 2.916 ( 0.689 3.207 2.096) 3.892 2.930 ( -0.035 -0.039 0.873) 0.875 2.964 ( 2.747 -0.931 -5.742) 6.433 3.047 ( 0.461 2.625 -5.456) 6.072 3.077 ( 1.104 0.202 -6.002) 6.106 3.183 ( -1.836 -0.385 1.270) 2.266 3.234 ( 0.169 -0.756 -1.675) 1.846 3.335 ( 0.008 2.244 5.891) 6.304 3.360 ( 0.254 -1.097 4.961) 5.087 3.410 ( 3.788 2.942 -2.571) 5.442 3.432 ( 3.681 -0.292 5.996) 7.042 3.539 ( -2.923 2.413 -4.981) 6.259 3.599 ( 2.573 0.076 -1.234) 2.854 3.661 ( -0.270 -1.741 0.095) 1.764 3.669 ( 0.464 -0.353 -0.546) 0.799 3.705 ( -2.311 0.678 -0.455) 2.451 3.732 ( -2.611 -1.500 -4.093) 5.081 3.851 ( 0.928 -2.714 0.674) 2.947 3.876 ( 2.406 -2.009 -1.000) 3.290 3.968 ( -3.624 0.381 1.211) 3.840 3.982 ( -3.479 -1.256 1.627) 4.041 4.051 ( -2.335 -0.429 1.387) 2.749 4.081 ( 1.477 -1.427 2.474) 3.216 4.147 ( 2.980 0.488 -2.047) 3.648 4.180 ( 1.797 0.149 -5.336) 5.632 4.337 ( 2.419 0.377 -1.161) 2.710 4.350 ( 2.786 -0.164 -1.759) 3.299 4.462 ( -6.670 -0.365 1.433) 6.832 4.487 ( -6.605 -0.223 -0.669) 6.642 4.720 ( 6.601 0.238 2.923) 7.223 4.753 ( 7.457 -0.804 -0.250) 7.505 4.889 ( -5.878 -1.465 2.070) 6.401 4.932 ( -6.015 -2.994 -1.373) 6.858 5.019 ( 2.328 -0.102 1.950) 3.039 5.039 ( 0.630 -1.033 0.171) 1.222 5.088 ( -0.610 1.204 2.228) 2.605 5.143 ( 2.790 2.353 -2.008) 4.166 5.272 ( 0.407 -2.223 2.825) 3.618 5.307 ( 2.943 1.707 1.193) 3.605 5.391 ( -2.895 -1.346 -1.880) 3.705 5.433 ( 0.429 1.807 -4.211) 4.602 5.600 ( -1.283 -0.243 0.319) 1.345 5.610 ( -0.949 0.493 -0.364) 1.130 5.668 ( 1.792 -1.380 0.530) 2.323 5.673 ( 2.019 -0.764 0.196) 2.167 5.932 ( -5.115 4.008 0.362) 6.508 5.940 ( -5.203 4.448 -0.349) 6.854 6.129 ( 8.916 -0.111 0.427) 8.927 6.138 ( 8.631 -1.117 -0.315) 8.708 6.190 ( 0.176 -3.251 0.184) 3.261 6.195 ( 0.806 -2.798 -0.213) 2.919 6.340 ( 0.068 2.095 0.239) 2.109 6.345 ( 0.143 1.672 -0.143) 1.684 6.450 ( -10.391 2.214 0.335) 10.630 6.460 ( -9.624 3.663 -0.477) 10.309 6.696 ( 3.844 2.226 0.152) 4.445 6.700 ( 3.607 2.079 -0.086) 4.164 6.839 ( 1.026 0.278 0.326) 1.112 6.848 ( 1.146 0.577 -0.334) 1.326 7.027 ( -0.166 -0.937 0.492) 1.071 7.037 ( 0.464 -3.856 -0.362) 3.901 7.193 ( -0.163 -0.072 0.195) 0.264 7.194 ( -0.066 0.199 0.127) 0.245 7.489 ( -1.360 -1.618 1.139) 2.401 7.526 ( 0.945 1.929 -1.804) 2.805 7.999 ( -0.037 -1.479 0.163) 1.488 8.001 ( 0.042 0.804 0.103) 0.812 8.194 ( -0.207 0.127 0.272) 0.365 8.203 ( 0.397 -0.942 -0.477) 1.128 8.250 ( -0.632 -0.894 -0.349) 1.149 8.263 ( 0.185 -0.042 -1.639) 1.650 8.406 ( -0.584 -1.086 2.512) 2.798 8.445 ( 2.532 1.518 1.139) 3.165 8.522 ( -3.066 2.230 2.231) 4.399 8.594 ( 2.622 2.205 -0.241) 3.434 8.673 ( -2.898 2.130 -0.040) 3.597 8.736 ( 1.562 -5.360 -3.459) 6.568 ======================= Grid point 84 (32/42) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -3.168 19.780 2.229) 20.155 1.448 ( -1.495 12.984 -8.646) 15.670 1.450 ( -0.463 15.722 3.355) 16.083 1.571 ( 0.186 12.349 -5.904) 13.689 1.692 ( -0.188 0.158 0.096) 0.264 1.710 ( 0.176 2.148 -1.075) 2.408 1.799 ( -0.469 1.213 3.471) 3.706 1.865 ( -0.276 -1.533 -2.124) 2.633 1.920 ( -0.295 8.176 4.975) 9.575 1.978 ( 0.814 3.974 1.699) 4.398 2.010 ( -0.321 6.669 3.546) 7.560 2.035 ( -0.352 -0.717 1.035) 1.307 2.072 ( 0.276 0.561 -1.296) 1.439 2.112 ( 2.473 0.179 -2.610) 3.600 2.162 ( -1.633 7.118 0.812) 7.348 2.195 ( -2.627 5.962 -0.715) 6.554 2.201 ( 1.113 0.459 3.649) 3.843 2.347 ( 1.374 -1.311 -5.709) 6.016 2.412 ( 2.437 -2.294 0.508) 3.385 2.421 ( 3.377 0.696 0.793) 3.538 2.450 ( -1.804 1.741 1.962) 3.184 2.491 ( -2.049 1.366 -1.443) 2.854 2.556 ( 0.033 -6.332 1.569) 6.524 2.600 ( 3.222 -5.924 0.242) 6.748 2.644 ( -2.141 -3.382 -1.064) 4.142 2.663 ( 0.162 -6.926 3.380) 7.709 2.739 ( 2.748 -1.527 2.205) 3.840 2.768 ( -1.044 -2.696 4.966) 5.747 2.792 ( -3.163 4.519 5.719) 7.946 2.833 ( 0.471 -0.032 -3.402) 3.434 2.852 ( -0.780 1.502 0.766) 1.858 2.918 ( 2.457 -3.673 0.722) 4.478 2.976 ( -0.442 -4.098 -2.503) 4.823 3.032 ( -0.486 -3.520 -4.850) 6.012 3.052 ( -0.787 -4.187 -5.403) 6.881 3.067 ( -2.902 -0.001 -9.125) 9.575 3.176 ( -0.831 0.120 2.823) 2.945 3.249 ( 0.420 -0.679 -2.354) 2.486 3.348 ( 2.716 -1.557 0.920) 3.263 3.368 ( 2.944 2.715 -0.361) 4.022 3.396 ( -1.897 -3.866 3.755) 5.714 3.456 ( 0.357 -1.171 3.830) 4.021 3.531 ( -0.117 -0.984 0.820) 1.286 3.614 ( 2.096 0.243 -1.499) 2.588 3.653 ( -2.775 -0.501 1.534) 3.210 3.697 ( 0.364 -1.133 -1.952) 2.286 3.713 ( -0.943 -3.140 -0.599) 3.333 3.782 ( -0.385 -3.763 -4.294) 5.722 3.856 ( 1.078 3.651 5.313) 6.536 3.915 ( 1.796 2.401 4.270) 5.218 3.953 ( 0.603 -3.264 1.380) 3.595 3.991 ( -2.796 -1.620 -0.460) 3.264 4.051 ( -0.310 0.841 -1.667) 1.892 4.119 ( 1.334 -1.231 0.800) 1.983 4.137 ( 0.184 1.335 -4.844) 5.028 4.172 ( 1.171 1.771 -3.323) 3.943 4.310 ( 0.575 3.142 -0.139) 3.197 4.337 ( 2.062 3.545 -1.800) 4.479 4.450 ( -2.931 -2.416 1.982) 4.284 4.489 ( -2.221 -3.015 -1.134) 3.913 4.751 ( 6.134 0.871 2.843) 6.817 4.784 ( 2.781 0.539 -0.260) 2.844 4.849 ( -5.915 1.225 4.010) 7.250 4.933 ( -2.289 0.094 -2.151) 3.142 4.990 ( 1.359 5.446 3.652) 6.697 5.037 ( -0.432 2.049 1.578) 2.622 5.059 ( 2.574 2.376 -1.552) 3.832 5.072 ( 0.158 3.282 -1.079) 3.458 5.284 ( 1.273 1.449 2.066) 2.826 5.294 ( 5.053 1.146 1.271) 5.335 5.379 ( -4.623 0.530 -2.101) 5.106 5.393 ( -1.266 2.068 -3.342) 4.129 5.601 ( -0.793 -0.713 0.597) 1.222 5.621 ( -0.621 -2.043 -0.989) 2.354 5.719 ( 4.498 -1.884 0.133) 4.879 5.721 ( 4.320 -1.992 0.017) 4.757 5.838 ( -6.274 1.778 0.027) 6.521 5.841 ( -6.018 1.592 -0.136) 6.226 6.183 ( 6.470 3.113 0.412) 7.191 6.189 ( 6.923 2.185 0.101) 7.260 6.277 ( 2.629 -5.161 -0.005) 5.792 6.279 ( 3.117 -5.211 -0.077) 6.073 6.329 ( -7.844 3.119 0.140) 8.442 6.331 ( -5.804 1.117 -0.084) 5.911 6.352 ( -3.747 -3.899 0.429) 5.424 6.369 ( -5.248 -3.674 -0.807) 6.457 6.592 ( -0.758 7.772 0.184) 7.811 6.595 ( -1.232 7.454 -0.093) 7.556 6.836 ( 1.388 1.097 0.512) 1.842 6.848 ( 1.695 -0.077 -0.463) 1.758 7.066 ( 0.864 -1.739 2.493) 3.160 7.133 ( 1.297 -4.806 -3.050) 5.837 7.232 ( -0.158 -3.418 0.299) 3.435 7.236 ( -0.179 -3.556 0.008) 3.561 7.548 ( 0.162 -3.399 0.534) 3.445 7.570 ( -1.058 -7.128 -1.249) 7.313 7.981 ( 0.166 1.572 1.658) 2.290 8.022 ( 0.098 -0.649 -1.776) 1.894 8.185 ( 0.109 0.848 1.095) 1.390 8.217 ( 0.735 0.005 -1.547) 1.713 8.251 ( -0.042 0.368 0.365) 0.520 8.269 ( 0.533 0.209 -0.820) 1.000 8.399 ( 0.455 3.128 3.370) 4.620 8.420 ( -0.131 -0.828 2.560) 2.694 8.481 ( -0.468 4.724 -2.189) 5.228 8.502 ( -2.464 0.613 -3.485) 4.311 8.715 ( 0.444 -3.894 6.770) 7.822 8.861 ( 0.939 -6.703 -5.481) 8.709 ======================= Grid point 85 (33/42) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 18.822 8.197) 20.529 1.084 ( 0.000 21.764 7.023) 22.869 1.220 ( 0.000 11.002 -16.098) 19.498 1.273 ( 0.000 18.024 -8.898) 20.100 1.588 ( 0.000 22.142 12.947) 25.649 1.635 ( 0.000 5.532 4.156) 6.920 1.712 ( -0.000 -0.028 -3.971) 3.971 1.764 ( 0.000 2.339 6.254) 6.677 1.839 ( 0.000 8.369 -3.557) 9.093 1.891 ( -0.000 -0.632 -3.570) 3.626 1.940 ( 0.000 1.039 8.147) 8.213 1.984 ( 0.000 5.292 1.632) 5.538 2.039 ( 0.000 3.650 -1.486) 3.941 2.065 ( -0.000 -0.284 0.055) 0.290 2.104 ( 0.000 2.037 -3.253) 3.838 2.114 ( 0.000 0.837 -2.899) 3.018 2.193 ( 0.000 1.556 4.241) 4.518 2.353 ( 0.000 3.572 -3.703) 5.145 2.390 ( -0.000 -2.100 -8.652) 8.903 2.406 ( 0.000 3.487 -7.006) 7.826 2.410 ( 0.000 2.463 1.280) 2.776 2.434 ( 0.000 2.469 -0.913) 2.632 2.620 ( 0.000 1.905 6.083) 6.374 2.685 ( 0.000 2.525 7.073) 7.511 2.727 ( -0.000 -9.069 3.512) 9.726 2.750 ( 0.000 5.544 -4.666) 7.246 2.760 ( -0.000 -3.422 2.879) 4.472 2.794 ( -0.000 -6.233 6.490) 8.998 2.810 ( 0.000 0.241 -1.008) 1.036 2.854 ( -0.000 -6.910 0.795) 6.955 2.908 ( -0.000 -7.239 -3.463) 8.024 3.023 ( -0.000 -1.207 -9.801) 9.875 3.031 ( -0.000 -5.726 2.102) 6.100 3.081 ( -0.000 -4.341 1.494) 4.590 3.115 ( -0.000 -2.992 -4.070) 5.051 3.156 ( -0.000 -6.044 -3.902) 7.194 3.168 ( 0.000 0.357 3.412) 3.430 3.272 ( -0.000 -1.924 -4.718) 5.095 3.319 ( 0.000 2.500 4.227) 4.911 3.410 ( 0.000 2.747 5.223) 5.901 3.426 ( -0.000 -5.329 -4.114) 6.732 3.519 ( 0.000 1.791 -2.162) 2.808 3.528 ( -0.000 -4.435 5.324) 6.929 3.616 ( -0.000 -0.618 -2.029) 2.121 3.673 ( -0.000 -1.456 2.702) 3.069 3.710 ( 0.000 3.057 5.793) 6.550 3.743 ( -0.000 -2.064 -3.021) 3.659 3.821 ( -0.000 -1.442 1.331) 1.963 3.844 ( -0.000 -1.417 -3.916) 4.164 3.851 ( 0.000 5.128 2.191) 5.577 3.998 ( -0.000 -1.389 -0.306) 1.423 4.007 ( 0.000 3.200 0.552) 3.247 4.008 ( -0.000 -0.713 -0.800) 1.072 4.088 ( 0.000 3.764 -3.372) 5.054 4.125 ( 0.000 1.230 -0.503) 1.329 4.137 ( 0.000 1.488 -1.357) 2.013 4.259 ( 0.000 2.886 -0.255) 2.897 4.291 ( -0.000 -1.098 -2.963) 3.160 4.504 ( -0.000 -3.431 2.581) 4.293 4.546 ( -0.000 -3.073 -1.108) 3.267 4.771 ( 0.000 1.846 2.012) 2.731 4.775 ( 0.000 1.050 1.757) 2.047 4.791 ( 0.000 2.288 6.250) 6.656 4.904 ( 0.000 2.225 -1.663) 2.778 4.916 ( -0.000 -0.591 2.134) 2.214 4.963 ( 0.000 3.541 -0.860) 3.643 4.976 ( 0.000 4.281 3.409) 5.473 5.074 ( 0.000 0.373 -3.162) 3.184 5.246 ( 0.000 2.921 2.214) 3.666 5.312 ( 0.000 2.806 -2.946) 4.068 5.350 ( -0.000 -3.303 -0.450) 3.333 5.362 ( 0.000 0.104 -1.473) 1.477 5.627 ( -0.000 -2.298 1.638) 2.822 5.670 ( -0.000 -3.376 -1.822) 3.836 5.784 ( -0.000 -1.679 0.317) 1.709 5.794 ( -0.000 -2.293 -0.485) 2.343 5.796 ( -0.000 -0.094 0.059) 0.111 5.798 ( -0.000 -1.062 -0.184) 1.078 6.111 ( 0.000 5.445 1.007) 5.538 6.136 ( 0.000 5.040 -1.033) 5.145 6.228 ( 0.000 3.572 0.354) 3.590 6.238 ( 0.000 3.933 -0.441) 3.958 6.411 ( -0.000 -2.517 1.070) 2.735 6.420 ( -0.000 -5.028 0.172) 5.031 6.426 ( -0.000 -6.025 -0.305) 6.033 6.436 ( -0.000 -2.759 -0.960) 2.921 6.459 ( 0.000 4.394 0.478) 4.420 6.469 ( 0.000 3.527 -0.319) 3.541 6.830 ( -0.000 -0.327 1.455) 1.491 6.863 ( -0.000 -1.176 -1.283) 1.741 7.071 ( 0.000 2.174 3.770) 4.352 7.202 ( -0.000 -0.760 -7.389) 7.428 7.296 ( -0.000 -3.247 0.054) 3.247 7.302 ( -0.000 -3.196 -0.277) 3.208 7.633 ( -0.000 -4.970 3.311) 5.973 7.717 ( -0.000 -8.052 -3.567) 8.807 7.940 ( 0.000 2.573 2.855) 3.844 8.020 ( 0.000 0.901 -4.046) 4.145 8.161 ( 0.000 1.702 1.322) 2.155 8.202 ( 0.000 2.139 -2.622) 3.384 8.230 ( 0.000 1.745 1.518) 2.313 8.257 ( 0.000 1.062 -0.328) 1.112 8.361 ( 0.000 1.845 0.078) 1.847 8.375 ( 0.000 3.834 -0.777) 3.912 8.463 ( -0.000 -3.619 3.169) 4.810 8.522 ( -0.000 -2.418 -2.462) 3.451 8.793 ( -0.000 -4.299 10.006) 10.890 8.995 ( -0.000 -6.925 -7.254) 10.029 ======================= Grid point 88 (34/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 14.451 -0.000 16.060) 21.604 0.856 ( 21.791 -0.000 12.079) 24.914 1.114 ( 15.839 -0.000 -13.875) 21.057 1.148 ( 16.231 -0.000 -11.961) 20.162 1.266 ( 26.244 -0.000 18.961) 32.377 1.548 ( 0.164 -0.000 6.453) 6.455 1.619 ( -3.729 0.000 -2.373) 4.420 1.667 ( 0.091 -0.000 -6.588) 6.589 1.690 ( -12.337 0.000 1.584) 12.438 1.816 ( 0.975 -0.000 -4.132) 4.245 1.890 ( -2.593 0.000 5.381) 5.973 1.975 ( -2.226 0.000 -8.075) 8.376 1.996 ( -4.366 0.000 5.029) 6.660 2.038 ( -1.521 0.000 -5.916) 6.108 2.066 ( -2.667 0.000 -1.556) 3.088 2.072 ( -2.128 0.000 -8.636) 8.894 2.132 ( 4.325 -0.000 2.290) 4.894 2.155 ( -1.026 0.000 1.937) 2.192 2.260 ( -3.156 0.000 1.793) 3.629 2.365 ( 0.134 -0.000 -5.112) 5.114 2.394 ( -1.394 0.000 -2.721) 3.057 2.439 ( -0.601 0.000 -2.619) 2.687 2.506 ( -0.138 0.000 -4.184) 4.186 2.513 ( -2.709 0.000 -3.680) 4.570 2.677 ( -0.152 0.000 6.451) 6.453 2.814 ( 1.817 -0.000 -1.849) 2.592 2.894 ( -1.225 0.000 5.703) 5.833 2.914 ( -0.178 0.000 2.453) 2.459 2.921 ( 0.873 -0.000 1.052) 1.366 2.962 ( -1.086 0.000 2.416) 2.649 3.003 ( -3.567 0.000 -2.422) 4.312 3.067 ( 2.225 -0.000 -2.436) 3.299 3.075 ( 0.586 -0.000 1.772) 1.866 3.134 ( -2.456 0.000 5.072) 5.635 3.200 ( -1.944 0.000 4.840) 5.216 3.212 ( 3.246 -0.000 -6.027) 6.846 3.287 ( -4.300 0.000 -1.264) 4.482 3.336 ( -4.375 0.000 3.163) 5.399 3.349 ( 1.307 -0.000 5.974) 6.115 3.405 ( 4.561 -0.000 -2.022) 4.989 3.406 ( -3.581 0.000 -2.884) 4.598 3.481 ( -3.390 0.000 -10.956) 11.468 3.533 ( 10.044 -0.000 7.773) 12.700 3.673 ( 0.602 -0.000 3.728) 3.776 3.677 ( 3.384 -0.000 -2.200) 4.036 3.680 ( 0.055 -0.000 2.307) 2.308 3.735 ( 0.116 -0.000 -1.561) 1.565 3.763 ( 0.112 -0.000 -2.180) 2.183 3.765 ( -0.300 0.000 3.017) 3.032 3.826 ( 2.259 -0.000 -5.872) 6.291 3.855 ( -4.927 0.000 2.375) 5.469 3.933 ( -5.028 0.000 -3.236) 5.979 4.010 ( -1.878 0.000 0.937) 2.099 4.068 ( -0.511 0.000 -3.242) 3.282 4.163 ( 2.987 -0.000 2.181) 3.698 4.200 ( 2.216 -0.000 -0.806) 2.358 4.371 ( 0.157 -0.000 1.853) 1.860 4.397 ( -1.786 0.000 0.604) 1.885 4.478 ( -5.611 0.000 3.456) 6.590 4.520 ( -7.934 0.000 -0.932) 7.989 4.575 ( -2.817 0.000 0.879) 2.951 4.582 ( -2.680 0.000 0.255) 2.692 4.717 ( -1.220 0.000 6.705) 6.815 4.791 ( -1.291 0.000 7.653) 7.761 4.845 ( -0.885 0.000 -3.820) 3.921 4.916 ( -2.500 0.000 -2.312) 3.405 4.992 ( -3.473 0.000 1.325) 3.717 5.065 ( -3.242 0.000 -5.054) 6.004 5.120 ( 1.016 -0.000 3.072) 3.236 5.204 ( -0.410 0.000 -3.615) 3.638 5.364 ( -2.331 0.000 1.552) 2.800 5.410 ( -4.000 0.000 -2.161) 4.547 5.656 ( -1.624 0.000 2.928) 3.348 5.715 ( -1.928 0.000 3.695) 4.168 5.715 ( -0.083 0.000 -1.999) 2.001 5.813 ( -3.772 0.000 -4.050) 5.535 5.970 ( 1.643 -0.000 0.925) 1.886 5.989 ( 2.307 -0.000 -0.640) 2.394 6.159 ( 16.604 -0.000 0.753) 16.621 6.178 ( 16.075 -0.000 -0.836) 16.097 6.179 ( 2.807 -0.000 0.114) 2.809 6.183 ( 2.404 -0.000 -0.159) 2.410 6.333 ( -1.391 0.000 0.189) 1.404 6.335 ( -0.784 0.000 0.022) 0.784 6.560 ( -0.837 0.000 -0.012) 0.837 6.561 ( -1.005 0.000 -0.057) 1.007 6.664 ( 11.029 -0.000 5.479) 12.315 6.812 ( -2.155 0.000 -4.230) 4.747 6.842 ( -4.517 0.000 0.795) 4.587 6.857 ( 0.473 -0.000 1.008) 1.114 6.864 ( -0.390 0.000 -0.848) 0.934 6.934 ( 7.994 -0.000 -9.219) 12.202 7.362 ( -0.376 0.000 0.094) 0.387 7.371 ( -0.257 0.000 -0.648) 0.697 7.832 ( 5.751 -0.000 7.636) 9.559 7.895 ( 0.496 -0.000 3.708) 3.741 7.962 ( 0.466 -0.000 -2.341) 2.386 8.035 ( 4.626 -0.000 -8.191) 9.407 8.102 ( -0.639 0.000 0.741) 0.979 8.110 ( -0.281 0.000 0.008) 0.281 8.210 ( -1.336 0.000 -0.260) 1.361 8.235 ( 2.459 -0.000 -4.748) 5.347 8.288 ( 0.212 -0.000 1.957) 1.969 8.353 ( 1.343 -0.000 -2.892) 3.189 8.607 ( 1.583 -0.000 1.319) 2.061 8.646 ( 0.896 -0.000 -1.915) 2.114 8.971 ( -2.966 0.000 4.902) 5.729 9.049 ( -2.796 0.000 -2.311) 3.628 ======================= Grid point 89 (35/42) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 14.670 -9.066 11.770) 20.879 1.014 ( 20.111 -5.933 8.714) 22.706 1.233 ( 15.079 -4.711 -9.985) 18.688 1.291 ( 9.721 -3.721 -15.337) 18.536 1.539 ( 5.084 -5.322 6.467) 9.797 1.591 ( -2.067 -8.505 4.452) 9.820 1.625 ( -7.050 -3.180 0.235) 7.738 1.676 ( -5.519 -5.189 2.018) 7.839 1.694 ( 0.054 -3.033 -3.749) 4.823 1.808 ( 0.548 0.171 -1.300) 1.421 1.890 ( -2.262 -1.143 4.506) 5.170 1.947 ( -3.595 -0.134 -4.190) 5.523 1.967 ( -1.004 0.706 3.983) 4.168 2.053 ( 0.433 -2.319 0.693) 2.459 2.073 ( 0.416 -1.442 -0.767) 1.686 2.082 ( 0.704 -2.899 -0.044) 2.984 2.142 ( 1.904 -0.580 0.558) 2.067 2.236 ( -1.284 -5.226 -6.918) 8.764 2.263 ( 1.940 -1.848 1.295) 2.976 2.330 ( 0.727 1.241 0.997) 1.750 2.388 ( 1.481 -1.830 -2.748) 3.619 2.460 ( -0.193 0.965 -7.603) 7.666 2.545 ( -3.826 -6.096 -0.453) 7.211 2.567 ( -3.512 -5.870 -2.555) 7.302 2.690 ( -1.333 -1.241 6.613) 6.859 2.805 ( 0.245 2.167 1.060) 2.425 2.832 ( -1.257 4.527 3.415) 5.808 2.876 ( -0.283 3.836 0.193) 3.852 2.893 ( 2.162 3.085 3.897) 5.420 2.930 ( -2.429 4.042 -0.046) 4.716 2.934 ( -4.014 3.173 -2.921) 5.892 3.066 ( -0.064 2.618 -1.897) 3.234 3.090 ( 0.161 -0.629 3.484) 3.544 3.118 ( -1.857 -0.007 5.580) 5.881 3.165 ( 2.574 1.383 -2.066) 3.579 3.221 ( 0.041 3.434 -2.523) 4.262 3.237 ( -0.511 -0.096 -2.231) 2.291 3.279 ( -1.131 2.412 1.632) 3.124 3.323 ( -1.325 2.348 -3.661) 4.547 3.415 ( -0.939 1.760 -3.243) 3.808 3.448 ( -0.437 -4.639 1.283) 4.832 3.502 ( 2.417 -2.857 -2.460) 4.479 3.614 ( 3.991 -1.585 3.438) 5.500 3.658 ( 2.374 1.829 1.248) 3.246 3.690 ( 0.119 2.922 1.638) 3.352 3.704 ( 1.925 -0.710 1.844) 2.759 3.712 ( 0.964 0.365 0.827) 1.322 3.734 ( -1.416 0.206 0.535) 1.527 3.777 ( -0.505 -0.473 -1.488) 1.642 3.823 ( -0.125 1.065 -3.227) 3.401 3.874 ( -2.180 -3.861 1.611) 4.718 3.942 ( -1.876 -3.245 -4.785) 6.078 3.967 ( -5.002 2.208 1.965) 5.810 4.062 ( -0.325 0.174 -4.750) 4.765 4.174 ( 2.341 0.480 1.550) 2.848 4.198 ( 2.019 1.662 -0.171) 2.621 4.281 ( 0.271 4.199 2.493) 4.891 4.336 ( -0.822 3.992 -2.172) 4.618 4.493 ( -5.109 -1.659 0.999) 5.464 4.512 ( -4.694 -0.251 -0.251) 4.708 4.556 ( -5.232 -0.836 2.521) 5.868 4.565 ( -4.162 -3.046 1.956) 5.516 4.787 ( 0.415 -6.761 5.157) 8.514 4.836 ( -0.176 -4.351 4.984) 6.619 4.899 ( 0.985 -5.452 -3.143) 6.370 4.914 ( -0.116 -0.426 -0.827) 0.937 4.955 ( -1.516 1.352 1.684) 2.639 5.032 ( -0.487 1.689 -3.201) 3.652 5.125 ( -1.990 -1.078 -0.115) 2.266 5.173 ( -1.612 2.598 -2.876) 4.198 5.373 ( -0.793 -1.909 1.363) 2.476 5.413 ( -1.741 -2.384 -1.750) 3.432 5.632 ( -0.871 1.192 2.505) 2.907 5.680 ( 0.156 2.159 -0.196) 2.173 5.709 ( -1.072 0.745 1.087) 1.699 5.774 ( -2.095 1.909 -2.930) 4.077 6.000 ( 1.639 -1.684 0.735) 2.462 6.017 ( 3.013 -0.959 -0.637) 3.226 6.135 ( 7.837 2.982 0.211) 8.388 6.141 ( 7.916 2.714 -0.264) 8.372 6.300 ( -4.161 2.031 0.824) 4.703 6.318 ( -4.187 1.475 -0.642) 4.486 6.363 ( 10.218 -6.301 0.513) 12.016 6.375 ( 10.691 -6.269 -0.522) 12.404 6.536 ( -0.612 2.033 0.542) 2.191 6.547 ( -0.279 1.047 -0.329) 1.132 6.670 ( 4.839 2.757 2.301) 6.026 6.724 ( 1.906 5.357 -1.871) 5.986 6.789 ( -2.086 1.481 0.392) 2.588 6.796 ( -2.601 1.410 -0.243) 2.968 6.948 ( -0.886 -4.210 2.917) 5.198 7.062 ( -0.637 -4.101 -6.896) 8.049 7.344 ( -0.331 1.653 0.132) 1.691 7.352 ( -0.267 1.741 -0.643) 1.875 7.814 ( 4.369 5.518 7.374) 10.194 7.906 ( 0.283 -1.005 3.886) 4.024 7.972 ( 2.047 2.151 -3.750) 4.784 8.005 ( 1.356 2.963 -5.433) 6.335 8.116 ( -0.835 -1.741 0.702) 2.055 8.118 ( -0.414 -1.140 0.318) 1.254 8.201 ( -1.419 -0.107 0.503) 1.510 8.254 ( 1.903 -0.250 -6.120) 6.414 8.305 ( -0.147 -1.953 1.740) 2.619 8.361 ( 0.761 -0.036 -2.587) 2.697 8.603 ( 1.925 1.233 0.568) 2.356 8.621 ( 1.592 2.792 -0.699) 3.290 8.867 ( -0.835 6.317 8.586) 10.692 9.028 ( -2.685 2.506 -5.540) 6.647 ======================= Grid point 90 (36/42) ======================= q-point: ( 0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 15.529 -14.674 3.606) 21.667 1.319 ( 13.253 -13.421 4.444) 19.378 1.439 ( 7.373 -6.724 -8.560) 13.147 1.469 ( 11.766 -10.407 -7.462) 17.390 1.599 ( -1.559 -3.477 4.147) 5.632 1.649 ( -8.733 -5.661 1.135) 10.469 1.707 ( -11.002 -7.339 -0.163) 13.226 1.730 ( -0.330 -1.275 -4.938) 5.111 1.752 ( -10.248 -8.858 -3.038) 13.882 1.822 ( -7.064 -3.038 -5.440) 9.420 1.892 ( -2.147 -2.006 2.205) 3.674 1.946 ( -0.956 -0.596 0.406) 1.197 1.997 ( 1.813 -1.108 2.486) 3.270 2.092 ( 0.738 0.159 -3.158) 3.247 2.122 ( 1.840 -1.809 6.426) 6.925 2.133 ( 1.222 -1.360 6.348) 6.606 2.223 ( -0.344 -1.379 -1.630) 2.163 2.235 ( 0.639 -1.543 3.846) 4.193 2.360 ( 6.249 -0.720 -3.129) 7.026 2.399 ( 1.381 -5.485 -1.754) 5.922 2.433 ( 3.907 -2.985 1.197) 5.061 2.496 ( 3.976 -3.337 -2.240) 5.654 2.596 ( -4.659 -0.053 2.953) 5.516 2.632 ( -3.134 0.611 0.267) 3.204 2.696 ( -2.541 -2.047 3.142) 4.530 2.738 ( 0.082 4.067 1.108) 4.216 2.760 ( 0.123 2.167 0.321) 2.194 2.784 ( -0.715 5.507 -1.698) 5.807 2.799 ( -2.482 2.711 0.833) 3.768 2.827 ( -2.162 3.653 -1.394) 4.468 2.908 ( 2.399 0.168 2.277) 3.312 2.995 ( 0.768 3.567 0.631) 3.703 3.050 ( -1.739 3.411 3.940) 5.494 3.086 ( -0.557 2.797 1.847) 3.398 3.136 ( 0.231 3.858 -0.818) 3.951 3.177 ( -1.288 1.537 -3.493) 4.027 3.240 ( 0.879 0.686 -2.971) 3.173 3.247 ( 2.269 2.048 -3.144) 4.385 3.282 ( 0.399 0.110 3.225) 3.251 3.415 ( 5.061 -1.278 -6.306) 8.186 3.502 ( 1.282 1.879 3.200) 3.926 3.525 ( 0.640 0.194 0.410) 0.784 3.596 ( -0.949 3.467 1.288) 3.818 3.617 ( -0.251 2.356 -0.764) 2.490 3.640 ( -6.259 -1.284 -4.106) 7.595 3.700 ( 1.584 3.615 -3.355) 5.180 3.722 ( -0.238 -1.766 2.979) 3.471 3.755 ( 1.245 -0.566 0.938) 1.658 3.788 ( -0.378 0.498 0.950) 1.137 3.809 ( 0.446 -0.788 -0.674) 1.129 3.901 ( -5.041 -0.147 3.329) 6.043 3.946 ( -1.378 -3.142 0.344) 3.448 3.981 ( -2.649 -2.211 -2.992) 4.567 4.085 ( 1.320 -2.802 -6.232) 6.959 4.141 ( -1.219 3.528 2.690) 4.601 4.175 ( 3.469 1.129 0.162) 3.652 4.269 ( 0.823 -1.609 0.066) 1.809 4.294 ( -1.045 -0.689 -2.073) 2.422 4.482 ( -1.583 0.754 1.754) 2.480 4.499 ( 0.287 -0.090 0.517) 0.598 4.568 ( -5.834 -5.309 3.132) 8.487 4.611 ( -6.613 -5.010 0.400) 8.307 4.898 ( 1.780 -1.114 1.640) 2.664 4.906 ( 1.331 0.627 1.307) 1.968 4.940 ( 0.806 -3.695 1.396) 4.032 4.957 ( -0.570 -4.072 2.090) 4.613 4.988 ( 0.722 0.430 -0.059) 0.842 5.034 ( 1.887 -5.066 -1.972) 5.754 5.132 ( -2.175 -1.742 0.112) 2.789 5.173 ( -2.063 -5.361 -3.359) 6.655 5.401 ( 0.341 -0.470 1.562) 1.666 5.454 ( 0.373 -1.577 -2.373) 2.873 5.619 ( 0.590 0.063 1.763) 1.860 5.647 ( 0.940 1.535 0.113) 1.804 5.683 ( -0.756 1.169 0.372) 1.441 5.718 ( -1.046 2.753 -1.737) 3.419 6.036 ( 1.671 -0.502 0.268) 1.765 6.045 ( 3.246 0.446 -0.438) 3.306 6.137 ( 0.885 1.786 0.840) 2.163 6.156 ( 2.224 1.280 -0.722) 2.666 6.218 ( 2.416 2.798 0.748) 3.772 6.237 ( 1.252 3.102 -0.741) 3.426 6.460 ( -3.544 3.574 1.090) 5.150 6.484 ( -2.486 4.713 -0.823) 5.392 6.527 ( 5.759 -2.915 0.234) 6.459 6.534 ( 5.393 -3.390 -0.371) 6.381 6.645 ( 1.784 1.247 0.844) 2.335 6.665 ( 0.329 1.406 -0.812) 1.657 6.784 ( 1.685 -1.286 0.208) 2.130 6.788 ( 1.541 -1.245 -0.056) 1.982 6.980 ( -2.827 -0.877 3.221) 4.374 7.071 ( -2.934 1.066 -4.255) 5.278 7.300 ( -0.226 2.749 0.048) 2.759 7.305 ( -0.198 2.973 -0.403) 3.007 7.686 ( 1.396 9.277 6.240) 11.267 7.832 ( 2.194 11.001 -5.503) 12.495 7.934 ( -0.287 -1.745 3.296) 3.740 8.013 ( -0.304 -0.690 -3.227) 3.314 8.144 ( -0.399 -1.818 0.689) 1.985 8.152 ( -0.731 -2.313 0.295) 2.444 8.202 ( -0.967 -0.881 1.027) 1.663 8.264 ( 0.839 0.055 -5.386) 5.451 8.347 ( -0.451 -1.863 0.768) 2.065 8.379 ( 0.207 -2.335 -0.850) 2.493 8.588 ( 2.725 1.842 1.064) 3.457 8.601 ( 2.485 0.053 -0.455) 2.527 8.745 ( -2.090 5.713 8.684) 10.603 8.925 ( -1.673 6.490 -6.317) 9.210 ======================= Grid point 91 (37/42) ======================= q-point: ( 0.62 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 3.933 -5.154 1.727) 6.709 1.626 ( 4.993 -6.995 2.998) 9.102 1.633 ( 6.474 -7.740 0.261) 10.094 1.691 ( 3.075 -10.365 -1.497) 10.914 1.721 ( 4.359 -6.579 -3.955) 8.827 1.751 ( -5.772 -8.671 1.337) 10.502 1.756 ( 2.300 -3.011 -3.082) 4.884 1.775 ( -0.870 -6.611 -2.435) 7.099 1.858 ( -1.127 -1.771 -0.115) 2.102 1.882 ( -4.954 -7.544 -0.722) 9.054 1.912 ( -8.110 -5.771 -2.919) 10.372 1.938 ( -2.154 2.747 -3.338) 4.830 2.023 ( -1.020 -1.121 0.540) 1.608 2.059 ( 0.328 0.076 -3.271) 3.289 2.149 ( -1.672 -3.361 2.002) 4.254 2.196 ( 0.417 -2.964 4.259) 5.205 2.227 ( -0.013 1.546 -0.698) 1.696 2.254 ( -0.364 -3.653 -0.640) 3.727 2.362 ( 0.803 0.380 3.527) 3.637 2.453 ( 2.615 2.534 -0.832) 3.735 2.460 ( -0.119 3.924 2.026) 4.417 2.500 ( -3.082 2.854 -0.907) 4.297 2.556 ( 1.588 1.579 1.871) 2.918 2.577 ( 1.133 2.207 0.088) 2.482 2.599 ( -0.803 6.451 1.784) 6.741 2.677 ( -1.884 2.451 -0.784) 3.189 2.735 ( 1.669 1.354 3.128) 3.795 2.764 ( 0.198 0.929 2.408) 2.589 2.788 ( -2.329 -0.387 -0.507) 2.415 2.814 ( -0.709 -4.011 -1.007) 4.196 2.908 ( 0.682 0.868 1.144) 1.590 2.970 ( 2.737 1.682 1.927) 3.746 2.988 ( 0.729 2.557 1.240) 2.933 3.001 ( -1.224 4.478 3.936) 6.086 3.086 ( 0.107 0.609 -2.609) 2.682 3.154 ( -0.498 2.839 0.465) 2.919 3.177 ( 0.690 2.925 -6.824) 7.456 3.217 ( -0.365 0.519 -4.181) 4.229 3.329 ( 1.421 -2.160 9.868) 10.201 3.429 ( 2.161 4.695 4.038) 6.559 3.480 ( 0.715 4.291 2.901) 5.228 3.483 ( 6.046 0.868 -2.910) 6.766 3.570 ( -3.001 -1.275 -2.937) 4.389 3.606 ( -3.487 -1.550 -1.005) 3.946 3.620 ( 2.324 2.278 -5.973) 6.802 3.656 ( -2.219 -0.934 -4.310) 4.937 3.710 ( -0.756 0.942 2.317) 2.613 3.738 ( -0.328 2.625 -0.270) 2.659 3.792 ( -0.673 -2.182 1.789) 2.901 3.849 ( 1.441 -2.589 -2.490) 3.871 3.907 ( -3.482 -2.212 0.211) 4.130 3.938 ( -3.223 -0.355 -3.179) 4.541 4.038 ( 0.584 -2.964 3.177) 4.384 4.079 ( -1.260 2.475 4.871) 5.607 4.155 ( 0.973 -2.888 -6.421) 7.108 4.186 ( 3.447 0.475 -2.230) 4.133 4.313 ( -0.762 -3.075 0.202) 3.174 4.336 ( 1.997 -2.704 -0.985) 3.503 4.437 ( -3.201 1.452 2.422) 4.268 4.480 ( -2.398 2.478 -0.850) 3.551 4.685 ( -0.576 -6.984 1.952) 7.275 4.702 ( 0.382 -8.043 0.441) 8.065 4.871 ( 0.470 2.496 0.790) 2.660 4.884 ( -0.112 1.963 -0.263) 1.984 4.988 ( -1.081 -2.426 1.005) 2.839 5.000 ( -0.530 -2.602 0.213) 2.664 5.069 ( 0.929 -3.788 3.545) 5.271 5.138 ( 0.933 -4.252 -0.812) 4.428 5.207 ( 0.327 -4.666 1.416) 4.887 5.276 ( -0.141 -5.481 -3.433) 6.469 5.388 ( -0.284 1.664 1.883) 2.529 5.463 ( 0.341 0.765 -3.819) 3.910 5.606 ( -0.071 1.441 1.169) 1.857 5.636 ( 0.972 1.864 -1.049) 2.349 5.655 ( -0.488 0.014 1.392) 1.475 5.681 ( 0.494 0.624 -0.433) 0.906 5.996 ( -1.315 4.675 0.598) 4.893 6.010 ( -0.669 4.694 -0.574) 4.776 6.116 ( -1.599 -2.286 0.216) 2.799 6.123 ( -1.743 -1.348 -0.316) 2.226 6.241 ( 11.042 2.201 0.376) 11.266 6.251 ( 11.239 3.202 -0.410) 11.693 6.366 ( -7.064 1.662 0.316) 7.264 6.373 ( -6.334 2.574 -0.256) 6.842 6.482 ( -2.642 5.629 0.765) 6.265 6.501 ( -3.320 4.961 -0.755) 6.017 6.712 ( 4.294 -2.853 0.225) 5.160 6.717 ( 4.101 -2.532 -0.177) 4.823 6.829 ( 0.869 -1.697 0.352) 1.939 6.837 ( 1.146 -2.056 -0.258) 2.368 6.980 ( -1.598 -1.692 1.688) 2.875 7.023 ( -1.869 1.298 -1.821) 2.914 7.237 ( -0.013 3.698 0.111) 3.699 7.242 ( -0.035 3.594 -0.198) 3.599 7.526 ( -0.403 6.362 4.540) 7.826 7.638 ( 0.718 9.249 -4.485) 10.304 7.966 ( -0.207 -1.844 1.903) 2.658 8.012 ( -0.155 0.430 -1.750) 1.808 8.177 ( -0.080 -1.758 0.188) 1.770 8.183 ( -0.266 -1.203 -0.084) 1.235 8.221 ( -0.469 -1.470 0.642) 1.671 8.264 ( 0.092 0.146 -3.783) 3.787 8.377 ( -0.212 -1.723 2.259) 2.849 8.436 ( 0.278 -2.803 -2.077) 3.500 8.585 ( 3.235 2.117 5.612) 6.814 8.611 ( -0.180 2.020 3.567) 4.104 8.662 ( -1.108 -2.199 -0.851) 2.605 8.776 ( -1.371 7.933 -5.602) 9.808 ======================= Grid point 92 (38/42) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 0.000 6.991 1.295) 7.110 1.647 ( 0.000 3.961 2.850) 4.880 1.671 ( 0.000 8.551 -1.594) 8.699 1.689 ( 0.000 5.857 0.254) 5.862 1.716 ( 0.000 3.243 -2.673) 4.202 1.778 ( 0.000 5.931 -5.474) 8.071 1.802 ( -0.000 -1.403 0.940) 1.689 1.835 ( -0.000 -2.265 -2.335) 3.253 1.940 ( -0.000 -6.220 2.441) 6.682 1.989 ( -0.000 -3.547 3.683) 5.114 1.996 ( -0.000 -7.736 -2.128) 8.023 2.047 ( 0.000 0.222 1.035) 1.058 2.062 ( -0.000 -5.263 -2.591) 5.866 2.082 ( -0.000 -0.238 -1.610) 1.628 2.221 ( -0.000 -5.143 -0.261) 5.149 2.234 ( 0.000 0.494 4.695) 4.721 2.255 ( -0.000 -3.996 -0.968) 4.112 2.325 ( 0.000 4.295 3.160) 5.332 2.339 ( -0.000 -1.586 -3.712) 4.037 2.382 ( -0.000 -2.644 3.244) 4.185 2.412 ( 0.000 1.477 -4.363) 4.606 2.468 ( -0.000 -2.835 -3.559) 4.550 2.522 ( 0.000 1.060 2.958) 3.142 2.557 ( -0.000 -2.750 3.062) 4.115 2.595 ( -0.000 -2.031 -0.731) 2.158 2.605 ( 0.000 4.260 -4.197) 5.981 2.727 ( -0.000 -0.643 4.260) 4.309 2.746 ( 0.000 0.850 9.920) 9.956 2.789 ( -0.000 -1.957 -0.822) 2.122 2.865 ( 0.000 0.808 0.436) 0.918 2.896 ( 0.000 1.095 4.361) 4.496 2.926 ( 0.000 3.372 3.402) 4.790 2.927 ( 0.000 0.206 0.545) 0.583 2.982 ( -0.000 -0.657 -6.598) 6.631 3.058 ( 0.000 4.093 -6.668) 7.824 3.077 ( 0.000 1.115 -7.241) 7.326 3.171 ( -0.000 -0.446 1.016) 1.110 3.232 ( -0.000 -1.253 -2.755) 3.027 3.334 ( 0.000 0.548 9.078) 9.095 3.372 ( 0.000 2.414 3.826) 4.524 3.451 ( -0.000 -0.391 4.831) 4.846 3.451 ( 0.000 3.511 -2.567) 4.349 3.515 ( 0.000 1.276 -2.992) 3.253 3.618 ( -0.000 -0.880 2.881) 3.013 3.667 ( -0.000 -1.191 -1.316) 1.775 3.668 ( 0.000 2.121 0.306) 2.143 3.685 ( -0.000 -1.565 -6.822) 6.999 3.704 ( -0.000 -1.529 -3.343) 3.676 3.868 ( -0.000 -5.374 2.044) 5.749 3.900 ( 0.000 0.236 1.836) 1.851 3.928 ( -0.000 -3.747 -2.711) 4.625 3.957 ( 0.000 0.097 0.563) 0.572 4.031 ( 0.000 0.218 3.393) 3.400 4.091 ( -0.000 -2.194 2.858) 3.603 4.174 ( 0.000 1.914 -3.463) 3.957 4.190 ( -0.000 -0.373 -5.839) 5.851 4.377 ( -0.000 -3.415 1.522) 3.738 4.386 ( 0.000 3.576 0.213) 3.583 4.406 ( 0.000 2.669 -1.044) 2.866 4.410 ( -0.000 -3.758 -1.021) 3.894 4.794 ( -0.000 -3.816 4.007) 5.533 4.823 ( 0.000 2.448 0.697) 2.546 4.833 ( 0.000 2.565 -0.141) 2.569 4.863 ( -0.000 -6.270 -2.049) 6.596 5.031 ( -0.000 -1.729 1.294) 2.159 5.041 ( -0.000 -2.035 0.383) 2.071 5.087 ( 0.000 2.513 3.738) 4.504 5.162 ( 0.000 2.476 -2.109) 3.253 5.278 ( -0.000 -2.388 2.693) 3.599 5.345 ( 0.000 2.318 2.565) 3.458 5.354 ( -0.000 -2.229 -3.157) 3.864 5.435 ( 0.000 2.208 -4.679) 5.174 5.592 ( -0.000 -0.218 0.299) 0.370 5.604 ( 0.000 0.834 -0.547) 0.997 5.681 ( -0.000 -2.325 0.728) 2.436 5.688 ( -0.000 -1.416 0.256) 1.439 5.897 ( 0.000 4.943 0.300) 4.953 5.905 ( 0.000 5.583 -0.360) 5.595 6.179 ( -0.000 -4.698 0.055) 4.698 6.182 ( -0.000 -4.746 -0.167) 4.748 6.226 ( 0.000 1.224 0.912) 1.526 6.246 ( 0.000 0.145 -0.719) 0.733 6.331 ( 0.000 0.519 0.022) 0.520 6.333 ( 0.000 1.012 -0.084) 1.016 6.357 ( 0.000 5.364 1.041) 5.464 6.383 ( 0.000 5.257 -1.024) 5.355 6.719 ( 0.000 4.239 0.158) 4.242 6.722 ( 0.000 4.312 -0.051) 4.312 6.850 ( -0.000 -0.404 0.254) 0.477 6.857 ( 0.000 0.248 -0.308) 0.396 7.026 ( -0.000 -1.955 0.655) 2.062 7.041 ( -0.000 -4.744 -0.534) 4.774 7.192 ( -0.000 -0.043 0.214) 0.218 7.194 ( 0.000 0.238 0.105) 0.260 7.480 ( -0.000 -1.572 1.788) 2.381 7.532 ( 0.000 2.008 -2.413) 3.139 7.999 ( -0.000 -1.613 0.177) 1.623 8.001 ( 0.000 0.663 0.092) 0.669 8.193 ( -0.000 -0.003 0.363) 0.363 8.206 ( -0.000 -1.178 -0.805) 1.427 8.246 ( -0.000 -1.026 0.069) 1.029 8.264 ( -0.000 -0.262 -1.854) 1.872 8.403 ( -0.000 -0.992 2.753) 2.926 8.476 ( -0.000 -1.212 -3.357) 3.569 8.488 ( 0.000 5.571 6.616) 8.649 8.618 ( 0.000 7.860 -4.551) 9.082 8.646 ( -0.000 -3.286 4.531) 5.597 8.747 ( -0.000 -5.635 -3.829) 6.812 ======================= Grid point 97 (39/42) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 16.087 -0.000 12.120) 20.141 1.128 ( 20.500 -0.000 8.883) 22.342 1.275 ( 10.191 -0.000 -14.578) 17.787 1.331 ( 6.030 -0.000 -5.666) 8.275 1.457 ( -3.319 0.000 -0.109) 3.321 1.532 ( 1.759 -0.000 4.429) 4.766 1.533 ( -8.968 0.000 -4.425) 10.000 1.634 ( -7.298 0.000 -0.634) 7.325 1.686 ( 18.850 -0.000 12.654) 22.703 1.804 ( -2.930 0.000 -0.476) 2.969 1.855 ( -1.101 0.000 5.757) 5.862 1.957 ( -9.544 0.000 -8.903) 13.052 1.963 ( -1.740 0.000 5.545) 5.811 2.015 ( 8.151 -0.000 -7.065) 10.787 2.045 ( -1.108 0.000 -3.603) 3.770 2.058 ( -0.303 0.000 -5.826) 5.834 2.150 ( -0.469 0.000 1.438) 1.512 2.171 ( 0.989 -0.000 -0.365) 1.054 2.262 ( 3.720 -0.000 3.868) 5.367 2.331 ( -2.330 0.000 5.285) 5.776 2.370 ( -5.989 0.000 -0.669) 6.026 2.434 ( -0.264 0.000 -2.843) 2.856 2.472 ( -5.106 0.000 -5.607) 7.584 2.491 ( 0.008 -0.000 -8.684) 8.684 2.674 ( -0.287 0.000 7.318) 7.324 2.829 ( 0.580 -0.000 -2.403) 2.472 2.870 ( -1.545 0.000 2.910) 3.294 2.917 ( -1.001 0.000 -1.545) 1.840 2.920 ( -1.427 0.000 2.640) 3.001 2.951 ( -0.734 0.000 -0.070) 0.737 2.953 ( -1.932 0.000 3.602) 4.088 3.085 ( 1.300 -0.000 4.481) 4.666 3.101 ( 2.403 -0.000 -1.064) 2.628 3.102 ( -2.348 0.000 5.388) 5.878 3.194 ( 0.660 -0.000 0.825) 1.057 3.217 ( -5.456 0.000 2.398) 5.960 3.255 ( 3.181 -0.000 -7.300) 7.963 3.312 ( 0.545 -0.000 -2.996) 3.045 3.327 ( -3.854 0.000 -4.245) 5.734 3.396 ( -4.129 0.000 -8.569) 9.512 3.404 ( 2.113 -0.000 2.823) 3.526 3.493 ( 3.055 -0.000 -4.865) 5.745 3.657 ( 6.489 -0.000 6.732) 9.350 3.681 ( 1.193 -0.000 4.612) 4.764 3.690 ( 1.955 -0.000 5.541) 5.876 3.709 ( 0.854 -0.000 2.085) 2.253 3.739 ( 1.589 -0.000 0.429) 1.646 3.765 ( 1.313 -0.000 1.808) 2.235 3.772 ( 0.897 -0.000 -1.874) 2.078 3.809 ( -2.293 0.000 0.510) 2.349 3.835 ( -1.839 0.000 -3.515) 3.967 3.903 ( 0.806 -0.000 -6.771) 6.819 3.958 ( -6.101 0.000 1.784) 6.356 4.059 ( -1.134 0.000 -6.071) 6.176 4.185 ( 0.733 -0.000 2.299) 2.413 4.218 ( 1.214 -0.000 -0.401) 1.279 4.373 ( -3.934 0.000 2.831) 4.847 4.395 ( 2.898 -0.000 0.762) 2.997 4.420 ( -6.329 0.000 -0.125) 6.330 4.435 ( 0.488 -0.000 -0.771) 0.912 4.534 ( -3.372 0.000 1.412) 3.656 4.543 ( -3.280 0.000 0.234) 3.288 4.703 ( -0.977 0.000 6.383) 6.457 4.794 ( 1.150 -0.000 7.397) 7.485 4.831 ( -1.138 0.000 -3.797) 3.963 4.917 ( 1.852 -0.000 -1.444) 2.349 4.957 ( -2.039 0.000 0.689) 2.152 5.021 ( -3.497 0.000 -5.693) 6.681 5.131 ( 0.634 -0.000 2.327) 2.412 5.201 ( -0.028 0.000 -3.352) 3.352 5.336 ( -1.853 0.000 1.015) 2.113 5.364 ( -2.908 0.000 -1.212) 3.151 5.643 ( -0.622 0.000 3.517) 3.572 5.697 ( -0.992 0.000 3.002) 3.162 5.722 ( 0.967 -0.000 -2.847) 3.006 5.773 ( -2.583 0.000 -3.271) 4.168 5.994 ( 1.827 -0.000 1.265) 2.222 6.017 ( 1.876 -0.000 -0.673) 1.993 6.206 ( 1.603 -0.000 0.122) 1.607 6.210 ( 1.967 -0.000 -0.204) 1.978 6.311 ( -1.719 0.000 0.524) 1.797 6.324 ( -0.878 0.000 -0.462) 0.992 6.364 ( 15.227 -0.000 0.692) 15.243 6.380 ( 14.851 -0.000 -0.606) 14.863 6.549 ( -0.782 0.000 -0.001) 0.782 6.550 ( -0.644 0.000 -0.088) 0.650 6.689 ( -6.989 0.000 1.750) 7.205 6.724 ( -9.349 0.000 -1.186) 9.423 6.834 ( 2.654 -0.000 3.003) 4.008 6.869 ( 1.679 -0.000 2.577) 3.076 6.870 ( 0.410 -0.000 -0.847) 0.941 7.012 ( 3.904 -0.000 -8.538) 9.388 7.358 ( -0.283 0.000 0.202) 0.348 7.368 ( -0.203 0.000 -0.625) 0.657 7.899 ( 4.329 -0.000 8.316) 9.375 7.900 ( 0.346 -0.000 4.131) 4.145 7.968 ( 0.397 -0.000 -1.876) 1.917 8.071 ( 1.485 -0.000 -3.801) 4.081 8.095 ( -0.485 0.000 0.845) 0.974 8.106 ( -0.231 0.000 -0.031) 0.233 8.194 ( -1.031 0.000 0.323) 1.080 8.262 ( 1.799 -0.000 -5.965) 6.230 8.289 ( -0.162 0.000 0.329) 0.367 8.368 ( 1.005 -0.000 -3.919) 4.046 8.624 ( 0.936 -0.000 0.945) 1.331 8.656 ( 0.542 -0.000 -1.740) 1.823 8.948 ( -0.883 0.000 3.994) 4.090 9.019 ( -1.734 0.000 -2.257) 2.846 ======================= Grid point 98 (40/42) ======================= q-point: ( 0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 16.404 -9.307 6.583) 19.976 1.263 ( 16.356 -3.506 6.016) 17.777 1.359 ( -1.010 -5.531 -3.331) 6.535 1.384 ( 0.968 -5.387 -7.196) 9.041 1.489 ( -3.441 -3.267 -4.945) 6.853 1.525 ( -0.894 -2.769 -3.542) 4.584 1.544 ( -6.064 -1.226 5.386) 8.203 1.582 ( -5.960 -3.168 -0.148) 6.751 1.724 ( -0.299 1.365 -4.289) 4.511 1.782 ( -6.056 3.761 -8.778) 11.308 1.860 ( -1.044 -0.609 4.598) 4.754 1.955 ( -0.321 0.723 2.223) 2.359 1.986 ( 5.780 -2.485 1.079) 6.384 2.071 ( 0.357 -1.858 -2.779) 3.362 2.076 ( 3.639 -8.177 6.703) 11.182 2.118 ( 1.257 -0.276 4.919) 5.085 2.165 ( 2.277 -3.377 4.509) 6.076 2.208 ( -1.701 -1.946 -1.377) 2.929 2.312 ( 0.805 -2.186 2.659) 3.535 2.351 ( 5.403 -4.258 0.890) 6.936 2.398 ( -1.658 -6.980 -0.423) 7.187 2.459 ( 0.196 2.107 -8.562) 8.820 2.489 ( -3.252 -5.033 -3.608) 6.995 2.513 ( -4.221 -6.096 -4.599) 8.725 2.674 ( -0.918 -0.024 6.700) 6.762 2.802 ( -0.532 3.025 -0.282) 3.084 2.825 ( -0.106 3.417 1.681) 3.810 2.870 ( -0.311 3.949 -1.909) 4.397 2.882 ( -2.840 3.072 -0.990) 4.299 2.900 ( -0.770 4.824 -1.973) 5.268 2.925 ( 0.984 1.361 6.625) 6.834 3.062 ( -0.204 3.329 -1.072) 3.504 3.077 ( -1.372 1.228 5.531) 5.830 3.118 ( 1.125 0.355 6.399) 6.506 3.180 ( -1.697 1.358 0.263) 2.189 3.207 ( 0.995 -2.110 -0.400) 2.367 3.261 ( 2.308 1.336 -4.835) 5.522 3.269 ( -0.815 4.185 -3.014) 5.222 3.326 ( 1.708 0.647 -5.434) 5.733 3.379 ( -3.734 -2.637 -8.835) 9.948 3.447 ( 0.069 -3.240 0.975) 3.384 3.519 ( 0.469 -0.932 -4.177) 4.305 3.665 ( 1.401 2.328 2.142) 3.460 3.669 ( 0.895 4.086 2.233) 4.742 3.688 ( -0.702 2.952 2.389) 3.862 3.702 ( 0.051 -0.821 4.514) 4.588 3.747 ( 2.646 -0.543 3.080) 4.096 3.757 ( 2.692 0.231 1.685) 3.184 3.780 ( 1.799 0.222 0.879) 2.015 3.813 ( -0.716 0.389 -2.695) 2.815 3.858 ( -0.469 -4.584 1.383) 4.811 3.891 ( -6.261 2.157 2.704) 7.153 3.931 ( -0.237 -1.771 -6.039) 6.298 4.056 ( -0.418 -0.689 -7.873) 7.914 4.204 ( 2.405 -1.067 2.234) 3.451 4.230 ( 3.062 2.244 0.681) 3.857 4.268 ( -2.474 3.396 1.452) 4.445 4.307 ( -3.241 4.963 -1.258) 6.060 4.448 ( -1.385 -2.553 0.866) 3.031 4.473 ( -0.674 -2.465 -0.675) 2.643 4.507 ( -2.528 0.842 2.392) 3.581 4.525 ( -2.110 -0.352 1.217) 2.461 4.790 ( 0.140 -7.639 5.051) 9.159 4.842 ( 0.533 -4.289 4.907) 6.539 4.910 ( 0.759 -6.704 -2.167) 7.087 4.925 ( 0.961 0.025 0.161) 0.975 4.938 ( -1.046 0.117 0.506) 1.167 5.020 ( -0.976 -1.183 -5.301) 5.518 5.110 ( -0.490 1.200 0.789) 1.517 5.160 ( -0.441 3.785 -2.870) 4.771 5.365 ( -0.332 -3.046 1.079) 3.249 5.396 ( -0.764 -3.892 -1.234) 4.154 5.627 ( -0.028 0.779 3.321) 3.411 5.678 ( -0.462 1.324 2.453) 2.825 5.708 ( 0.953 1.615 -2.820) 3.386 5.745 ( -2.032 1.403 -2.645) 3.618 6.029 ( 2.056 -2.043 1.428) 3.231 6.057 ( 2.447 -2.263 -0.872) 3.445 6.184 ( 0.276 2.827 0.392) 2.867 6.194 ( 0.685 2.371 -0.412) 2.502 6.270 ( -0.256 2.228 0.631) 2.330 6.286 ( -0.522 2.345 -0.658) 2.491 6.494 ( 8.438 -1.528 0.930) 8.626 6.515 ( 10.382 -3.246 -0.726) 10.901 6.533 ( 1.871 0.371 0.361) 1.941 6.542 ( 0.104 0.771 -0.368) 0.861 6.635 ( -7.853 -0.143 0.730) 7.888 6.655 ( -8.962 0.661 -0.872) 9.028 6.801 ( 1.746 1.980 0.871) 2.780 6.809 ( 1.383 2.838 0.044) 3.157 6.943 ( -0.014 -2.453 3.395) 4.189 7.060 ( 0.102 -1.428 -6.231) 6.394 7.340 ( -0.184 1.660 0.204) 1.683 7.349 ( -0.152 1.761 -0.598) 1.866 7.856 ( 1.929 6.573 7.811) 10.389 7.908 ( 0.033 -0.746 4.141) 4.207 7.986 ( 0.431 -1.171 -2.515) 2.808 8.018 ( 0.508 6.166 -4.153) 7.452 8.108 ( -0.320 -1.632 0.747) 1.823 8.115 ( -0.119 -1.023 0.265) 1.063 8.188 ( -0.538 -0.114 0.963) 1.109 8.273 ( 0.892 0.161 -7.851) 7.903 8.303 ( -0.193 -1.879 1.836) 2.634 8.368 ( 0.270 0.347 -2.995) 3.027 8.618 ( 0.577 0.864 0.390) 1.110 8.638 ( 0.795 1.799 -1.128) 2.267 8.860 ( -0.302 6.613 7.629) 10.100 9.004 ( -0.952 2.347 -4.918) 5.531 ======================= Grid point 99 (41/42) ======================= q-point: ( 0.62 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -0.000 -12.910 0.501) 12.920 1.467 ( -0.000 -9.610 2.715) 9.986 1.494 ( -0.000 -12.271 0.481) 12.281 1.511 ( -0.000 -5.432 -3.486) 6.455 1.538 ( -0.000 -8.888 3.607) 9.592 1.586 ( -0.000 -5.078 1.658) 5.342 1.654 ( -0.000 -8.373 -3.467) 9.063 1.656 ( -0.000 -6.312 -6.919) 9.366 1.700 ( -0.000 -3.188 -5.777) 6.598 1.750 ( -0.000 -0.812 -8.828) 8.865 1.882 ( -0.000 -1.788 3.012) 3.502 1.940 ( 0.000 0.208 1.280) 1.297 2.008 ( -0.000 -0.446 0.617) 0.761 2.096 ( 0.000 0.446 -3.045) 3.078 2.131 ( -0.000 -2.930 4.341) 5.237 2.148 ( 0.000 1.223 9.302) 9.382 2.215 ( -0.000 -0.142 -3.146) 3.149 2.249 ( -0.000 -0.971 6.859) 6.927 2.392 ( 0.000 1.376 -3.289) 3.565 2.414 ( -0.000 -4.819 -2.151) 5.278 2.501 ( -0.000 -2.690 2.147) 3.441 2.526 ( -0.000 -6.583 4.606) 8.034 2.536 ( 0.000 0.811 -0.978) 1.271 2.614 ( -0.000 -2.816 -3.652) 4.611 2.672 ( -0.000 -1.168 4.601) 4.747 2.735 ( 0.000 4.130 0.961) 4.240 2.764 ( 0.000 1.915 1.447) 2.400 2.773 ( 0.000 5.078 -0.731) 5.130 2.787 ( 0.000 3.474 -0.995) 3.614 2.807 ( 0.000 3.277 -2.975) 4.426 2.925 ( 0.000 0.037 2.609) 2.609 3.002 ( 0.000 1.827 -0.739) 1.971 3.037 ( 0.000 2.442 7.914) 8.282 3.082 ( 0.000 3.539 2.981) 4.628 3.150 ( 0.000 6.212 -2.672) 6.762 3.151 ( 0.000 0.652 -1.381) 1.528 3.241 ( 0.000 0.086 -3.119) 3.120 3.272 ( 0.000 4.385 -3.252) 5.459 3.290 ( -0.000 -2.151 3.798) 4.364 3.466 ( -0.000 -5.613 -10.307) 11.737 3.500 ( -0.000 -1.333 -0.144) 1.341 3.526 ( 0.000 1.789 -1.020) 2.059 3.585 ( 0.000 1.414 -0.467) 1.489 3.595 ( 0.000 6.216 3.126) 6.958 3.612 ( 0.000 1.646 -1.983) 2.577 3.709 ( 0.000 2.568 -3.153) 4.066 3.721 ( 0.000 1.077 1.839) 2.132 3.775 ( 0.000 1.241 -0.635) 1.394 3.778 ( -0.000 -0.001 3.855) 3.855 3.835 ( 0.000 0.488 0.950) 1.068 3.845 ( -0.000 -2.565 2.409) 3.519 3.943 ( 0.000 0.517 -5.258) 5.284 3.958 ( -0.000 -5.313 2.402) 5.831 4.093 ( -0.000 -3.241 -7.547) 8.214 4.131 ( 0.000 4.180 3.975) 5.769 4.217 ( 0.000 1.986 -2.641) 3.304 4.256 ( -0.000 -2.215 1.963) 2.960 4.291 ( -0.000 -2.415 -0.662) 2.503 4.467 ( 0.000 2.268 3.558) 4.220 4.511 ( 0.000 0.916 0.185) 0.934 4.529 ( -0.000 -6.852 1.505) 7.016 4.558 ( -0.000 -6.364 -0.191) 6.367 4.912 ( -0.000 -1.629 2.477) 2.965 4.921 ( -0.000 -1.931 2.817) 3.416 4.940 ( -0.000 -1.678 0.766) 1.845 4.952 ( -0.000 -1.963 -0.060) 1.964 4.997 ( -0.000 -0.839 0.748) 1.124 5.045 ( -0.000 -4.494 -1.218) 4.656 5.118 ( -0.000 -2.662 -0.682) 2.748 5.158 ( -0.000 -5.844 -3.658) 6.894 5.404 ( -0.000 -0.443 1.536) 1.598 5.456 ( -0.000 -1.890 -2.354) 3.019 5.632 ( -0.000 -1.106 2.816) 3.025 5.644 ( 0.000 2.018 2.075) 2.895 5.691 ( 0.000 0.584 -2.176) 2.252 5.696 ( 0.000 2.780 -2.144) 3.511 6.073 ( -0.000 -1.538 1.172) 1.933 6.094 ( 0.000 5.470 0.733) 5.519 6.099 ( -0.000 -0.627 -0.942) 1.132 6.112 ( 0.000 5.297 -0.712) 5.344 6.273 ( -0.000 -1.865 0.495) 1.930 6.286 ( -0.000 -1.955 -0.558) 2.033 6.421 ( 0.000 6.218 1.304) 6.354 6.453 ( 0.000 6.907 -1.248) 7.019 6.565 ( 0.000 3.023 0.238) 3.033 6.573 ( 0.000 2.842 -0.349) 2.863 6.653 ( -0.000 -4.585 0.357) 4.599 6.661 ( -0.000 -4.468 -0.299) 4.478 6.800 ( -0.000 -1.244 0.250) 1.269 6.804 ( -0.000 -1.302 0.027) 1.303 6.960 ( -0.000 -0.152 3.306) 3.309 7.051 ( 0.000 1.793 -4.169) 4.539 7.298 ( 0.000 2.665 0.070) 2.666 7.303 ( 0.000 2.930 -0.429) 2.961 7.695 ( 0.000 10.094 6.662) 12.095 7.846 ( 0.000 11.194 -5.371) 12.416 7.932 ( -0.000 -1.629 3.392) 3.763 8.011 ( -0.000 -0.692 -3.072) 3.149 8.141 ( -0.000 -1.826 0.599) 1.922 8.147 ( -0.000 -2.311 0.354) 2.337 8.196 ( -0.000 -0.905 1.253) 1.546 8.270 ( 0.000 0.323 -6.167) 6.176 8.344 ( -0.000 -1.869 0.859) 2.057 8.380 ( -0.000 -2.246 -0.974) 2.448 8.603 ( 0.000 0.815 0.109) 0.822 8.623 ( -0.000 -0.361 -0.966) 1.031 8.728 ( 0.000 6.878 9.996) 12.134 8.914 ( 0.000 6.543 -6.210) 9.021 ======================= Grid point 108 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 0.000 -0.000 5.486) 5.486 1.206 ( -0.000 0.000 8.217) 8.217 1.303 ( -0.000 0.000 5.579) 5.579 1.373 ( 0.000 -0.000 -12.666) 12.666 1.436 ( 0.000 -0.000 -6.416) 6.416 1.520 ( -0.000 0.000 4.150) 4.150 1.534 ( 0.000 -0.000 -9.107) 9.107 1.537 ( 0.000 -0.000 4.071) 4.071 1.786 ( 0.000 -0.000 -3.756) 3.756 1.841 ( 0.000 -0.000 -1.223) 1.223 1.851 ( 0.000 -0.000 6.267) 6.267 1.904 ( 0.000 -0.000 3.894) 3.894 1.951 ( 0.000 -0.000 5.593) 5.593 2.026 ( -0.000 0.000 -6.648) 6.648 2.055 ( 0.000 -0.000 -4.267) 4.267 2.086 ( 0.000 -0.000 -0.596) 0.596 2.140 ( -0.000 0.000 3.453) 3.453 2.171 ( 0.000 -0.000 0.677) 0.677 2.303 ( -0.000 0.000 0.617) 0.617 2.313 ( 0.000 -0.000 2.010) 2.010 2.319 ( 0.000 -0.000 7.099) 7.099 2.410 ( -0.000 0.000 -7.654) 7.654 2.435 ( 0.000 -0.000 -3.457) 3.457 2.495 ( 0.000 -0.000 -9.800) 9.800 2.672 ( 0.000 -0.000 7.543) 7.543 2.832 ( 0.000 -0.000 -3.239) 3.239 2.858 ( -0.000 0.000 1.752) 1.752 2.899 ( 0.000 -0.000 2.524) 2.524 2.909 ( 0.000 -0.000 -2.478) 2.478 2.945 ( 0.000 -0.000 -1.762) 1.762 2.953 ( 0.000 -0.000 6.692) 6.692 3.085 ( 0.000 -0.000 5.357) 5.357 3.093 ( 0.000 -0.000 1.239) 1.239 3.134 ( 0.000 -0.000 4.054) 4.054 3.159 ( -0.000 0.000 7.367) 7.367 3.211 ( 0.000 -0.000 -5.285) 5.285 3.277 ( 0.000 -0.000 -7.501) 7.501 3.294 ( 0.000 -0.000 -6.042) 6.042 3.337 ( 0.000 -0.000 -6.484) 6.484 3.348 ( -0.000 0.000 -8.532) 8.532 3.420 ( 0.000 -0.000 4.124) 4.124 3.514 ( 0.000 -0.000 -4.429) 4.429 3.676 ( 0.000 -0.000 5.540) 5.540 3.689 ( 0.000 -0.000 6.674) 6.674 3.709 ( 0.000 -0.000 3.416) 3.416 3.715 ( 0.000 -0.000 4.645) 4.645 3.765 ( 0.000 -0.000 2.590) 2.590 3.776 ( 0.000 -0.000 -2.130) 2.130 3.795 ( 0.000 -0.000 -0.736) 0.736 3.811 ( -0.000 0.000 -4.342) 4.342 3.812 ( -0.000 0.000 2.756) 2.756 3.889 ( 0.000 -0.000 2.541) 2.541 3.916 ( 0.000 -0.000 -5.714) 5.714 4.048 ( 0.000 -0.000 -8.449) 8.449 4.188 ( 0.000 -0.000 2.773) 2.773 4.231 ( 0.000 -0.000 -0.717) 0.717 4.336 ( 0.000 -0.000 2.934) 2.934 4.375 ( 0.000 -0.000 -0.760) 0.760 4.426 ( 0.000 -0.000 0.713) 0.713 4.451 ( 0.000 -0.000 -1.252) 1.252 4.505 ( 0.000 -0.000 1.714) 1.714 4.515 ( 0.000 -0.000 0.431) 0.431 4.696 ( 0.000 -0.000 6.199) 6.199 4.804 ( 0.000 -0.000 7.694) 7.694 4.823 ( 0.000 -0.000 -3.736) 3.736 4.938 ( 0.000 -0.000 0.435) 0.435 4.943 ( 0.000 -0.000 0.035) 0.035 4.991 ( 0.000 -0.000 -7.403) 7.403 5.135 ( 0.000 -0.000 2.085) 2.085 5.201 ( 0.000 -0.000 -3.365) 3.365 5.324 ( 0.000 -0.000 0.822) 0.822 5.345 ( 0.000 -0.000 -0.809) 0.809 5.639 ( 0.000 -0.000 3.803) 3.803 5.690 ( 0.000 -0.000 2.716) 2.716 5.733 ( -0.000 0.000 -3.849) 3.849 5.751 ( 0.000 -0.000 -2.304) 2.304 6.007 ( 0.000 -0.000 1.324) 1.324 6.030 ( 0.000 -0.000 -0.606) 0.606 6.218 ( 0.000 -0.000 0.215) 0.215 6.223 ( 0.000 -0.000 -0.244) 0.244 6.297 ( 0.000 -0.000 0.764) 0.764 6.316 ( 0.000 -0.000 -0.786) 0.786 6.511 ( 0.000 -0.000 0.346) 0.346 6.518 ( -0.000 0.000 -0.218) 0.218 6.541 ( 0.000 -0.000 0.001) 0.001 6.544 ( 0.000 -0.000 -0.227) 0.227 6.591 ( -0.000 0.000 1.380) 1.380 6.622 ( 0.000 -0.000 -1.202) 1.202 6.849 ( 0.000 -0.000 1.467) 1.467 6.872 ( 0.000 -0.000 -0.780) 0.780 6.887 ( 0.000 -0.000 4.497) 4.497 7.036 ( 0.000 -0.000 -7.639) 7.639 7.356 ( 0.000 -0.000 0.242) 0.242 7.366 ( 0.000 -0.000 -0.619) 0.619 7.903 ( 0.000 -0.000 4.302) 4.302 7.928 ( 0.000 -0.000 8.438) 8.438 7.971 ( 0.000 -0.000 -1.692) 1.692 8.080 ( 0.000 -0.000 -2.423) 2.423 8.091 ( 0.000 -0.000 0.880) 0.880 8.105 ( 0.000 -0.000 -0.005) 0.005 8.187 ( 0.000 -0.000 0.554) 0.554 8.278 ( 0.000 -0.000 -8.825) 8.825 8.283 ( -0.000 0.000 2.777) 2.777 8.375 ( 0.000 -0.000 -4.386) 4.386 8.630 ( 0.000 -0.000 0.803) 0.803 8.659 ( 0.000 -0.000 -1.699) 1.699 8.943 ( 0.000 -0.000 3.488) 3.488 9.008 ( 0.000 -0.000 -2.105) 2.105 =================== 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 3/20736 10.0 518.674 270.686 157.511 0.000 0.000 -0.000 3/20736 20.0 59.401 51.558 29.864 0.000 0.000 -0.000 3/20736 30.0 22.791 21.462 11.802 0.000 0.000 -0.000 3/20736 40.0 12.846 12.472 6.773 0.000 0.000 -0.000 3/20736 50.0 8.657 8.544 4.654 0.000 0.000 -0.000 3/20736 60.0 6.455 6.434 3.529 0.000 0.000 -0.000 3/20736 70.0 5.131 5.147 2.843 0.000 0.000 -0.000 3/20736 80.0 4.258 4.290 2.383 0.000 0.000 -0.000 3/20736 90.0 3.644 3.683 2.056 0.000 0.000 -0.000 3/20736 100.0 3.190 3.232 1.811 0.000 0.000 -0.000 3/20736 110.0 2.839 2.882 1.620 0.000 0.000 -0.000 3/20736 120.0 2.561 2.604 1.467 0.000 0.000 -0.000 3/20736 130.0 2.335 2.377 1.342 0.000 0.000 -0.000 3/20736 140.0 2.146 2.188 1.238 0.000 0.000 -0.000 3/20736 150.0 1.987 2.028 1.149 0.000 0.000 -0.000 3/20736 160.0 1.851 1.890 1.072 0.000 0.000 -0.000 3/20736 170.0 1.733 1.771 1.006 0.000 0.000 -0.000 3/20736 180.0 1.629 1.666 0.947 0.000 0.000 -0.000 3/20736 190.0 1.538 1.574 0.895 0.000 0.000 -0.000 3/20736 200.0 1.456 1.491 0.849 0.000 0.000 -0.000 3/20736 210.0 1.383 1.417 0.807 0.000 0.000 -0.000 3/20736 220.0 1.317 1.350 0.769 0.000 0.000 -0.000 3/20736 230.0 1.257 1.289 0.735 0.000 0.000 -0.000 3/20736 240.0 1.202 1.234 0.704 0.000 0.000 -0.000 3/20736 250.0 1.153 1.183 0.675 0.000 0.000 -0.000 3/20736 260.0 1.107 1.136 0.648 0.000 0.000 -0.000 3/20736 270.0 1.064 1.093 0.624 0.000 0.000 -0.000 3/20736 280.0 1.025 1.053 0.601 0.000 0.000 -0.000 3/20736 290.0 0.989 1.016 0.580 0.000 0.000 -0.000 3/20736 300.0 0.955 0.981 0.561 0.000 0.000 -0.000 3/20736 310.0 0.924 0.949 0.543 0.000 0.000 -0.000 3/20736 320.0 0.894 0.919 0.525 0.000 0.000 -0.000 3/20736 330.0 0.866 0.891 0.509 0.000 0.000 -0.000 3/20736 340.0 0.840 0.864 0.494 0.000 0.000 -0.000 3/20736 350.0 0.816 0.839 0.480 0.000 0.000 -0.000 3/20736 360.0 0.793 0.816 0.467 0.000 0.000 -0.000 3/20736 370.0 0.771 0.793 0.454 0.000 0.000 -0.000 3/20736 380.0 0.750 0.772 0.442 0.000 0.000 -0.000 3/20736 390.0 0.731 0.752 0.430 0.000 0.000 -0.000 3/20736 400.0 0.712 0.733 0.420 0.000 0.000 -0.000 3/20736 410.0 0.695 0.715 0.409 0.000 0.000 -0.000 3/20736 420.0 0.678 0.698 0.400 0.000 0.000 -0.000 3/20736 430.0 0.662 0.682 0.390 0.000 0.000 -0.000 3/20736 440.0 0.647 0.666 0.381 0.000 0.000 -0.000 3/20736 450.0 0.632 0.651 0.373 0.000 0.000 -0.000 3/20736 460.0 0.618 0.637 0.365 0.000 0.000 -0.000 3/20736 470.0 0.605 0.623 0.357 0.000 0.000 -0.000 3/20736 480.0 0.592 0.610 0.349 0.000 0.000 -0.000 3/20736 490.0 0.580 0.598 0.342 0.000 0.000 -0.000 3/20736 500.0 0.569 0.586 0.335 0.000 0.000 -0.000 3/20736 510.0 0.557 0.574 0.329 0.000 0.000 -0.000 3/20736 520.0 0.547 0.563 0.322 0.000 0.000 -0.000 3/20736 530.0 0.536 0.552 0.316 0.000 0.000 -0.000 3/20736 540.0 0.526 0.542 0.311 0.000 0.000 -0.000 3/20736 550.0 0.517 0.532 0.305 0.000 0.000 -0.000 3/20736 560.0 0.507 0.523 0.299 0.000 0.000 -0.000 3/20736 570.0 0.498 0.513 0.294 0.000 0.000 -0.000 3/20736 580.0 0.490 0.504 0.289 0.000 0.000 -0.000 3/20736 590.0 0.481 0.496 0.284 0.000 0.000 -0.000 3/20736 600.0 0.473 0.488 0.279 0.000 0.000 -0.000 3/20736 610.0 0.465 0.480 0.275 0.000 0.000 -0.000 3/20736 620.0 0.458 0.472 0.270 0.000 0.000 -0.000 3/20736 630.0 0.451 0.464 0.266 0.000 0.000 -0.000 3/20736 640.0 0.443 0.457 0.262 0.000 0.000 -0.000 3/20736 650.0 0.437 0.450 0.258 0.000 0.000 -0.000 3/20736 660.0 0.430 0.443 0.254 0.000 0.000 -0.000 3/20736 670.0 0.424 0.437 0.250 0.000 0.000 -0.000 3/20736 680.0 0.417 0.430 0.246 0.000 0.000 -0.000 3/20736 690.0 0.411 0.424 0.243 0.000 0.000 -0.000 3/20736 700.0 0.405 0.418 0.239 0.000 0.000 -0.000 3/20736 710.0 0.400 0.412 0.236 0.000 0.000 -0.000 3/20736 720.0 0.394 0.406 0.233 0.000 0.000 -0.000 3/20736 730.0 0.389 0.401 0.230 0.000 0.000 -0.000 3/20736 740.0 0.383 0.395 0.226 0.000 0.000 -0.000 3/20736 750.0 0.378 0.390 0.223 0.000 0.000 -0.000 3/20736 760.0 0.373 0.385 0.221 0.000 0.000 -0.000 3/20736 770.0 0.368 0.380 0.218 0.000 0.000 -0.000 3/20736 780.0 0.364 0.375 0.215 0.000 0.000 -0.000 3/20736 790.0 0.359 0.370 0.212 0.000 0.000 -0.000 3/20736 800.0 0.354 0.365 0.209 0.000 0.000 -0.000 3/20736 810.0 0.350 0.361 0.207 0.000 0.000 -0.000 3/20736 820.0 0.346 0.357 0.204 0.000 0.000 -0.000 3/20736 830.0 0.342 0.352 0.202 0.000 0.000 -0.000 3/20736 840.0 0.338 0.348 0.200 0.000 0.000 -0.000 3/20736 850.0 0.334 0.344 0.197 0.000 0.000 -0.000 3/20736 860.0 0.330 0.340 0.195 0.000 0.000 -0.000 3/20736 870.0 0.326 0.336 0.193 0.000 0.000 -0.000 3/20736 880.0 0.322 0.332 0.190 0.000 0.000 -0.000 3/20736 890.0 0.319 0.328 0.188 0.000 0.000 -0.000 3/20736 900.0 0.315 0.325 0.186 0.000 0.000 -0.000 3/20736 910.0 0.312 0.321 0.184 0.000 0.000 -0.000 3/20736 920.0 0.308 0.318 0.182 0.000 0.000 -0.000 3/20736 930.0 0.305 0.314 0.180 0.000 0.000 -0.000 3/20736 940.0 0.302 0.311 0.178 0.000 0.000 -0.000 3/20736 950.0 0.298 0.308 0.176 0.000 0.000 -0.000 3/20736 960.0 0.295 0.304 0.175 0.000 0.000 -0.000 3/20736 970.0 0.292 0.301 0.173 0.000 0.000 -0.000 3/20736 980.0 0.289 0.298 0.171 0.000 0.000 -0.000 3/20736 990.0 0.286 0.295 0.169 0.000 0.000 -0.000 3/20736 1000.0 0.283 0.292 0.168 0.000 0.000 -0.000 3/20736 Thermal conductivity related properties were written into "kappa-m883.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:38:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|