----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:48:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.981245205000000 -8.200407569999998 0.000000000000000 b 6.981245205000000 8.200407569999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.975819700000000 Atomic positions (fractional): *1 K 0.07721646568163 0.42278353431837 0.25000000000000 39.098 2 K 0.42278353431837 0.07721646568163 0.75000000000000 39.098 3 K 0.92278353431837 0.57721646568163 0.75000000000000 39.098 4 K 0.57721646568163 0.92278353431837 0.25000000000000 39.098 *5 K 0.67339600108904 0.32660399891096 0.21861301119438 39.098 6 K 0.82660399891096 0.17339600108904 0.71861301119438 39.098 7 K 0.32660399891096 0.67339600108904 0.78138698880562 39.098 8 K 0.17339600108905 0.82660399891096 0.28138698880562 39.098 *9 Na 0.38184965295191 0.38184965295191 0.00000000000000 22.990 10 Na 0.11815034704809 0.11815034704809 0.50000000000000 22.990 11 Na 0.61815034704809 0.61815034704809 0.00000000000000 22.990 12 Na 0.88184965295191 0.88184965295191 0.50000000000000 22.990 *13 In 0.13261186751089 0.13261186751089 0.00000000000000 114.818 14 In 0.36738813248911 0.36738813248911 0.50000000000000 114.818 15 In 0.86738813248910 0.86738813248910 0.00000000000000 114.818 16 In 0.63261186751090 0.63261186751090 0.50000000000000 114.818 *17 Sb 0.85579315744198 0.64420684255802 0.25000000000000 121.760 18 Sb 0.64420684255802 0.85579315744198 0.75000000000000 121.760 19 Sb 0.14420684255802 0.35579315744198 0.75000000000000 121.760 20 Sb 0.35579315744198 0.14420684255802 0.25000000000000 121.760 *21 Sb 0.89406184340303 0.10593815659697 0.20349277108917 121.760 22 Sb 0.60593815659697 0.39406184340303 0.70349277108917 121.760 23 Sb 0.10593815659697 0.89406184340303 0.79650722891083 121.760 24 Sb 0.39406184340303 0.60593815659697 0.29650722891083 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.962490409999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.400815139999995 0.000000000000000 c 0.000000000000000 0.000000000000000 6.975819700000000 Atomic positions (fractional): *1 K 0.25000000000000 0.17278353431837 0.25000000000000 39.098 > 1 2 K 0.25000000000000 0.82721646568163 0.75000000000000 39.098 > 2 3 K 0.75000000000000 0.82721646568163 0.75000000000000 39.098 > 3 4 K 0.75000000000000 0.17278353431837 0.25000000000000 39.098 > 4 *5 K 0.50000000000000 0.82660399891096 0.21861301119438 39.098 > 5 6 K 0.50000000000000 0.67339600108904 0.71861301119438 39.098 > 6 7 K 0.50000000000000 0.17339600108904 0.78138698880562 39.098 > 7 8 K 0.50000000000000 0.32660399891095 0.28138698880562 39.098 > 8 9 K 0.75000000000000 0.67278353431837 0.25000000000000 39.098 > 1 10 K 0.75000000000000 0.32721646568163 0.75000000000000 39.098 > 2 11 K 0.25000000000000 0.32721646568163 0.75000000000000 39.098 > 3 12 K 0.25000000000000 0.67278353431837 0.25000000000000 39.098 > 4 13 K 0.00000000000000 0.32660399891095 0.21861301119438 39.098 > 5 14 K 0.00000000000000 0.17339600108904 0.71861301119438 39.098 > 6 15 K 0.00000000000000 0.67339600108904 0.78138698880562 39.098 > 7 16 K 0.00000000000000 0.82660399891096 0.28138698880562 39.098 > 8 *17 Na 0.38184965295191 0.00000000000000 0.00000000000000 22.990 > 9 18 Na 0.11815034704809 0.00000000000000 0.50000000000000 22.990 > 10 19 Na 0.61815034704809 0.00000000000000 0.00000000000000 22.990 > 11 20 Na 0.88184965295191 0.00000000000000 0.50000000000000 22.990 > 12 21 Na 0.88184965295191 0.50000000000000 0.00000000000000 22.990 > 9 22 Na 0.61815034704809 0.50000000000000 0.50000000000000 22.990 > 10 23 Na 0.11815034704809 0.50000000000000 0.00000000000000 22.990 > 11 24 Na 0.38184965295191 0.50000000000000 0.50000000000000 22.990 > 12 *25 In 0.13261186751089 0.00000000000000 0.00000000000000 114.818 > 13 26 In 0.36738813248911 0.00000000000000 0.50000000000000 114.818 > 14 27 In 0.86738813248910 0.00000000000000 0.00000000000000 114.818 > 15 28 In 0.63261186751090 0.00000000000000 0.50000000000000 114.818 > 16 29 In 0.63261186751090 0.50000000000000 0.00000000000000 114.818 > 13 30 In 0.86738813248910 0.50000000000000 0.50000000000000 114.818 > 14 31 In 0.36738813248911 0.50000000000000 0.00000000000000 114.818 > 15 32 In 0.13261186751089 0.50000000000000 0.50000000000000 114.818 > 16 *33 Sb 0.75000000000000 0.89420684255802 0.25000000000000 121.760 > 17 34 Sb 0.75000000000000 0.10579315744198 0.75000000000000 121.760 > 18 35 Sb 0.25000000000000 0.10579315744198 0.75000000000000 121.760 > 19 36 Sb 0.25000000000000 0.89420684255802 0.25000000000000 121.760 > 20 *37 Sb 0.50000000000000 0.60593815659697 0.20349277108917 121.760 > 21 38 Sb 0.50000000000000 0.89406184340303 0.70349277108917 121.760 > 22 39 Sb 0.50000000000000 0.39406184340303 0.79650722891083 121.760 > 23 40 Sb 0.50000000000000 0.10593815659697 0.29650722891083 121.760 > 24 41 Sb 0.25000000000000 0.39420684255802 0.25000000000000 121.760 > 17 42 Sb 0.25000000000000 0.60579315744198 0.75000000000000 121.760 > 18 43 Sb 0.75000000000000 0.60579315744198 0.75000000000000 121.760 > 19 44 Sb 0.75000000000000 0.39420684255802 0.25000000000000 121.760 > 20 45 Sb 0.00000000000000 0.10593815659697 0.20349277108917 121.760 > 21 46 Sb 0.00000000000000 0.39406184340303 0.70349277108917 121.760 > 22 47 Sb 0.00000000000000 0.89406184340303 0.79650722891083 121.760 > 23 48 Sb 0.00000000000000 0.60593815659697 0.29650722891083 121.760 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.962490409999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.400815139999995 0.000000000000000 c 0.000000000000000 0.000000000000000 20.927459100000000 Atomic positions (fractional): *1 K 0.25000000000000 0.17278353431837 0.08333333333333 39.098 > 1 2 K 0.25000000000000 0.17278353431837 0.41666666666667 39.098 > 1 3 K 0.25000000000000 0.17278353431837 0.75000000000000 39.098 > 1 4 K 0.25000000000000 0.82721646568163 0.25000000000000 39.098 > 2 5 K 0.25000000000000 0.82721646568163 0.58333333333333 39.098 > 2 6 K 0.25000000000000 0.82721646568163 0.91666666666667 39.098 > 2 7 K 0.75000000000000 0.82721646568163 0.25000000000000 39.098 > 3 8 K 0.75000000000000 0.82721646568163 0.58333333333333 39.098 > 3 9 K 0.75000000000000 0.82721646568163 0.91666666666667 39.098 > 3 10 K 0.75000000000000 0.17278353431837 0.08333333333333 39.098 > 4 11 K 0.75000000000000 0.17278353431837 0.41666666666667 39.098 > 4 12 K 0.75000000000000 0.17278353431837 0.75000000000000 39.098 > 4 *13 K 0.50000000000000 0.82660399891096 0.07287100373146 39.098 > 5 14 K 0.50000000000000 0.82660399891096 0.40620433706479 39.098 > 5 15 K 0.50000000000000 0.82660399891096 0.73953767039813 39.098 > 5 16 K 0.50000000000000 0.67339600108904 0.23953767039813 39.098 > 6 17 K 0.50000000000000 0.67339600108904 0.57287100373146 39.098 > 6 18 K 0.50000000000000 0.67339600108904 0.90620433706479 39.098 > 6 19 K 0.50000000000000 0.17339600108904 0.26046232960187 39.098 > 7 20 K 0.50000000000000 0.17339600108904 0.59379566293521 39.098 > 7 21 K 0.50000000000000 0.17339600108904 0.92712899626854 39.098 > 7 22 K 0.50000000000000 0.32660399891095 0.09379566293521 39.098 > 8 23 K 0.50000000000000 0.32660399891095 0.42712899626854 39.098 > 8 24 K 0.50000000000000 0.32660399891095 0.76046232960187 39.098 > 8 25 K 0.75000000000000 0.67278353431837 0.08333333333333 39.098 > 1 26 K 0.75000000000000 0.67278353431837 0.41666666666667 39.098 > 1 27 K 0.75000000000000 0.67278353431837 0.75000000000000 39.098 > 1 28 K 0.75000000000000 0.32721646568163 0.25000000000000 39.098 > 2 29 K 0.75000000000000 0.32721646568163 0.58333333333333 39.098 > 2 30 K 0.75000000000000 0.32721646568163 0.91666666666667 39.098 > 2 31 K 0.25000000000000 0.32721646568163 0.25000000000000 39.098 > 3 32 K 0.25000000000000 0.32721646568163 0.58333333333333 39.098 > 3 33 K 0.25000000000000 0.32721646568163 0.91666666666667 39.098 > 3 34 K 0.25000000000000 0.67278353431837 0.08333333333333 39.098 > 4 35 K 0.25000000000000 0.67278353431837 0.41666666666667 39.098 > 4 36 K 0.25000000000000 0.67278353431837 0.75000000000000 39.098 > 4 37 K 0.00000000000000 0.32660399891095 0.07287100373146 39.098 > 5 38 K 0.00000000000000 0.32660399891095 0.40620433706479 39.098 > 5 39 K 0.00000000000000 0.32660399891095 0.73953767039813 39.098 > 5 40 K 0.00000000000000 0.17339600108904 0.23953767039813 39.098 > 6 41 K 0.00000000000000 0.17339600108904 0.57287100373146 39.098 > 6 42 K 0.00000000000000 0.17339600108904 0.90620433706479 39.098 > 6 43 K 0.00000000000000 0.67339600108904 0.26046232960187 39.098 > 7 44 K 0.00000000000000 0.67339600108904 0.59379566293521 39.098 > 7 45 K 0.00000000000000 0.67339600108904 0.92712899626854 39.098 > 7 46 K 0.00000000000000 0.82660399891096 0.09379566293521 39.098 > 8 47 K 0.00000000000000 0.82660399891096 0.42712899626854 39.098 > 8 48 K 0.00000000000000 0.82660399891096 0.76046232960187 39.098 > 8 *49 Na 0.38184965295191 0.00000000000000 0.00000000000000 22.990 > 9 50 Na 0.38184965295191 0.00000000000000 0.33333333333333 22.990 > 9 51 Na 0.38184965295191 0.00000000000000 0.66666666666667 22.990 > 9 52 Na 0.11815034704809 0.00000000000000 0.16666666666667 22.990 > 10 53 Na 0.11815034704809 0.00000000000000 0.50000000000000 22.990 > 10 54 Na 0.11815034704809 0.00000000000000 0.83333333333333 22.990 > 10 55 Na 0.61815034704809 0.00000000000000 0.00000000000000 22.990 > 11 56 Na 0.61815034704809 0.00000000000000 0.33333333333333 22.990 > 11 57 Na 0.61815034704809 0.00000000000000 0.66666666666667 22.990 > 11 58 Na 0.88184965295191 0.00000000000000 0.16666666666667 22.990 > 12 59 Na 0.88184965295191 0.00000000000000 0.50000000000000 22.990 > 12 60 Na 0.88184965295191 0.00000000000000 0.83333333333333 22.990 > 12 61 Na 0.88184965295191 0.50000000000000 0.00000000000000 22.990 > 9 62 Na 0.88184965295191 0.50000000000000 0.33333333333333 22.990 > 9 63 Na 0.88184965295191 0.50000000000000 0.66666666666667 22.990 > 9 64 Na 0.61815034704809 0.50000000000000 0.16666666666667 22.990 > 10 65 Na 0.61815034704809 0.50000000000000 0.50000000000000 22.990 > 10 66 Na 0.61815034704809 0.50000000000000 0.83333333333333 22.990 > 10 67 Na 0.11815034704809 0.50000000000000 0.00000000000000 22.990 > 11 68 Na 0.11815034704809 0.50000000000000 0.33333333333333 22.990 > 11 69 Na 0.11815034704809 0.50000000000000 0.66666666666667 22.990 > 11 70 Na 0.38184965295191 0.50000000000000 0.16666666666667 22.990 > 12 71 Na 0.38184965295191 0.50000000000000 0.50000000000000 22.990 > 12 72 Na 0.38184965295191 0.50000000000000 0.83333333333333 22.990 > 12 *73 In 0.13261186751089 0.00000000000000 0.00000000000000 114.818 > 13 74 In 0.13261186751089 0.00000000000000 0.33333333333333 114.818 > 13 75 In 0.13261186751089 0.00000000000000 0.66666666666667 114.818 > 13 76 In 0.36738813248911 0.00000000000000 0.16666666666667 114.818 > 14 77 In 0.36738813248911 0.00000000000000 0.50000000000000 114.818 > 14 78 In 0.36738813248911 0.00000000000000 0.83333333333333 114.818 > 14 79 In 0.86738813248910 0.00000000000000 0.00000000000000 114.818 > 15 80 In 0.86738813248910 0.00000000000000 0.33333333333333 114.818 > 15 81 In 0.86738813248910 0.00000000000000 0.66666666666667 114.818 > 15 82 In 0.63261186751090 0.00000000000000 0.16666666666667 114.818 > 16 83 In 0.63261186751090 0.00000000000000 0.50000000000000 114.818 > 16 84 In 0.63261186751090 0.00000000000000 0.83333333333333 114.818 > 16 85 In 0.63261186751090 0.50000000000000 0.00000000000000 114.818 > 13 86 In 0.63261186751090 0.50000000000000 0.33333333333333 114.818 > 13 87 In 0.63261186751090 0.50000000000000 0.66666666666667 114.818 > 13 88 In 0.86738813248910 0.50000000000000 0.16666666666667 114.818 > 14 89 In 0.86738813248910 0.50000000000000 0.50000000000000 114.818 > 14 90 In 0.86738813248910 0.50000000000000 0.83333333333333 114.818 > 14 91 In 0.36738813248911 0.50000000000000 0.00000000000000 114.818 > 15 92 In 0.36738813248911 0.50000000000000 0.33333333333333 114.818 > 15 93 In 0.36738813248911 0.50000000000000 0.66666666666667 114.818 > 15 94 In 0.13261186751089 0.50000000000000 0.16666666666667 114.818 > 16 95 In 0.13261186751089 0.50000000000000 0.50000000000000 114.818 > 16 96 In 0.13261186751089 0.50000000000000 0.83333333333333 114.818 > 16 *97 Sb 0.75000000000000 0.89420684255802 0.08333333333333 121.760 > 17 98 Sb 0.75000000000000 0.89420684255802 0.41666666666667 121.760 > 17 99 Sb 0.75000000000000 0.89420684255802 0.75000000000000 121.760 > 17 100 Sb 0.75000000000000 0.10579315744198 0.25000000000000 121.760 > 18 101 Sb 0.75000000000000 0.10579315744198 0.58333333333333 121.760 > 18 102 Sb 0.75000000000000 0.10579315744198 0.91666666666667 121.760 > 18 103 Sb 0.25000000000000 0.10579315744198 0.25000000000000 121.760 > 19 104 Sb 0.25000000000000 0.10579315744198 0.58333333333333 121.760 > 19 105 Sb 0.25000000000000 0.10579315744198 0.91666666666667 121.760 > 19 106 Sb 0.25000000000000 0.89420684255802 0.08333333333333 121.760 > 20 107 Sb 0.25000000000000 0.89420684255802 0.41666666666667 121.760 > 20 108 Sb 0.25000000000000 0.89420684255802 0.75000000000000 121.760 > 20 *109 Sb 0.50000000000000 0.60593815659697 0.06783092369639 121.760 > 21 110 Sb 0.50000000000000 0.60593815659697 0.40116425702972 121.760 > 21 111 Sb 0.50000000000000 0.60593815659697 0.73449759036306 121.760 > 21 112 Sb 0.50000000000000 0.89406184340303 0.23449759036306 121.760 > 22 113 Sb 0.50000000000000 0.89406184340303 0.56783092369639 121.760 > 22 114 Sb 0.50000000000000 0.89406184340303 0.90116425702972 121.760 > 22 115 Sb 0.50000000000000 0.39406184340303 0.26550240963694 121.760 > 23 116 Sb 0.50000000000000 0.39406184340303 0.59883574297028 121.760 > 23 117 Sb 0.50000000000000 0.39406184340303 0.93216907630361 121.760 > 23 118 Sb 0.50000000000000 0.10593815659697 0.09883574297028 121.760 > 24 119 Sb 0.50000000000000 0.10593815659697 0.43216907630361 121.760 > 24 120 Sb 0.50000000000000 0.10593815659697 0.76550240963694 121.760 > 24 121 Sb 0.25000000000000 0.39420684255802 0.08333333333333 121.760 > 17 122 Sb 0.25000000000000 0.39420684255802 0.41666666666667 121.760 > 17 123 Sb 0.25000000000000 0.39420684255802 0.75000000000000 121.760 > 17 124 Sb 0.25000000000000 0.60579315744198 0.25000000000000 121.760 > 18 125 Sb 0.25000000000000 0.60579315744198 0.58333333333333 121.760 > 18 126 Sb 0.25000000000000 0.60579315744198 0.91666666666667 121.760 > 18 127 Sb 0.75000000000000 0.60579315744198 0.25000000000000 121.760 > 19 128 Sb 0.75000000000000 0.60579315744198 0.58333333333333 121.760 > 19 129 Sb 0.75000000000000 0.60579315744198 0.91666666666667 121.760 > 19 130 Sb 0.75000000000000 0.39420684255802 0.08333333333333 121.760 > 20 131 Sb 0.75000000000000 0.39420684255802 0.41666666666667 121.760 > 20 132 Sb 0.75000000000000 0.39420684255802 0.75000000000000 121.760 > 20 133 Sb 0.00000000000000 0.10593815659697 0.06783092369639 121.760 > 21 134 Sb 0.00000000000000 0.10593815659697 0.40116425702972 121.760 > 21 135 Sb 0.00000000000000 0.10593815659697 0.73449759036306 121.760 > 21 136 Sb 0.00000000000000 0.39406184340303 0.23449759036306 121.760 > 22 137 Sb 0.00000000000000 0.39406184340303 0.56783092369639 121.760 > 22 138 Sb 0.00000000000000 0.39406184340303 0.90116425702972 121.760 > 22 139 Sb 0.00000000000000 0.89406184340303 0.26550240963694 121.760 > 23 140 Sb 0.00000000000000 0.89406184340303 0.59883574297028 121.760 > 23 141 Sb 0.00000000000000 0.89406184340303 0.93216907630361 121.760 > 23 142 Sb 0.00000000000000 0.60593815659697 0.09883574297028 121.760 > 24 143 Sb 0.00000000000000 0.60593815659697 0.43216907630361 121.760 > 24 144 Sb 0.00000000000000 0.60593815659697 0.76550240963694 121.760 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1103845 0.0000000 0.0000000 0.0000000 7.5403824 0.0000000 0.0000000 0.0000000 13.0764996 -------------------------- Born effective charges -------------------------- 1 K 1.1694239 0.0000000 -0.0223598 0.0000000 1.4581299 0.0000000 0.4399572 0.0000000 1.1009606 2 K 1.1694239 0.0000000 0.0223598 0.0000000 1.4581299 0.0000000 -0.4399572 0.0000000 1.1009606 3 K 1.1694239 0.0000000 -0.0223598 0.0000000 1.4581299 0.0000000 0.4399572 0.0000000 1.1009606 4 K 1.1694239 0.0000000 0.0223598 0.0000000 1.4581299 0.0000000 -0.4399572 0.0000000 1.1009606 5 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 0.0539096 0.0000000 0.2773407 1.0008523 6 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 -0.0539096 0.0000000 -0.2773407 1.0008523 7 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 0.0539096 0.0000000 0.2773407 1.0008523 8 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 -0.0539096 0.0000000 -0.2773407 1.0008523 9 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 0.0135536 0.0000000 0.2585381 1.2547883 10 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 -0.0135536 0.0000000 -0.2585381 1.2547883 11 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 0.0135536 0.0000000 0.2585381 1.2547883 12 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 -0.0135536 0.0000000 -0.2585381 1.2547883 13 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 -0.1083861 0.0000000 -1.1993789 1.9046938 14 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 0.1083861 0.0000000 1.1993789 1.9046938 15 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 -0.1083861 0.0000000 -1.1993789 1.9046938 16 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 0.1083861 0.0000000 1.1993789 1.9046938 17 Sb -2.7409326 0.0000000 0.4226445 0.0000000 -2.0478442 0.0000000 0.3643576 0.0000000 -3.0141036 18 Sb -2.7409326 0.0000000 -0.4226445 0.0000000 -2.0478442 0.0000000 -0.3643576 0.0000000 -3.0141036 19 Sb -2.7409326 0.0000000 0.4226445 0.0000000 -2.0478442 0.0000000 0.3643576 0.0000000 -3.0141036 20 Sb -2.7409326 0.0000000 -0.4226445 0.0000000 -2.0478442 0.0000000 -0.3643576 0.0000000 -3.0141036 21 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 -0.3975408 0.0000000 -0.0010097 -2.2471914 22 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 0.3975408 0.0000000 0.0010097 -2.2471914 23 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 -0.3975408 0.0000000 -0.0010097 -2.2471914 24 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 0.3975408 0.0000000 0.0010097 -2.2471914 ---------------------------------------------------------------------------- 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: 17892/17892 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2128 Number of blocks in projector: 2128 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: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2128, 2098), data: False |-- (304, 298), data: True |-- (304, 298), data: True |-- (304, 298), data: True |-- (352, 352), data: True |-- (384, 380), data: True |-- (480, 472), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.887 Solver_block: 200 / 400 - Time: 0.739 Solver_block: 300 / 400 - Time: 0.739 Solver_block: 400 / 400 - Time: 0.732 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.174 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 17892/17892 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2128 Number of blocks in projector: 2128 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: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2128, 2098), data: False |-- (304, 298), data: True |-- (304, 298), data: True |-- (304, 298), data: True |-- (352, 352), data: True |-- (384, 380), data: True |-- (480, 472), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 09:48:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:48:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.981245205000000 -8.200407569999998 0.000000000000000 b 6.981245205000000 8.200407569999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.975819700000000 Atomic positions (fractional): 1 K 0.07721646568163 0.42278353431837 0.25000000000000 39.098 2 K 0.42278353431837 0.07721646568163 0.75000000000000 39.098 3 K 0.92278353431837 0.57721646568163 0.75000000000000 39.098 4 K 0.57721646568163 0.92278353431837 0.25000000000000 39.098 5 K 0.67339600108904 0.32660399891096 0.21861301119438 39.098 6 K 0.82660399891096 0.17339600108904 0.71861301119438 39.098 7 K 0.32660399891096 0.67339600108904 0.78138698880562 39.098 8 K 0.17339600108905 0.82660399891096 0.28138698880562 39.098 9 Na 0.38184965295191 0.38184965295191 0.00000000000000 22.990 10 Na 0.11815034704809 0.11815034704809 0.50000000000000 22.990 11 Na 0.61815034704809 0.61815034704809 0.00000000000000 22.990 12 Na 0.88184965295191 0.88184965295191 0.50000000000000 22.990 13 In 0.13261186751089 0.13261186751089 0.00000000000000 114.818 14 In 0.36738813248911 0.36738813248911 0.50000000000000 114.818 15 In 0.86738813248910 0.86738813248910 0.00000000000000 114.818 16 In 0.63261186751090 0.63261186751090 0.50000000000000 114.818 17 Sb 0.85579315744198 0.64420684255802 0.25000000000000 121.760 18 Sb 0.64420684255802 0.85579315744198 0.75000000000000 121.760 19 Sb 0.14420684255802 0.35579315744198 0.75000000000000 121.760 20 Sb 0.35579315744198 0.14420684255802 0.25000000000000 121.760 21 Sb 0.89406184340303 0.10593815659697 0.20349277108917 121.760 22 Sb 0.60593815659697 0.39406184340303 0.70349277108917 121.760 23 Sb 0.10593815659697 0.89406184340303 0.79650722891083 121.760 24 Sb 0.39406184340303 0.60593815659697 0.29650722891083 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.962490409999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.400815139999995 0.000000000000000 c 0.000000000000000 0.000000000000000 20.927459100000000 Atomic positions (fractional): 1 K 0.25000000000000 0.17278353431837 0.08333333333333 39.098 > 1 2 K 0.25000000000000 0.17278353431837 0.41666666666667 39.098 > 1 3 K 0.25000000000000 0.17278353431837 0.75000000000000 39.098 > 1 4 K 0.25000000000000 0.82721646568163 0.25000000000000 39.098 > 4 5 K 0.25000000000000 0.82721646568163 0.58333333333333 39.098 > 4 6 K 0.25000000000000 0.82721646568163 0.91666666666667 39.098 > 4 7 K 0.75000000000000 0.82721646568163 0.25000000000000 39.098 > 7 8 K 0.75000000000000 0.82721646568163 0.58333333333333 39.098 > 7 9 K 0.75000000000000 0.82721646568163 0.91666666666667 39.098 > 7 10 K 0.75000000000000 0.17278353431837 0.08333333333333 39.098 > 10 11 K 0.75000000000000 0.17278353431837 0.41666666666667 39.098 > 10 12 K 0.75000000000000 0.17278353431837 0.75000000000000 39.098 > 10 13 K 0.50000000000000 0.82660399891096 0.07287100373146 39.098 > 13 14 K 0.50000000000000 0.82660399891096 0.40620433706479 39.098 > 13 15 K 0.50000000000000 0.82660399891096 0.73953767039813 39.098 > 13 16 K 0.50000000000000 0.67339600108904 0.23953767039813 39.098 > 16 17 K 0.50000000000000 0.67339600108904 0.57287100373146 39.098 > 16 18 K 0.50000000000000 0.67339600108904 0.90620433706479 39.098 > 16 19 K 0.50000000000000 0.17339600108904 0.26046232960187 39.098 > 19 20 K 0.50000000000000 0.17339600108904 0.59379566293521 39.098 > 19 21 K 0.50000000000000 0.17339600108904 0.92712899626854 39.098 > 19 22 K 0.50000000000000 0.32660399891095 0.09379566293521 39.098 > 22 23 K 0.50000000000000 0.32660399891095 0.42712899626854 39.098 > 22 24 K 0.50000000000000 0.32660399891095 0.76046232960187 39.098 > 22 25 K 0.75000000000000 0.67278353431837 0.08333333333333 39.098 > 1 26 K 0.75000000000000 0.67278353431837 0.41666666666667 39.098 > 1 27 K 0.75000000000000 0.67278353431837 0.75000000000000 39.098 > 1 28 K 0.75000000000000 0.32721646568163 0.25000000000000 39.098 > 4 29 K 0.75000000000000 0.32721646568163 0.58333333333333 39.098 > 4 30 K 0.75000000000000 0.32721646568163 0.91666666666667 39.098 > 4 31 K 0.25000000000000 0.32721646568163 0.25000000000000 39.098 > 7 32 K 0.25000000000000 0.32721646568163 0.58333333333333 39.098 > 7 33 K 0.25000000000000 0.32721646568163 0.91666666666667 39.098 > 7 34 K 0.25000000000000 0.67278353431837 0.08333333333333 39.098 > 10 35 K 0.25000000000000 0.67278353431837 0.41666666666667 39.098 > 10 36 K 0.25000000000000 0.67278353431837 0.75000000000000 39.098 > 10 37 K 0.00000000000000 0.32660399891095 0.07287100373146 39.098 > 13 38 K 0.00000000000000 0.32660399891095 0.40620433706479 39.098 > 13 39 K 0.00000000000000 0.32660399891095 0.73953767039813 39.098 > 13 40 K 0.00000000000000 0.17339600108904 0.23953767039813 39.098 > 16 41 K 0.00000000000000 0.17339600108904 0.57287100373146 39.098 > 16 42 K 0.00000000000000 0.17339600108904 0.90620433706479 39.098 > 16 43 K 0.00000000000000 0.67339600108904 0.26046232960187 39.098 > 19 44 K 0.00000000000000 0.67339600108904 0.59379566293521 39.098 > 19 45 K 0.00000000000000 0.67339600108904 0.92712899626854 39.098 > 19 46 K 0.00000000000000 0.82660399891096 0.09379566293521 39.098 > 22 47 K 0.00000000000000 0.82660399891096 0.42712899626854 39.098 > 22 48 K 0.00000000000000 0.82660399891096 0.76046232960187 39.098 > 22 49 Na 0.38184965295191 0.00000000000000 0.00000000000000 22.990 > 49 50 Na 0.38184965295191 0.00000000000000 0.33333333333333 22.990 > 49 51 Na 0.38184965295191 0.00000000000000 0.66666666666667 22.990 > 49 52 Na 0.11815034704809 0.00000000000000 0.16666666666667 22.990 > 52 53 Na 0.11815034704809 0.00000000000000 0.50000000000000 22.990 > 52 54 Na 0.11815034704809 0.00000000000000 0.83333333333333 22.990 > 52 55 Na 0.61815034704809 0.00000000000000 0.00000000000000 22.990 > 55 56 Na 0.61815034704809 0.00000000000000 0.33333333333333 22.990 > 55 57 Na 0.61815034704809 0.00000000000000 0.66666666666667 22.990 > 55 58 Na 0.88184965295191 0.00000000000000 0.16666666666667 22.990 > 58 59 Na 0.88184965295191 0.00000000000000 0.50000000000000 22.990 > 58 60 Na 0.88184965295191 0.00000000000000 0.83333333333333 22.990 > 58 61 Na 0.88184965295191 0.50000000000000 0.00000000000000 22.990 > 49 62 Na 0.88184965295191 0.50000000000000 0.33333333333333 22.990 > 49 63 Na 0.88184965295191 0.50000000000000 0.66666666666667 22.990 > 49 64 Na 0.61815034704809 0.50000000000000 0.16666666666667 22.990 > 52 65 Na 0.61815034704809 0.50000000000000 0.50000000000000 22.990 > 52 66 Na 0.61815034704809 0.50000000000000 0.83333333333333 22.990 > 52 67 Na 0.11815034704809 0.50000000000000 0.00000000000000 22.990 > 55 68 Na 0.11815034704809 0.50000000000000 0.33333333333333 22.990 > 55 69 Na 0.11815034704809 0.50000000000000 0.66666666666667 22.990 > 55 70 Na 0.38184965295191 0.50000000000000 0.16666666666667 22.990 > 58 71 Na 0.38184965295191 0.50000000000000 0.50000000000000 22.990 > 58 72 Na 0.38184965295191 0.50000000000000 0.83333333333333 22.990 > 58 73 In 0.13261186751089 0.00000000000000 0.00000000000000 114.818 > 73 74 In 0.13261186751089 0.00000000000000 0.33333333333333 114.818 > 73 75 In 0.13261186751089 0.00000000000000 0.66666666666667 114.818 > 73 76 In 0.36738813248911 0.00000000000000 0.16666666666667 114.818 > 76 77 In 0.36738813248911 0.00000000000000 0.50000000000000 114.818 > 76 78 In 0.36738813248911 0.00000000000000 0.83333333333333 114.818 > 76 79 In 0.86738813248910 0.00000000000000 0.00000000000000 114.818 > 79 80 In 0.86738813248910 0.00000000000000 0.33333333333333 114.818 > 79 81 In 0.86738813248910 0.00000000000000 0.66666666666667 114.818 > 79 82 In 0.63261186751090 0.00000000000000 0.16666666666667 114.818 > 82 83 In 0.63261186751090 0.00000000000000 0.50000000000000 114.818 > 82 84 In 0.63261186751090 0.00000000000000 0.83333333333333 114.818 > 82 85 In 0.63261186751090 0.50000000000000 0.00000000000000 114.818 > 73 86 In 0.63261186751090 0.50000000000000 0.33333333333333 114.818 > 73 87 In 0.63261186751090 0.50000000000000 0.66666666666667 114.818 > 73 88 In 0.86738813248910 0.50000000000000 0.16666666666667 114.818 > 76 89 In 0.86738813248910 0.50000000000000 0.50000000000000 114.818 > 76 90 In 0.86738813248910 0.50000000000000 0.83333333333333 114.818 > 76 91 In 0.36738813248911 0.50000000000000 0.00000000000000 114.818 > 79 92 In 0.36738813248911 0.50000000000000 0.33333333333333 114.818 > 79 93 In 0.36738813248911 0.50000000000000 0.66666666666667 114.818 > 79 94 In 0.13261186751089 0.50000000000000 0.16666666666667 114.818 > 82 95 In 0.13261186751089 0.50000000000000 0.50000000000000 114.818 > 82 96 In 0.13261186751089 0.50000000000000 0.83333333333333 114.818 > 82 97 Sb 0.75000000000000 0.89420684255802 0.08333333333333 121.760 > 97 98 Sb 0.75000000000000 0.89420684255802 0.41666666666667 121.760 > 97 99 Sb 0.75000000000000 0.89420684255802 0.75000000000000 121.760 > 97 100 Sb 0.75000000000000 0.10579315744198 0.25000000000000 121.760 > 100 101 Sb 0.75000000000000 0.10579315744198 0.58333333333333 121.760 > 100 102 Sb 0.75000000000000 0.10579315744198 0.91666666666667 121.760 > 100 103 Sb 0.25000000000000 0.10579315744198 0.25000000000000 121.760 > 103 104 Sb 0.25000000000000 0.10579315744198 0.58333333333333 121.760 > 103 105 Sb 0.25000000000000 0.10579315744198 0.91666666666667 121.760 > 103 106 Sb 0.25000000000000 0.89420684255802 0.08333333333333 121.760 > 106 107 Sb 0.25000000000000 0.89420684255802 0.41666666666667 121.760 > 106 108 Sb 0.25000000000000 0.89420684255802 0.75000000000000 121.760 > 106 109 Sb 0.50000000000000 0.60593815659697 0.06783092369639 121.760 > 109 110 Sb 0.50000000000000 0.60593815659697 0.40116425702972 121.760 > 109 111 Sb 0.50000000000000 0.60593815659697 0.73449759036306 121.760 > 109 112 Sb 0.50000000000000 0.89406184340303 0.23449759036306 121.760 > 112 113 Sb 0.50000000000000 0.89406184340303 0.56783092369639 121.760 > 112 114 Sb 0.50000000000000 0.89406184340303 0.90116425702972 121.760 > 112 115 Sb 0.50000000000000 0.39406184340303 0.26550240963694 121.760 > 115 116 Sb 0.50000000000000 0.39406184340303 0.59883574297028 121.760 > 115 117 Sb 0.50000000000000 0.39406184340303 0.93216907630361 121.760 > 115 118 Sb 0.50000000000000 0.10593815659697 0.09883574297028 121.760 > 118 119 Sb 0.50000000000000 0.10593815659697 0.43216907630361 121.760 > 118 120 Sb 0.50000000000000 0.10593815659697 0.76550240963694 121.760 > 118 121 Sb 0.25000000000000 0.39420684255802 0.08333333333333 121.760 > 97 122 Sb 0.25000000000000 0.39420684255802 0.41666666666667 121.760 > 97 123 Sb 0.25000000000000 0.39420684255802 0.75000000000000 121.760 > 97 124 Sb 0.25000000000000 0.60579315744198 0.25000000000000 121.760 > 100 125 Sb 0.25000000000000 0.60579315744198 0.58333333333333 121.760 > 100 126 Sb 0.25000000000000 0.60579315744198 0.91666666666667 121.760 > 100 127 Sb 0.75000000000000 0.60579315744198 0.25000000000000 121.760 > 103 128 Sb 0.75000000000000 0.60579315744198 0.58333333333333 121.760 > 103 129 Sb 0.75000000000000 0.60579315744198 0.91666666666667 121.760 > 103 130 Sb 0.75000000000000 0.39420684255802 0.08333333333333 121.760 > 106 131 Sb 0.75000000000000 0.39420684255802 0.41666666666667 121.760 > 106 132 Sb 0.75000000000000 0.39420684255802 0.75000000000000 121.760 > 106 133 Sb 0.00000000000000 0.10593815659697 0.06783092369639 121.760 > 109 134 Sb 0.00000000000000 0.10593815659697 0.40116425702972 121.760 > 109 135 Sb 0.00000000000000 0.10593815659697 0.73449759036306 121.760 > 109 136 Sb 0.00000000000000 0.39406184340303 0.23449759036306 121.760 > 112 137 Sb 0.00000000000000 0.39406184340303 0.56783092369639 121.760 > 112 138 Sb 0.00000000000000 0.39406184340303 0.90116425702972 121.760 > 112 139 Sb 0.00000000000000 0.89406184340303 0.26550240963694 121.760 > 115 140 Sb 0.00000000000000 0.89406184340303 0.59883574297028 121.760 > 115 141 Sb 0.00000000000000 0.89406184340303 0.93216907630361 121.760 > 115 142 Sb 0.00000000000000 0.60593815659697 0.09883574297028 121.760 > 118 143 Sb 0.00000000000000 0.60593815659697 0.43216907630361 121.760 > 118 144 Sb 0.00000000000000 0.60593815659697 0.76550240963694 121.760 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1103845 0.0000000 0.0000000 0.0000000 7.5403824 0.0000000 0.0000000 0.0000000 13.0764996 -------------------------- Born effective charges -------------------------- 1 K 1.1694239 0.0000000 -0.0223598 0.0000000 1.4581299 0.0000000 0.4399572 0.0000000 1.1009606 2 K 1.1694239 0.0000000 0.0223598 0.0000000 1.4581299 0.0000000 -0.4399572 0.0000000 1.1009606 3 K 1.1694239 0.0000000 -0.0223598 0.0000000 1.4581299 0.0000000 0.4399572 0.0000000 1.1009606 4 K 1.1694239 0.0000000 0.0223598 0.0000000 1.4581299 0.0000000 -0.4399572 0.0000000 1.1009606 5 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 0.0539096 0.0000000 0.2773407 1.0008523 6 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 -0.0539096 0.0000000 -0.2773407 1.0008523 7 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 0.0539096 0.0000000 0.2773407 1.0008523 8 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 -0.0539096 0.0000000 -0.2773407 1.0008523 9 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 0.0135536 0.0000000 0.2585381 1.2547883 10 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 -0.0135536 0.0000000 -0.2585381 1.2547883 11 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 0.0135536 0.0000000 0.2585381 1.2547883 12 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 -0.0135536 0.0000000 -0.2585381 1.2547883 13 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 -0.1083861 0.0000000 -1.1993789 1.9046938 14 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 0.1083861 0.0000000 1.1993789 1.9046938 15 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 -0.1083861 0.0000000 -1.1993789 1.9046938 16 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 0.1083861 0.0000000 1.1993789 1.9046938 17 Sb -2.7409326 0.0000000 0.4226445 0.0000000 -2.0478442 0.0000000 0.3643576 0.0000000 -3.0141036 18 Sb -2.7409326 0.0000000 -0.4226445 0.0000000 -2.0478442 0.0000000 -0.3643576 0.0000000 -3.0141036 19 Sb -2.7409326 0.0000000 0.4226445 0.0000000 -2.0478442 0.0000000 0.3643576 0.0000000 -3.0141036 20 Sb -2.7409326 0.0000000 -0.4226445 0.0000000 -2.0478442 0.0000000 -0.3643576 0.0000000 -3.0141036 21 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 -0.3975408 0.0000000 -0.0010097 -2.2471914 22 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 0.3975408 0.0000000 0.0010097 -2.2471914 23 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 -0.3975408 0.0000000 -0.0010097 -2.2471914 24 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 0.3975408 0.0000000 0.0010097 -2.2471914 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 09:49:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:49:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.981245205000000 -8.200407569999998 0.000000000000000 b 6.981245205000000 8.200407569999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.975819700000000 Atomic positions (fractional): 1 K 0.07721646568163 0.42278353431837 0.25000000000000 39.098 2 K 0.42278353431837 0.07721646568163 0.75000000000000 39.098 3 K 0.92278353431837 0.57721646568163 0.75000000000000 39.098 4 K 0.57721646568163 0.92278353431837 0.25000000000000 39.098 5 K 0.67339600108904 0.32660399891096 0.21861301119438 39.098 6 K 0.82660399891096 0.17339600108904 0.71861301119438 39.098 7 K 0.32660399891096 0.67339600108904 0.78138698880562 39.098 8 K 0.17339600108905 0.82660399891096 0.28138698880562 39.098 9 Na 0.38184965295191 0.38184965295191 0.00000000000000 22.990 10 Na 0.11815034704809 0.11815034704809 0.50000000000000 22.990 11 Na 0.61815034704809 0.61815034704809 0.00000000000000 22.990 12 Na 0.88184965295191 0.88184965295191 0.50000000000000 22.990 13 In 0.13261186751089 0.13261186751089 0.00000000000000 114.818 14 In 0.36738813248911 0.36738813248911 0.50000000000000 114.818 15 In 0.86738813248910 0.86738813248910 0.00000000000000 114.818 16 In 0.63261186751090 0.63261186751090 0.50000000000000 114.818 17 Sb 0.85579315744198 0.64420684255802 0.25000000000000 121.760 18 Sb 0.64420684255802 0.85579315744198 0.75000000000000 121.760 19 Sb 0.14420684255802 0.35579315744198 0.75000000000000 121.760 20 Sb 0.35579315744198 0.14420684255802 0.25000000000000 121.760 21 Sb 0.89406184340303 0.10593815659697 0.20349277108917 121.760 22 Sb 0.60593815659697 0.39406184340303 0.70349277108917 121.760 23 Sb 0.10593815659697 0.89406184340303 0.79650722891083 121.760 24 Sb 0.39406184340303 0.60593815659697 0.29650722891083 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.962490409999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.400815139999995 0.000000000000000 c 0.000000000000000 0.000000000000000 20.927459100000000 Atomic positions (fractional): 1 K 0.25000000000000 0.17278353431837 0.08333333333333 39.098 > 1 2 K 0.25000000000000 0.17278353431837 0.41666666666667 39.098 > 1 3 K 0.25000000000000 0.17278353431837 0.75000000000000 39.098 > 1 4 K 0.25000000000000 0.82721646568163 0.25000000000000 39.098 > 4 5 K 0.25000000000000 0.82721646568163 0.58333333333333 39.098 > 4 6 K 0.25000000000000 0.82721646568163 0.91666666666667 39.098 > 4 7 K 0.75000000000000 0.82721646568163 0.25000000000000 39.098 > 7 8 K 0.75000000000000 0.82721646568163 0.58333333333333 39.098 > 7 9 K 0.75000000000000 0.82721646568163 0.91666666666667 39.098 > 7 10 K 0.75000000000000 0.17278353431837 0.08333333333333 39.098 > 10 11 K 0.75000000000000 0.17278353431837 0.41666666666667 39.098 > 10 12 K 0.75000000000000 0.17278353431837 0.75000000000000 39.098 > 10 13 K 0.50000000000000 0.82660399891096 0.07287100373146 39.098 > 13 14 K 0.50000000000000 0.82660399891096 0.40620433706479 39.098 > 13 15 K 0.50000000000000 0.82660399891096 0.73953767039813 39.098 > 13 16 K 0.50000000000000 0.67339600108904 0.23953767039813 39.098 > 16 17 K 0.50000000000000 0.67339600108904 0.57287100373146 39.098 > 16 18 K 0.50000000000000 0.67339600108904 0.90620433706479 39.098 > 16 19 K 0.50000000000000 0.17339600108904 0.26046232960187 39.098 > 19 20 K 0.50000000000000 0.17339600108904 0.59379566293521 39.098 > 19 21 K 0.50000000000000 0.17339600108904 0.92712899626854 39.098 > 19 22 K 0.50000000000000 0.32660399891095 0.09379566293521 39.098 > 22 23 K 0.50000000000000 0.32660399891095 0.42712899626854 39.098 > 22 24 K 0.50000000000000 0.32660399891095 0.76046232960187 39.098 > 22 25 K 0.75000000000000 0.67278353431837 0.08333333333333 39.098 > 1 26 K 0.75000000000000 0.67278353431837 0.41666666666667 39.098 > 1 27 K 0.75000000000000 0.67278353431837 0.75000000000000 39.098 > 1 28 K 0.75000000000000 0.32721646568163 0.25000000000000 39.098 > 4 29 K 0.75000000000000 0.32721646568163 0.58333333333333 39.098 > 4 30 K 0.75000000000000 0.32721646568163 0.91666666666667 39.098 > 4 31 K 0.25000000000000 0.32721646568163 0.25000000000000 39.098 > 7 32 K 0.25000000000000 0.32721646568163 0.58333333333333 39.098 > 7 33 K 0.25000000000000 0.32721646568163 0.91666666666667 39.098 > 7 34 K 0.25000000000000 0.67278353431837 0.08333333333333 39.098 > 10 35 K 0.25000000000000 0.67278353431837 0.41666666666667 39.098 > 10 36 K 0.25000000000000 0.67278353431837 0.75000000000000 39.098 > 10 37 K 0.00000000000000 0.32660399891095 0.07287100373146 39.098 > 13 38 K 0.00000000000000 0.32660399891095 0.40620433706479 39.098 > 13 39 K 0.00000000000000 0.32660399891095 0.73953767039813 39.098 > 13 40 K 0.00000000000000 0.17339600108904 0.23953767039813 39.098 > 16 41 K 0.00000000000000 0.17339600108904 0.57287100373146 39.098 > 16 42 K 0.00000000000000 0.17339600108904 0.90620433706479 39.098 > 16 43 K 0.00000000000000 0.67339600108904 0.26046232960187 39.098 > 19 44 K 0.00000000000000 0.67339600108904 0.59379566293521 39.098 > 19 45 K 0.00000000000000 0.67339600108904 0.92712899626854 39.098 > 19 46 K 0.00000000000000 0.82660399891096 0.09379566293521 39.098 > 22 47 K 0.00000000000000 0.82660399891096 0.42712899626854 39.098 > 22 48 K 0.00000000000000 0.82660399891096 0.76046232960187 39.098 > 22 49 Na 0.38184965295191 0.00000000000000 0.00000000000000 22.990 > 49 50 Na 0.38184965295191 0.00000000000000 0.33333333333333 22.990 > 49 51 Na 0.38184965295191 0.00000000000000 0.66666666666667 22.990 > 49 52 Na 0.11815034704809 0.00000000000000 0.16666666666667 22.990 > 52 53 Na 0.11815034704809 0.00000000000000 0.50000000000000 22.990 > 52 54 Na 0.11815034704809 0.00000000000000 0.83333333333333 22.990 > 52 55 Na 0.61815034704809 0.00000000000000 0.00000000000000 22.990 > 55 56 Na 0.61815034704809 0.00000000000000 0.33333333333333 22.990 > 55 57 Na 0.61815034704809 0.00000000000000 0.66666666666667 22.990 > 55 58 Na 0.88184965295191 0.00000000000000 0.16666666666667 22.990 > 58 59 Na 0.88184965295191 0.00000000000000 0.50000000000000 22.990 > 58 60 Na 0.88184965295191 0.00000000000000 0.83333333333333 22.990 > 58 61 Na 0.88184965295191 0.50000000000000 0.00000000000000 22.990 > 49 62 Na 0.88184965295191 0.50000000000000 0.33333333333333 22.990 > 49 63 Na 0.88184965295191 0.50000000000000 0.66666666666667 22.990 > 49 64 Na 0.61815034704809 0.50000000000000 0.16666666666667 22.990 > 52 65 Na 0.61815034704809 0.50000000000000 0.50000000000000 22.990 > 52 66 Na 0.61815034704809 0.50000000000000 0.83333333333333 22.990 > 52 67 Na 0.11815034704809 0.50000000000000 0.00000000000000 22.990 > 55 68 Na 0.11815034704809 0.50000000000000 0.33333333333333 22.990 > 55 69 Na 0.11815034704809 0.50000000000000 0.66666666666667 22.990 > 55 70 Na 0.38184965295191 0.50000000000000 0.16666666666667 22.990 > 58 71 Na 0.38184965295191 0.50000000000000 0.50000000000000 22.990 > 58 72 Na 0.38184965295191 0.50000000000000 0.83333333333333 22.990 > 58 73 In 0.13261186751089 0.00000000000000 0.00000000000000 114.818 > 73 74 In 0.13261186751089 0.00000000000000 0.33333333333333 114.818 > 73 75 In 0.13261186751089 0.00000000000000 0.66666666666667 114.818 > 73 76 In 0.36738813248911 0.00000000000000 0.16666666666667 114.818 > 76 77 In 0.36738813248911 0.00000000000000 0.50000000000000 114.818 > 76 78 In 0.36738813248911 0.00000000000000 0.83333333333333 114.818 > 76 79 In 0.86738813248910 0.00000000000000 0.00000000000000 114.818 > 79 80 In 0.86738813248910 0.00000000000000 0.33333333333333 114.818 > 79 81 In 0.86738813248910 0.00000000000000 0.66666666666667 114.818 > 79 82 In 0.63261186751090 0.00000000000000 0.16666666666667 114.818 > 82 83 In 0.63261186751090 0.00000000000000 0.50000000000000 114.818 > 82 84 In 0.63261186751090 0.00000000000000 0.83333333333333 114.818 > 82 85 In 0.63261186751090 0.50000000000000 0.00000000000000 114.818 > 73 86 In 0.63261186751090 0.50000000000000 0.33333333333333 114.818 > 73 87 In 0.63261186751090 0.50000000000000 0.66666666666667 114.818 > 73 88 In 0.86738813248910 0.50000000000000 0.16666666666667 114.818 > 76 89 In 0.86738813248910 0.50000000000000 0.50000000000000 114.818 > 76 90 In 0.86738813248910 0.50000000000000 0.83333333333333 114.818 > 76 91 In 0.36738813248911 0.50000000000000 0.00000000000000 114.818 > 79 92 In 0.36738813248911 0.50000000000000 0.33333333333333 114.818 > 79 93 In 0.36738813248911 0.50000000000000 0.66666666666667 114.818 > 79 94 In 0.13261186751089 0.50000000000000 0.16666666666667 114.818 > 82 95 In 0.13261186751089 0.50000000000000 0.50000000000000 114.818 > 82 96 In 0.13261186751089 0.50000000000000 0.83333333333333 114.818 > 82 97 Sb 0.75000000000000 0.89420684255802 0.08333333333333 121.760 > 97 98 Sb 0.75000000000000 0.89420684255802 0.41666666666667 121.760 > 97 99 Sb 0.75000000000000 0.89420684255802 0.75000000000000 121.760 > 97 100 Sb 0.75000000000000 0.10579315744198 0.25000000000000 121.760 > 100 101 Sb 0.75000000000000 0.10579315744198 0.58333333333333 121.760 > 100 102 Sb 0.75000000000000 0.10579315744198 0.91666666666667 121.760 > 100 103 Sb 0.25000000000000 0.10579315744198 0.25000000000000 121.760 > 103 104 Sb 0.25000000000000 0.10579315744198 0.58333333333333 121.760 > 103 105 Sb 0.25000000000000 0.10579315744198 0.91666666666667 121.760 > 103 106 Sb 0.25000000000000 0.89420684255802 0.08333333333333 121.760 > 106 107 Sb 0.25000000000000 0.89420684255802 0.41666666666667 121.760 > 106 108 Sb 0.25000000000000 0.89420684255802 0.75000000000000 121.760 > 106 109 Sb 0.50000000000000 0.60593815659697 0.06783092369639 121.760 > 109 110 Sb 0.50000000000000 0.60593815659697 0.40116425702972 121.760 > 109 111 Sb 0.50000000000000 0.60593815659697 0.73449759036306 121.760 > 109 112 Sb 0.50000000000000 0.89406184340303 0.23449759036306 121.760 > 112 113 Sb 0.50000000000000 0.89406184340303 0.56783092369639 121.760 > 112 114 Sb 0.50000000000000 0.89406184340303 0.90116425702972 121.760 > 112 115 Sb 0.50000000000000 0.39406184340303 0.26550240963694 121.760 > 115 116 Sb 0.50000000000000 0.39406184340303 0.59883574297028 121.760 > 115 117 Sb 0.50000000000000 0.39406184340303 0.93216907630361 121.760 > 115 118 Sb 0.50000000000000 0.10593815659697 0.09883574297028 121.760 > 118 119 Sb 0.50000000000000 0.10593815659697 0.43216907630361 121.760 > 118 120 Sb 0.50000000000000 0.10593815659697 0.76550240963694 121.760 > 118 121 Sb 0.25000000000000 0.39420684255802 0.08333333333333 121.760 > 97 122 Sb 0.25000000000000 0.39420684255802 0.41666666666667 121.760 > 97 123 Sb 0.25000000000000 0.39420684255802 0.75000000000000 121.760 > 97 124 Sb 0.25000000000000 0.60579315744198 0.25000000000000 121.760 > 100 125 Sb 0.25000000000000 0.60579315744198 0.58333333333333 121.760 > 100 126 Sb 0.25000000000000 0.60579315744198 0.91666666666667 121.760 > 100 127 Sb 0.75000000000000 0.60579315744198 0.25000000000000 121.760 > 103 128 Sb 0.75000000000000 0.60579315744198 0.58333333333333 121.760 > 103 129 Sb 0.75000000000000 0.60579315744198 0.91666666666667 121.760 > 103 130 Sb 0.75000000000000 0.39420684255802 0.08333333333333 121.760 > 106 131 Sb 0.75000000000000 0.39420684255802 0.41666666666667 121.760 > 106 132 Sb 0.75000000000000 0.39420684255802 0.75000000000000 121.760 > 106 133 Sb 0.00000000000000 0.10593815659697 0.06783092369639 121.760 > 109 134 Sb 0.00000000000000 0.10593815659697 0.40116425702972 121.760 > 109 135 Sb 0.00000000000000 0.10593815659697 0.73449759036306 121.760 > 109 136 Sb 0.00000000000000 0.39406184340303 0.23449759036306 121.760 > 112 137 Sb 0.00000000000000 0.39406184340303 0.56783092369639 121.760 > 112 138 Sb 0.00000000000000 0.39406184340303 0.90116425702972 121.760 > 112 139 Sb 0.00000000000000 0.89406184340303 0.26550240963694 121.760 > 115 140 Sb 0.00000000000000 0.89406184340303 0.59883574297028 121.760 > 115 141 Sb 0.00000000000000 0.89406184340303 0.93216907630361 121.760 > 115 142 Sb 0.00000000000000 0.60593815659697 0.09883574297028 121.760 > 118 143 Sb 0.00000000000000 0.60593815659697 0.43216907630361 121.760 > 118 144 Sb 0.00000000000000 0.60593815659697 0.76550240963694 121.760 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.1103845 0.0000000 0.0000000 0.0000000 7.5403824 0.0000000 0.0000000 0.0000000 13.0764996 -------------------------- Born effective charges -------------------------- 1 K 1.1694239 0.0000000 -0.0223598 0.0000000 1.4581299 0.0000000 0.4399572 0.0000000 1.1009606 2 K 1.1694239 0.0000000 0.0223598 0.0000000 1.4581299 0.0000000 -0.4399572 0.0000000 1.1009606 3 K 1.1694239 0.0000000 -0.0223598 0.0000000 1.4581299 0.0000000 0.4399572 0.0000000 1.1009606 4 K 1.1694239 0.0000000 0.0223598 0.0000000 1.4581299 0.0000000 -0.4399572 0.0000000 1.1009606 5 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 0.0539096 0.0000000 0.2773407 1.0008523 6 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 -0.0539096 0.0000000 -0.2773407 1.0008523 7 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 0.0539096 0.0000000 0.2773407 1.0008523 8 K 1.0672260 0.0000000 0.0000000 0.0000000 1.3596626 -0.0539096 0.0000000 -0.2773407 1.0008523 9 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 0.0135536 0.0000000 0.2585381 1.2547883 10 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 -0.0135536 0.0000000 -0.2585381 1.2547883 11 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 0.0135536 0.0000000 0.2585381 1.2547883 12 Na 0.8709350 0.0000000 0.0000000 0.0000000 0.2167983 -0.0135536 0.0000000 -0.2585381 1.2547883 13 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 -0.1083861 0.0000000 -1.1993789 1.9046938 14 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 0.1083861 0.0000000 1.1993789 1.9046938 15 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 -0.1083861 0.0000000 -1.1993789 1.9046938 16 In 3.1612231 0.0000000 0.0000000 0.0000000 0.8782429 0.1083861 0.0000000 1.1993789 1.9046938 17 Sb -2.7409326 0.0000000 0.4226445 0.0000000 -2.0478442 0.0000000 0.3643576 0.0000000 -3.0141036 18 Sb -2.7409326 0.0000000 -0.4226445 0.0000000 -2.0478442 0.0000000 -0.3643576 0.0000000 -3.0141036 19 Sb -2.7409326 0.0000000 0.4226445 0.0000000 -2.0478442 0.0000000 0.3643576 0.0000000 -3.0141036 20 Sb -2.7409326 0.0000000 -0.4226445 0.0000000 -2.0478442 0.0000000 -0.3643576 0.0000000 -3.0141036 21 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 -0.3975408 0.0000000 -0.0010097 -2.2471914 22 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 0.3975408 0.0000000 0.0010097 -2.2471914 23 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 -0.3975408 0.0000000 -0.0010097 -2.2471914 24 Sb -3.5278754 0.0000000 0.0000000 0.0000000 -1.8649895 0.3975408 0.0000000 0.0010097 -2.2471914 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 5 5 7 ] 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: 0.45, Number of G-points: 295, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 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 1.283 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.738 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.099 ( 0.000 0.000 0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 5.622 ( 0.000 0.000 0.000) 0.000 5.765 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 5.922 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 8.143 -14.994 0.000) 17.062 0.356 ( 17.470 -8.309 0.000) 19.345 0.556 ( 24.395 -14.723 0.000) 28.494 1.121 ( -8.694 7.983 0.000) 11.803 1.269 ( -12.629 3.189 0.000) 13.025 1.417 ( 6.055 0.700 0.000) 6.095 1.448 ( -7.465 -5.457 0.000) 9.247 1.599 ( 7.268 2.473 0.000) 7.677 1.676 ( 2.668 -4.435 0.000) 5.176 1.702 ( -0.047 -0.344 0.000) 0.347 1.720 ( 0.487 -3.210 0.000) 3.247 1.948 ( 5.519 0.835 0.000) 5.582 1.967 ( -2.804 -0.173 0.000) 2.809 1.983 ( 5.541 1.241 0.000) 5.678 2.141 ( 1.451 -1.910 0.000) 2.399 2.150 ( -3.882 1.002 0.000) 4.009 2.175 ( -2.827 -1.197 0.000) 3.070 2.243 ( -2.239 -0.691 0.000) 2.343 2.329 ( 1.242 2.086 0.000) 2.427 2.344 ( -4.113 3.376 0.000) 5.321 2.360 ( 4.163 6.371 0.000) 7.610 2.381 ( -1.218 -0.194 0.000) 1.233 2.413 ( 1.583 1.626 0.000) 2.269 2.452 ( -2.436 2.299 0.000) 3.350 2.560 ( -1.104 -3.922 0.000) 4.075 2.586 ( 1.161 0.636 0.000) 1.324 2.608 ( 1.991 -1.009 0.000) 2.232 2.627 ( 1.181 2.023 0.000) 2.342 2.682 ( -6.058 -1.728 0.000) 6.300 2.712 ( -0.670 -1.282 0.000) 1.447 2.809 ( -2.227 3.702 0.000) 4.320 2.811 ( -1.385 0.318 0.000) 1.421 2.859 ( -1.832 2.623 0.000) 3.200 2.912 ( -2.856 -2.893 0.000) 4.065 2.927 ( 0.753 -6.863 0.000) 6.904 2.967 ( 3.718 2.531 0.000) 4.497 3.018 ( 0.934 -3.866 0.000) 3.977 3.055 ( 1.118 -0.670 0.000) 1.303 3.108 ( 3.390 -3.047 0.000) 4.558 3.132 ( -4.978 -5.005 0.000) 7.059 3.139 ( 1.253 0.239 0.000) 1.275 3.248 ( -1.416 -0.887 0.000) 1.671 3.276 ( 3.186 1.479 0.000) 3.513 3.339 ( -1.653 -8.044 0.000) 8.212 3.377 ( -1.350 2.500 0.000) 2.841 3.412 ( -1.846 1.138 0.000) 2.169 3.453 ( -0.256 2.773 0.000) 2.784 3.478 ( 1.429 1.863 0.000) 2.348 3.521 ( -4.171 -1.539 0.000) 4.446 3.569 ( -3.306 1.589 0.000) 3.668 3.613 ( 2.703 0.050 0.000) 2.704 3.734 ( -1.136 0.804 0.000) 1.392 3.775 ( 0.925 0.162 0.000) 0.939 3.826 ( 6.166 -0.331 0.000) 6.175 3.878 ( -1.850 0.140 0.000) 1.856 4.110 ( 0.642 6.037 0.000) 6.071 4.253 ( 4.349 4.002 0.000) 5.911 4.296 ( -1.529 -0.850 0.000) 1.749 4.321 ( 0.268 -0.946 0.000) 0.984 4.371 ( -1.808 -1.470 0.000) 2.330 4.694 ( 0.351 -0.098 0.000) 0.364 4.731 ( -0.810 0.059 0.000) 0.812 4.917 ( 7.362 5.000 0.000) 8.899 5.042 ( -2.125 -1.364 0.000) 2.525 5.123 ( 3.777 0.795 0.000) 3.860 5.295 ( -4.347 -1.464 0.000) 4.587 5.435 ( 1.541 -0.562 0.000) 1.640 5.564 ( -2.590 0.676 0.000) 2.677 5.646 ( 2.377 0.274 0.000) 2.393 5.754 ( -1.998 -0.131 0.000) 2.002 5.843 ( 0.658 -0.320 0.000) 0.732 5.913 ( -0.785 0.497 0.000) 0.929 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 8.439 -13.639 0.000) 16.038 0.698 ( 16.673 -7.523 0.000) 18.291 0.874 ( -8.619 11.625 0.000) 14.472 1.011 ( -15.202 5.939 0.000) 16.321 1.027 ( 20.814 -7.994 0.000) 22.296 1.322 ( -15.546 -2.538 0.000) 15.752 1.545 ( 9.022 0.162 0.000) 9.023 1.642 ( 0.500 2.272 0.000) 2.326 1.683 ( -0.264 1.232 0.000) 1.260 1.693 ( -2.703 -2.260 0.000) 3.523 1.823 ( 2.474 -5.822 0.000) 6.326 1.911 ( -2.816 2.539 0.000) 3.791 2.035 ( 6.458 0.081 0.000) 6.458 2.069 ( 6.960 1.323 0.000) 7.084 2.099 ( -0.431 0.736 0.000) 0.853 2.140 ( -3.910 -1.474 0.000) 4.179 2.175 ( -0.036 -0.237 0.000) 0.240 2.205 ( -4.808 -0.748 0.000) 4.866 2.258 ( -2.607 -0.489 0.000) 2.653 2.295 ( -1.185 4.341 0.000) 4.500 2.346 ( 3.661 4.946 0.000) 6.154 2.348 ( -2.647 -1.578 0.000) 3.082 2.415 ( -0.882 -0.353 0.000) 0.950 2.415 ( 0.551 0.624 0.000) 0.833 2.558 ( 0.735 1.396 0.000) 1.578 2.595 ( -4.702 0.739 0.000) 4.760 2.606 ( 0.042 -2.208 0.000) 2.208 2.625 ( -0.538 0.414 0.000) 0.679 2.672 ( 3.404 -2.312 0.000) 4.115 2.742 ( -2.010 2.829 0.000) 3.470 2.746 ( 0.169 -3.683 0.000) 3.687 2.794 ( -0.584 3.757 0.000) 3.802 2.802 ( -0.442 -2.220 0.000) 2.264 2.861 ( -1.689 4.617 0.000) 4.917 3.020 ( 4.910 -0.296 0.000) 4.919 3.030 ( 1.021 -5.615 0.000) 5.707 3.074 ( -0.937 -3.603 0.000) 3.723 3.075 ( 1.296 0.850 0.000) 1.550 3.165 ( -0.044 -3.371 0.000) 3.372 3.167 ( -1.048 -6.355 0.000) 6.441 3.195 ( 1.416 -2.441 0.000) 2.822 3.224 ( 1.455 3.126 0.000) 3.448 3.254 ( -1.362 4.812 0.000) 5.001 3.272 ( -2.499 6.212 0.000) 6.696 3.381 ( -0.184 -1.491 0.000) 1.502 3.426 ( -1.173 2.137 0.000) 2.438 3.428 ( -0.030 -6.791 0.000) 6.791 3.477 ( 2.955 2.866 0.000) 4.117 3.492 ( -3.398 -2.460 0.000) 4.195 3.504 ( -1.167 4.049 0.000) 4.214 3.652 ( 2.771 -0.220 0.000) 2.780 3.697 ( -2.419 0.887 0.000) 2.576 3.798 ( 2.378 -0.156 0.000) 2.383 3.840 ( -2.840 0.239 0.000) 2.850 3.926 ( 7.054 -0.203 0.000) 7.057 4.027 ( -5.888 0.916 0.000) 5.959 4.268 ( 4.361 3.870 0.000) 5.831 4.283 ( -3.187 -2.593 0.000) 4.108 4.339 ( 0.685 -0.804 0.000) 1.056 4.358 ( -0.937 0.310 0.000) 0.987 4.703 ( 0.693 -0.164 0.000) 0.712 4.717 ( -0.923 0.128 0.000) 0.932 4.970 ( 6.099 2.650 0.000) 6.650 5.018 ( -4.358 -2.103 0.000) 4.839 5.178 ( 5.477 1.332 0.000) 5.637 5.241 ( -5.378 -1.369 0.000) 5.549 5.470 ( 2.124 -0.861 0.000) 2.292 5.516 ( -2.555 0.964 0.000) 2.730 5.679 ( 2.749 0.178 0.000) 2.754 5.719 ( -2.790 0.021 0.000) 2.790 5.863 ( 1.193 -0.645 0.000) 1.356 5.890 ( -1.267 0.754 0.000) 1.474 ======================= Grid point 6 (4/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 15.772 -0.000 0.000) 15.772 0.588 ( 19.504 -0.000 0.000) 19.504 0.907 ( 29.767 -0.000 0.000) 29.767 1.097 ( -14.215 0.000 0.000) 14.215 1.138 ( 0.134 -0.000 0.000) 0.134 1.176 ( -15.554 0.000 0.000) 15.554 1.559 ( 5.682 -0.000 0.000) 5.682 1.664 ( -3.116 0.000 0.000) 3.116 1.680 ( -1.843 0.000 0.000) 1.843 1.702 ( 4.229 -0.000 0.000) 4.229 1.715 ( 3.906 -0.000 0.000) 3.906 1.914 ( -3.757 0.000 0.000) 3.757 2.046 ( 7.249 -0.000 0.000) 7.249 2.089 ( 5.905 -0.000 0.000) 5.905 2.113 ( -4.598 0.000 0.000) 4.598 2.128 ( 2.048 -0.000 0.000) 2.048 2.151 ( 1.385 -0.000 0.000) 1.385 2.190 ( -4.710 0.000 0.000) 4.710 2.270 ( -7.690 0.000 0.000) 7.690 2.343 ( -4.102 0.000 0.000) 4.102 2.352 ( -0.225 0.000 0.000) 0.225 2.429 ( 0.109 -0.000 0.000) 0.109 2.440 ( 0.810 -0.000 0.000) 0.810 2.460 ( -1.260 0.000 0.000) 1.260 2.501 ( -0.259 0.000 0.000) 0.259 2.602 ( -3.189 0.000 0.000) 3.189 2.610 ( 0.437 -0.000 0.000) 0.437 2.646 ( 1.020 -0.000 0.000) 1.020 2.665 ( 5.883 -0.000 0.000) 5.883 2.697 ( 0.154 -0.000 0.000) 0.154 2.774 ( -3.538 0.000 0.000) 3.538 2.830 ( -2.290 0.000 0.000) 2.290 2.866 ( 0.348 -0.000 0.000) 0.348 2.885 ( 1.407 -0.000 0.000) 1.407 2.931 ( 3.155 -0.000 0.000) 3.155 3.013 ( 2.500 -0.000 0.000) 2.500 3.026 ( -2.246 0.000 0.000) 2.246 3.046 ( 4.057 -0.000 0.000) 4.057 3.084 ( 3.179 -0.000 0.000) 3.179 3.086 ( -2.127 0.000 0.000) 2.127 3.184 ( -1.939 0.000 0.000) 1.939 3.189 ( 0.304 -0.000 0.000) 0.304 3.314 ( -0.235 0.000 0.000) 0.235 3.329 ( 2.135 -0.000 0.000) 2.135 3.363 ( -3.439 0.000 0.000) 3.439 3.407 ( 1.012 -0.000 0.000) 1.012 3.436 ( -2.649 0.000 0.000) 2.649 3.453 ( -3.859 0.000 0.000) 3.859 3.518 ( 2.769 -0.000 0.000) 2.769 3.565 ( 0.721 -0.000 0.000) 0.721 3.649 ( 2.135 -0.000 0.000) 2.135 3.710 ( -2.914 0.000 0.000) 2.914 3.796 ( 2.209 -0.000 0.000) 2.209 3.844 ( -2.885 0.000 0.000) 2.885 3.928 ( 7.133 -0.000 0.000) 7.133 4.039 ( -7.429 0.000 0.000) 7.429 4.245 ( -3.906 0.000 0.000) 3.906 4.330 ( 1.052 -0.000 0.000) 1.052 4.339 ( -0.597 0.000 0.000) 0.597 4.356 ( 2.807 -0.000 0.000) 2.807 4.700 ( 0.646 -0.000 0.000) 0.646 4.718 ( -0.933 0.000 0.000) 0.933 4.989 ( -4.087 0.000 0.000) 4.087 5.020 ( 4.467 -0.000 0.000) 4.467 5.197 ( 5.412 -0.000 0.000) 5.412 5.219 ( -5.198 0.000 0.000) 5.198 5.454 ( 1.897 -0.000 0.000) 1.897 5.528 ( -2.852 0.000 0.000) 2.852 5.682 ( 2.494 -0.000 0.000) 2.494 5.719 ( -2.825 0.000 0.000) 2.825 5.854 ( 1.069 -0.000 0.000) 1.069 5.901 ( -1.340 0.000 0.000) 1.340 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 16.070 -5.484 0.000) 16.980 0.865 ( -13.977 4.474 0.000) 14.676 0.877 ( 17.056 -3.543 0.000) 17.420 0.891 ( -12.458 8.269 0.000) 14.953 1.175 ( 0.201 2.499 0.000) 2.507 1.316 ( 24.354 -1.316 0.000) 24.390 1.555 ( -10.584 0.585 0.000) 10.600 1.580 ( -4.310 -1.718 0.000) 4.639 1.679 ( 3.544 0.655 0.000) 3.604 1.754 ( 2.889 1.913 0.000) 3.465 1.795 ( 3.583 -4.452 0.000) 5.715 1.871 ( -3.193 -0.979 0.000) 3.340 2.039 ( -7.376 -0.813 0.000) 7.420 2.098 ( -3.054 3.758 0.000) 4.843 2.103 ( -4.235 0.119 0.000) 4.237 2.146 ( -0.219 -0.796 0.000) 0.825 2.154 ( 5.423 -0.364 0.000) 5.435 2.200 ( -0.635 -1.798 0.000) 1.907 2.232 ( 8.071 0.349 0.000) 8.079 2.269 ( -5.455 -0.084 0.000) 5.456 2.330 ( -1.275 1.368 0.000) 1.870 2.408 ( -1.469 1.605 0.000) 2.176 2.419 ( -0.327 2.157 0.000) 2.182 2.439 ( 1.153 0.480 0.000) 1.249 2.543 ( -0.203 -4.086 0.000) 4.091 2.567 ( 0.245 2.537 0.000) 2.549 2.611 ( 1.986 0.134 0.000) 1.990 2.646 ( 0.763 2.003 0.000) 2.143 2.713 ( 1.104 -0.649 0.000) 1.281 2.743 ( -1.465 -3.457 0.000) 3.755 2.763 ( 6.256 0.578 0.000) 6.283 2.769 ( -1.390 3.997 0.000) 4.232 2.850 ( 0.309 5.220 0.000) 5.229 2.913 ( -0.029 5.962 0.000) 5.962 2.964 ( 0.082 -7.581 0.000) 7.582 3.012 ( -2.395 -1.779 0.000) 2.984 3.048 ( 2.481 -2.431 0.000) 3.474 3.101 ( 2.268 -0.232 0.000) 2.280 3.119 ( -0.094 -4.241 0.000) 4.242 3.140 ( 3.563 -0.943 0.000) 3.686 3.150 ( -1.534 -3.979 0.000) 4.264 3.227 ( -0.152 -4.933 0.000) 4.935 3.268 ( -3.456 2.796 0.000) 4.446 3.287 ( -3.287 3.024 0.000) 4.467 3.326 ( -2.047 0.587 0.000) 2.130 3.402 ( -2.023 0.503 0.000) 2.085 3.416 ( -2.751 -1.792 0.000) 3.283 3.465 ( 5.671 0.001 0.000) 5.671 3.547 ( 2.479 1.712 0.000) 3.012 3.572 ( 2.757 2.924 0.000) 4.019 3.657 ( -3.885 0.184 0.000) 3.889 3.678 ( 1.681 -0.507 0.000) 1.756 3.801 ( -2.806 0.038 0.000) 2.806 3.835 ( 2.808 -0.153 0.000) 2.812 3.939 ( -6.006 0.543 0.000) 6.030 4.004 ( 1.709 -0.678 0.000) 1.838 4.205 ( -1.677 -1.096 0.000) 2.004 4.323 ( -0.743 0.481 0.000) 0.885 4.347 ( 1.004 -0.411 0.000) 1.085 4.379 ( 1.898 1.771 0.000) 2.596 4.706 ( -0.728 0.049 0.000) 0.730 4.713 ( 0.885 -0.161 0.000) 0.900 4.925 ( -5.691 -0.942 0.000) 5.768 5.072 ( 4.211 1.697 0.000) 4.540 5.146 ( -5.483 -0.950 0.000) 5.565 5.269 ( 5.060 0.688 0.000) 5.107 5.485 ( -2.777 0.299 0.000) 2.793 5.489 ( 2.194 -0.857 0.000) 2.355 5.676 ( -3.113 -0.079 0.000) 3.114 5.719 ( 2.574 -0.009 0.000) 2.574 5.873 ( 1.145 -0.462 0.000) 1.235 5.878 ( -1.396 0.405 0.000) 1.454 ======================= Grid point 8 (6/36) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -10.785 9.154 0.000) 14.146 0.606 ( -11.361 9.756 0.000) 14.975 0.942 ( 15.131 -5.370 0.000) 16.056 1.039 ( -1.140 19.082 0.000) 19.116 1.156 ( 13.993 -4.793 0.000) 14.791 1.375 ( -13.679 -0.700 0.000) 13.697 1.513 ( -8.584 -3.495 0.000) 9.268 1.595 ( 15.979 3.763 0.000) 16.416 1.717 ( 1.578 0.731 0.000) 1.739 1.755 ( 1.326 2.752 0.000) 3.055 1.836 ( -2.038 1.440 0.000) 2.495 1.905 ( 3.367 -4.941 0.000) 5.979 1.936 ( -6.691 -1.912 0.000) 6.959 1.951 ( -8.436 3.186 0.000) 9.017 2.093 ( -0.156 -4.193 0.000) 4.196 2.193 ( 3.279 -0.375 0.000) 3.300 2.202 ( -5.184 -2.215 0.000) 5.637 2.218 ( 3.536 2.569 0.000) 4.370 2.231 ( 0.729 -2.393 0.000) 2.502 2.297 ( 0.881 0.556 0.000) 1.042 2.302 ( -0.139 0.502 0.000) 0.521 2.391 ( -2.040 -0.097 0.000) 2.043 2.393 ( 1.377 1.235 0.000) 1.850 2.461 ( 3.943 1.470 0.000) 4.208 2.556 ( 1.401 0.956 0.000) 1.696 2.579 ( -0.392 -2.430 0.000) 2.462 2.628 ( 0.534 2.322 0.000) 2.382 2.684 ( 4.555 -2.837 0.000) 5.366 2.697 ( -1.341 4.367 0.000) 4.569 2.733 ( 0.194 -1.214 0.000) 1.230 2.784 ( -1.802 3.112 0.000) 3.596 2.815 ( 2.996 -7.509 0.000) 8.085 2.828 ( -1.356 3.815 0.000) 4.049 2.844 ( 5.858 0.683 0.000) 5.897 2.923 ( -5.626 -0.720 0.000) 5.672 3.068 ( 1.157 -0.757 0.000) 1.383 3.087 ( 0.690 4.113 0.000) 4.171 3.121 ( 1.135 2.030 0.000) 2.325 3.162 ( -2.558 0.481 0.000) 2.603 3.179 ( -2.313 0.887 0.000) 2.477 3.210 ( 1.463 -4.665 0.000) 4.888 3.219 ( 2.124 -8.035 0.000) 8.311 3.221 ( 0.446 3.619 0.000) 3.646 3.242 ( 0.039 1.894 0.000) 1.894 3.332 ( -2.690 -7.419 0.000) 7.892 3.383 ( 0.122 -0.657 0.000) 0.668 3.406 ( -2.031 -2.348 0.000) 3.104 3.536 ( 3.722 -0.240 0.000) 3.729 3.539 ( 1.688 3.788 0.000) 4.147 3.583 ( 2.625 3.113 0.000) 4.072 3.617 ( 1.439 0.961 0.000) 1.731 3.709 ( 1.340 -0.999 0.000) 1.671 3.769 ( -1.904 -0.265 0.000) 1.922 3.853 ( -3.988 1.652 0.000) 4.317 3.872 ( 1.840 -0.262 0.000) 1.859 3.967 ( -10.837 -3.666 0.000) 11.440 4.229 ( 3.131 0.386 0.000) 3.155 4.308 ( -0.677 0.175 0.000) 0.699 4.371 ( 1.412 -0.800 0.000) 1.623 4.374 ( 1.246 2.638 0.000) 2.917 4.697 ( -0.436 0.088 0.000) 0.444 4.728 ( 0.772 -0.218 0.000) 0.803 4.852 ( -5.989 -1.038 0.000) 6.078 5.091 ( -2.389 -0.667 0.000) 2.480 5.096 ( 1.025 1.676 0.000) 1.965 5.324 ( 3.996 0.903 0.000) 4.097 5.444 ( -2.457 0.198 0.000) 2.465 5.536 ( 2.257 -1.356 0.000) 2.632 5.637 ( -2.582 -0.349 0.000) 2.605 5.753 ( 1.904 -0.143 0.000) 1.909 5.855 ( -0.831 0.523 0.000) 0.981 5.895 ( 0.748 -0.800 0.000) 1.096 ======================= Grid point 9 (7/36) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( -0.000 13.369 0.000) 13.369 0.368 ( -0.000 13.558 0.000) 13.558 0.722 ( -0.000 27.879 0.000) 27.879 1.203 ( 0.000 -3.864 0.000) 3.864 1.210 ( 0.000 -4.827 0.000) 4.827 1.353 ( 0.000 -4.112 0.000) 4.112 1.462 ( 0.000 -4.737 0.000) 4.737 1.666 ( -0.000 8.394 0.000) 8.394 1.711 ( -0.000 7.274 0.000) 7.274 1.711 ( -0.000 1.187 0.000) 1.187 1.747 ( -0.000 2.975 0.000) 2.975 1.881 ( 0.000 -2.325 0.000) 2.325 1.917 ( 0.000 -2.467 0.000) 2.467 1.981 ( 0.000 -2.327 0.000) 2.327 2.152 ( -0.000 0.780 0.000) 0.780 2.196 ( -0.000 2.571 0.000) 2.571 2.211 ( 0.000 -9.550 0.000) 9.550 2.213 ( -0.000 1.191 0.000) 1.191 2.277 ( -0.000 1.232 0.000) 1.232 2.281 ( 0.000 -3.065 0.000) 3.065 2.322 ( 0.000 -2.897 0.000) 2.897 2.375 ( 0.000 -0.591 0.000) 0.591 2.390 ( -0.000 0.270 0.000) 0.270 2.474 ( -0.000 1.720 0.000) 1.720 2.565 ( -0.000 0.228 0.000) 0.228 2.593 ( 0.000 -0.909 0.000) 0.909 2.602 ( -0.000 1.772 0.000) 1.772 2.649 ( -0.000 4.559 0.000) 4.559 2.731 ( -0.000 1.238 0.000) 1.238 2.739 ( -0.000 0.121 0.000) 0.121 2.778 ( 0.000 -5.307 0.000) 5.307 2.811 ( 0.000 -0.710 0.000) 0.710 2.889 ( 0.000 -0.695 0.000) 0.695 2.895 ( 0.000 -2.564 0.000) 2.564 2.974 ( 0.000 -1.622 0.000) 1.622 3.020 ( 0.000 -1.263 0.000) 1.263 3.025 ( -0.000 7.973 0.000) 7.973 3.064 ( -0.000 1.442 0.000) 1.442 3.118 ( -0.000 3.746 0.000) 3.746 3.170 ( -0.000 4.113 0.000) 4.113 3.215 ( 0.000 -3.984 0.000) 3.984 3.218 ( -0.000 0.302 0.000) 0.302 3.242 ( -0.000 1.819 0.000) 1.819 3.346 ( 0.000 -5.297 0.000) 5.297 3.393 ( 0.000 -7.060 0.000) 7.060 3.408 ( 0.000 -1.868 0.000) 1.868 3.423 ( 0.000 -3.180 0.000) 3.180 3.524 ( -0.000 4.497 0.000) 4.497 3.557 ( 0.000 -0.357 0.000) 0.357 3.580 ( 0.000 -2.072 0.000) 2.072 3.739 ( 0.000 -0.794 0.000) 0.794 3.746 ( 0.000 -0.215 0.000) 0.215 3.752 ( -0.000 0.346 0.000) 0.346 3.753 ( -0.000 1.243 0.000) 1.243 3.801 ( -0.000 1.681 0.000) 1.681 3.889 ( 0.000 -0.231 0.000) 0.231 4.250 ( -0.000 0.494 0.000) 0.494 4.302 ( -0.000 0.027 0.000) 0.027 4.350 ( -0.000 2.608 0.000) 2.608 4.399 ( 0.000 -0.941 0.000) 0.941 4.692 ( -0.000 0.085 0.000) 0.085 4.736 ( 0.000 -0.166 0.000) 0.166 4.799 ( -0.000 0.118 0.000) 0.118 5.081 ( 0.000 -1.312 0.000) 1.312 5.081 ( -0.000 2.369 0.000) 2.369 5.351 ( -0.000 0.759 0.000) 0.759 5.419 ( -0.000 0.024 0.000) 0.024 5.576 ( 0.000 -1.443 0.000) 1.443 5.617 ( 0.000 -0.333 0.000) 0.333 5.771 ( 0.000 -0.276 0.000) 0.276 5.843 ( -0.000 0.460 0.000) 0.460 5.911 ( 0.000 -0.811 0.000) 0.811 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -9.144 0.000 0.000) 9.144 0.737 ( -11.845 0.000 0.000) 11.845 0.878 ( 18.300 -0.000 0.000) 18.300 1.088 ( 14.921 -0.000 0.000) 14.921 1.303 ( 8.494 -0.000 0.000) 8.494 1.372 ( -15.099 0.000 0.000) 15.099 1.466 ( -9.202 0.000 0.000) 9.202 1.633 ( 19.350 -0.000 0.000) 19.350 1.728 ( 2.192 -0.000 0.000) 2.192 1.795 ( 1.224 -0.000 0.000) 1.224 1.826 ( -1.769 0.000 0.000) 1.769 1.826 ( 3.849 -0.000 0.000) 3.849 1.916 ( -8.444 0.000 0.000) 8.444 2.018 ( -8.979 0.000 0.000) 8.979 2.027 ( -3.911 0.000 0.000) 3.911 2.180 ( -4.399 0.000 0.000) 4.399 2.181 ( 3.625 -0.000 0.000) 3.625 2.192 ( 0.492 -0.000 0.000) 0.492 2.261 ( 6.037 -0.000 0.000) 6.037 2.308 ( 0.301 -0.000 0.000) 0.301 2.311 ( -1.705 0.000 0.000) 1.705 2.407 ( 2.724 -0.000 0.000) 2.724 2.422 ( -2.851 0.000 0.000) 2.851 2.484 ( 4.672 -0.000 0.000) 4.672 2.512 ( 0.836 -0.000 0.000) 0.836 2.588 ( -0.438 0.000 0.000) 0.438 2.626 ( 1.197 -0.000 0.000) 1.197 2.669 ( 0.018 -0.000 0.000) 0.018 2.686 ( -1.803 0.000 0.000) 1.803 2.729 ( 1.144 -0.000 0.000) 1.144 2.788 ( -5.198 0.000 0.000) 5.198 2.875 ( 6.792 -0.000 0.000) 6.792 2.886 ( 0.901 -0.000 0.000) 0.901 2.910 ( -1.441 0.000 0.000) 1.441 2.934 ( 1.701 -0.000 0.000) 1.701 2.994 ( -3.876 0.000 0.000) 3.876 3.030 ( -1.052 0.000 0.000) 1.052 3.085 ( 4.162 -0.000 0.000) 4.162 3.133 ( 3.728 -0.000 0.000) 3.728 3.141 ( 2.481 -0.000 0.000) 2.481 3.176 ( 1.128 -0.000 0.000) 1.128 3.197 ( 0.232 -0.000 0.000) 0.232 3.225 ( -4.241 0.000 0.000) 4.241 3.276 ( -0.423 0.000 0.000) 0.423 3.284 ( -4.731 0.000 0.000) 4.731 3.375 ( -1.328 0.000 0.000) 1.328 3.379 ( -1.672 0.000 0.000) 1.672 3.544 ( 4.343 -0.000 0.000) 4.343 3.572 ( -1.610 0.000 0.000) 1.610 3.610 ( -1.119 0.000 0.000) 1.119 3.652 ( 6.234 -0.000 0.000) 6.234 3.693 ( 1.026 -0.000 0.000) 1.026 3.765 ( -1.969 0.000 0.000) 1.969 3.869 ( 1.848 -0.000 0.000) 1.848 3.879 ( -3.058 0.000 0.000) 3.058 3.925 ( -9.520 0.000 0.000) 9.520 4.239 ( 4.562 -0.000 0.000) 4.562 4.310 ( -0.995 0.000 0.000) 0.995 4.355 ( 0.590 -0.000 0.000) 0.590 4.412 ( 1.029 -0.000 0.000) 1.029 4.698 ( -0.441 0.000 0.000) 0.441 4.724 ( 0.761 -0.000 0.000) 0.761 4.841 ( -4.807 0.000 0.000) 4.807 5.072 ( -3.676 0.000 0.000) 3.676 5.130 ( 2.385 -0.000 0.000) 2.385 5.335 ( 3.662 -0.000 0.000) 3.662 5.446 ( -2.719 0.000 0.000) 2.719 5.515 ( 2.100 -0.000 0.000) 2.100 5.632 ( -2.692 0.000 0.000) 2.692 5.751 ( 1.788 -0.000 0.000) 1.788 5.863 ( -0.941 0.000 0.000) 0.941 5.884 ( 0.718 -0.000 0.000) 0.718 ======================= Grid point 13 (9/36) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -0.000 5.767 0.000) 5.767 0.616 ( -0.000 5.784 0.000) 5.784 1.141 ( 0.000 -1.034 0.000) 1.034 1.143 ( 0.000 -1.090 0.000) 1.090 1.262 ( 0.000 -2.371 0.000) 2.371 1.282 ( -0.000 15.080 0.000) 15.080 1.363 ( 0.000 -2.522 0.000) 2.522 1.737 ( -0.000 0.570 0.000) 0.570 1.789 ( -0.000 2.119 0.000) 2.119 1.817 ( 0.000 -1.659 0.000) 1.659 1.838 ( -0.000 2.571 0.000) 2.571 1.856 ( 0.000 -1.700 0.000) 1.700 1.860 ( -0.000 3.656 0.000) 3.656 1.882 ( 0.000 -3.533 0.000) 3.533 2.025 ( 0.000 -4.426 0.000) 4.426 2.144 ( 0.000 -0.369 0.000) 0.369 2.204 ( 0.000 -1.197 0.000) 1.197 2.223 ( 0.000 -1.342 0.000) 1.342 2.285 ( -0.000 2.257 0.000) 2.257 2.294 ( -0.000 0.166 0.000) 0.166 2.320 ( -0.000 0.876 0.000) 0.876 2.371 ( -0.000 1.132 0.000) 1.132 2.429 ( -0.000 1.850 0.000) 1.850 2.532 ( -0.000 1.599 0.000) 1.599 2.542 ( 0.000 -3.026 0.000) 3.026 2.577 ( -0.000 0.591 0.000) 0.591 2.665 ( 0.000 -3.489 0.000) 3.489 2.673 ( 0.000 -0.618 0.000) 0.618 2.694 ( -0.000 2.861 0.000) 2.861 2.721 ( 0.000 -8.176 0.000) 8.176 2.735 ( -0.000 0.316 0.000) 0.316 2.814 ( -0.000 8.161 0.000) 8.161 2.848 ( -0.000 4.060 0.000) 4.060 2.922 ( -0.000 1.690 0.000) 1.690 2.924 ( -0.000 3.058 0.000) 3.058 3.059 ( 0.000 -4.020 0.000) 4.020 3.101 ( 0.000 -12.767 0.000) 12.767 3.130 ( 0.000 -1.710 0.000) 1.710 3.144 ( -0.000 3.292 0.000) 3.292 3.171 ( -0.000 0.576 0.000) 0.576 3.171 ( -0.000 3.015 0.000) 3.015 3.187 ( 0.000 -2.380 0.000) 2.380 3.221 ( 0.000 -0.148 0.000) 0.148 3.243 ( 0.000 -4.457 0.000) 4.457 3.265 ( -0.000 2.324 0.000) 2.324 3.370 ( 0.000 -0.838 0.000) 0.838 3.372 ( 0.000 -1.105 0.000) 1.105 3.549 ( 0.000 -0.256 0.000) 0.256 3.570 ( -0.000 0.931 0.000) 0.931 3.601 ( -0.000 1.582 0.000) 1.582 3.710 ( 0.000 -1.193 0.000) 1.193 3.749 ( -0.000 0.167 0.000) 0.167 3.760 ( -0.000 0.237 0.000) 0.237 3.781 ( -0.000 0.763 0.000) 0.763 3.847 ( -0.000 1.465 0.000) 1.465 3.884 ( 0.000 -0.177 0.000) 0.177 4.271 ( -0.000 1.031 0.000) 1.031 4.302 ( 0.000 -0.039 0.000) 0.039 4.369 ( 0.000 -1.256 0.000) 1.256 4.409 ( -0.000 1.590 0.000) 1.590 4.694 ( -0.000 0.052 0.000) 0.052 4.731 ( 0.000 -0.173 0.000) 0.173 4.802 ( -0.000 0.072 0.000) 0.072 5.050 ( 0.000 -0.888 0.000) 0.888 5.138 ( -0.000 1.594 0.000) 1.594 5.367 ( -0.000 0.372 0.000) 0.372 5.419 ( -0.000 0.015 0.000) 0.015 5.541 ( 0.000 -1.022 0.000) 1.022 5.610 ( 0.000 -0.193 0.000) 0.193 5.765 ( 0.000 -0.132 0.000) 0.132 5.854 ( -0.000 0.287 0.000) 0.287 5.892 ( 0.000 -0.504 0.000) 0.504 ======================= Grid point 25 (10/36) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 0.000 16.548) 16.548 0.440 ( 0.000 0.000 20.728) 20.728 0.653 ( 0.000 0.000 30.724) 30.724 1.264 ( 0.000 0.000 -1.272) 1.272 1.315 ( 0.000 0.000 -1.212) 1.212 1.420 ( 0.000 0.000 0.683) 0.683 1.451 ( 0.000 0.000 -2.811) 2.811 1.545 ( 0.000 0.000 1.426) 1.426 1.567 ( 0.000 0.000 -1.215) 1.215 1.667 ( 0.000 0.000 -2.624) 2.624 1.682 ( 0.000 0.000 -3.092) 3.092 2.013 ( 0.000 0.000 5.590) 5.590 2.023 ( 0.000 0.000 2.664) 2.664 2.037 ( 0.000 0.000 9.704) 9.704 2.082 ( 0.000 0.000 -4.069) 4.069 2.146 ( 0.000 0.000 -3.188) 3.188 2.192 ( 0.000 0.000 0.237) 0.237 2.274 ( 0.000 0.000 2.658) 2.658 2.299 ( 0.000 0.000 -1.067) 1.067 2.316 ( 0.000 0.000 -5.480) 5.480 2.372 ( 0.000 0.000 -0.761) 0.761 2.382 ( 0.000 0.000 -1.883) 1.883 2.383 ( 0.000 0.000 -0.194) 0.194 2.523 ( 0.000 0.000 1.388) 1.388 2.544 ( 0.000 0.000 -2.975) 2.975 2.567 ( 0.000 0.000 -0.968) 0.968 2.596 ( 0.000 0.000 -1.779) 1.779 2.605 ( 0.000 0.000 5.527) 5.527 2.720 ( 0.000 0.000 0.451) 0.451 2.749 ( 0.000 0.000 -6.386) 6.386 2.769 ( 0.000 0.000 4.257) 4.257 2.798 ( 0.000 0.000 -3.035) 3.035 2.873 ( 0.000 0.000 -1.948) 1.948 2.874 ( 0.000 0.000 -0.094) 0.094 2.928 ( 0.000 0.000 -1.004) 1.004 2.957 ( 0.000 0.000 3.193) 3.193 2.983 ( 0.000 0.000 -2.515) 2.515 3.023 ( 0.000 0.000 -0.909) 0.909 3.059 ( 0.000 0.000 3.000) 3.000 3.122 ( 0.000 0.000 -3.101) 3.101 3.202 ( 0.000 0.000 3.029) 3.029 3.244 ( 0.000 0.000 2.342) 2.342 3.246 ( 0.000 0.000 1.306) 1.306 3.338 ( 0.000 0.000 -3.998) 3.998 3.400 ( 0.000 0.000 6.211) 6.211 3.427 ( 0.000 0.000 2.741) 2.741 3.498 ( 0.000 0.000 -3.068) 3.068 3.562 ( 0.000 0.000 0.546) 0.546 3.581 ( 0.000 0.000 5.583) 5.583 3.593 ( 0.000 0.000 3.093) 3.093 3.631 ( 0.000 0.000 3.162) 3.162 3.728 ( 0.000 0.000 -0.589) 0.589 3.738 ( 0.000 0.000 -1.001) 1.001 3.821 ( 0.000 0.000 3.513) 3.513 3.924 ( 0.000 0.000 1.705) 1.705 4.035 ( 0.000 0.000 0.530) 0.530 4.242 ( 0.000 0.000 -0.201) 0.201 4.267 ( 0.000 0.000 -1.742) 1.742 4.412 ( 0.000 0.000 4.465) 4.465 4.447 ( 0.000 0.000 2.668) 2.668 4.685 ( 0.000 0.000 -0.595) 0.595 4.726 ( 0.000 0.000 -1.167) 1.167 4.804 ( 0.000 0.000 0.644) 0.644 5.046 ( 0.000 0.000 -0.377) 0.377 5.113 ( 0.000 0.000 0.261) 0.261 5.247 ( 0.000 0.000 -5.507) 5.507 5.408 ( 0.000 0.000 -0.856) 0.856 5.578 ( 0.000 0.000 -1.696) 1.696 5.699 ( 0.000 0.000 -0.840) 0.840 5.731 ( 0.000 0.000 -2.627) 2.627 5.859 ( 0.000 0.000 1.490) 1.490 5.913 ( 0.000 0.000 -0.787) 0.787 ======================= Grid point 26 (11/36) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 5.781 -9.758 12.438) 16.832 0.538 ( 9.209 -4.698 15.725) 18.819 0.855 ( 16.614 -8.020 22.393) 29.014 1.125 ( -7.760 6.593 0.761) 10.211 1.285 ( -13.545 1.900 1.725) 13.786 1.394 ( 8.911 2.273 -1.777) 9.367 1.462 ( -7.831 -7.353 1.271) 10.817 1.540 ( 3.554 -3.769 -3.659) 6.342 1.680 ( 0.531 -0.646 -2.135) 2.292 1.681 ( -0.699 -0.271 -3.011) 3.103 1.725 ( 9.946 -1.233 1.462) 10.128 1.979 ( -0.346 1.587 4.216) 4.518 2.005 ( -2.215 0.107 2.992) 3.725 2.075 ( -0.265 0.165 -3.873) 3.886 2.104 ( 5.250 0.587 6.069) 8.046 2.129 ( -2.690 1.016 -1.680) 3.331 2.137 ( -4.087 -0.010 -2.179) 4.631 2.264 ( -0.153 0.700 1.134) 1.342 2.302 ( 1.555 0.342 0.815) 1.788 2.336 ( 3.427 3.030 -2.094) 5.031 2.358 ( -2.206 0.113 -0.482) 2.261 2.381 ( -0.762 -0.698 -0.590) 1.190 2.397 ( 0.920 -0.124 -0.318) 0.981 2.508 ( -1.847 0.417 2.270) 2.956 2.551 ( 1.103 1.326 -1.514) 2.295 2.574 ( -0.377 0.326 1.113) 1.219 2.598 ( 2.753 -0.761 -1.059) 3.047 2.608 ( 1.181 0.574 -0.616) 1.451 2.668 ( -4.590 0.572 -0.990) 4.730 2.741 ( -2.710 0.447 2.470) 3.694 2.759 ( 1.394 1.578 -1.853) 2.804 2.810 ( -2.066 -1.146 -4.394) 4.989 2.843 ( -2.975 1.737 -1.416) 3.724 2.894 ( 0.828 -1.337 -0.576) 1.675 2.917 ( -0.998 1.512 0.867) 2.008 2.948 ( 1.167 -2.507 -1.926) 3.370 3.001 ( 0.481 -2.186 -2.038) 3.027 3.035 ( 0.354 1.486 -1.683) 2.273 3.098 ( 5.900 -2.083 -1.112) 6.355 3.155 ( -2.503 -0.465 3.606) 4.414 3.178 ( -2.045 -5.262 2.906) 6.350 3.254 ( -0.710 -4.209 0.643) 4.317 3.273 ( 1.301 0.334 0.496) 1.431 3.321 ( -0.294 1.452 -3.598) 3.891 3.398 ( -0.063 0.277 4.337) 4.347 3.415 ( -1.510 0.528 0.986) 1.879 3.496 ( -2.244 2.618 3.422) 4.858 3.505 ( -0.701 1.990 -3.291) 3.909 3.570 ( -0.794 0.850 5.435) 5.559 3.582 ( -1.452 -0.387 4.298) 4.553 3.650 ( 2.143 -0.367 3.302) 3.954 3.751 ( 2.304 0.182 -1.082) 2.552 3.767 ( 3.248 1.225 -1.476) 3.772 3.798 ( -1.950 0.376 2.883) 3.501 3.933 ( 0.739 -0.780 2.617) 2.829 4.073 ( 4.009 2.817 -1.306) 5.071 4.221 ( -1.121 0.115 -0.703) 1.328 4.269 ( -1.505 -1.630 -1.570) 2.718 4.408 ( -1.089 -0.751 4.594) 4.780 4.423 ( -0.759 1.278 3.713) 4.000 4.689 ( 0.541 -0.089 -0.443) 0.704 4.723 ( -0.434 -0.023 -0.770) 0.884 4.865 ( 6.854 0.741 -1.625) 7.083 5.037 ( -2.258 -1.087 -0.627) 2.583 5.125 ( 2.521 0.855 -0.179) 2.668 5.236 ( -2.570 -1.157 -4.953) 5.698 5.420 ( 1.494 -0.279 -1.071) 1.859 5.562 ( -1.753 1.041 -1.370) 2.456 5.669 ( -0.681 1.164 0.520) 1.445 5.722 ( -1.142 0.140 -2.484) 2.737 5.863 ( 0.020 -0.477 1.283) 1.369 5.906 ( -0.586 0.378 -0.599) 0.919 ======================= Grid point 27 (12/36) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 7.318 -10.564 7.817) 15.042 0.775 ( 14.125 -4.988 8.159) 17.057 0.914 ( -7.642 9.509 3.978) 12.832 1.041 ( -15.028 3.777 3.653) 15.920 1.199 ( 16.679 -5.446 13.740) 22.286 1.410 ( -11.174 -3.894 6.757) 13.627 1.510 ( 8.041 -0.766 -1.913) 8.300 1.604 ( -1.563 -0.523 -2.709) 3.171 1.660 ( -0.680 -0.434 -2.737) 2.853 1.681 ( -0.911 0.175 -2.817) 2.966 1.862 ( 6.459 -1.624 2.950) 7.284 1.950 ( -3.235 1.532 3.367) 4.915 1.989 ( 3.368 1.050 -0.138) 3.530 2.046 ( -4.950 -0.808 -3.771) 6.275 2.069 ( 0.634 1.288 -4.780) 4.991 2.092 ( -3.309 -0.480 -4.231) 5.393 2.192 ( 7.212 1.343 6.598) 9.866 2.266 ( -1.395 0.116 1.650) 2.164 2.306 ( -0.955 -0.355 4.194) 4.316 2.323 ( -1.651 -0.772 0.071) 1.824 2.339 ( 1.904 1.926 0.111) 2.711 2.363 ( -2.243 0.145 1.140) 2.521 2.416 ( 0.595 -1.212 0.520) 1.447 2.448 ( -0.813 3.242 3.746) 5.021 2.549 ( 0.600 0.964 -0.783) 1.380 2.579 ( -2.899 0.814 -0.621) 3.074 2.596 ( 0.630 -0.628 -1.259) 1.541 2.616 ( -0.926 -0.098 -0.928) 1.315 2.666 ( 3.707 -2.197 -1.216) 4.477 2.720 ( -1.137 -1.897 -0.548) 2.279 2.748 ( 0.473 2.460 -1.714) 3.035 2.757 ( -3.183 3.081 -1.046) 4.552 2.804 ( -0.409 -1.851 -0.942) 2.117 2.852 ( -1.237 4.048 -0.175) 4.237 2.967 ( 3.528 -2.479 -3.690) 5.675 2.995 ( 0.955 -2.790 -3.759) 4.777 3.027 ( 0.018 1.176 -4.290) 4.448 3.029 ( -1.931 -0.810 -3.037) 3.689 3.152 ( -0.403 -3.685 1.962) 4.194 3.202 ( -0.972 0.913 1.302) 1.864 3.210 ( 2.006 -5.126 1.324) 5.661 3.254 ( 1.448 -0.228 2.488) 2.887 3.285 ( -0.216 0.584 2.422) 2.500 3.318 ( 1.573 2.519 -2.640) 3.973 3.360 ( -0.620 3.907 3.687) 5.408 3.387 ( -4.608 -0.586 -2.750) 5.398 3.438 ( -2.060 -5.458 1.197) 5.955 3.487 ( 2.035 5.376 0.137) 5.750 3.559 ( 0.547 0.654 5.605) 5.670 3.567 ( -1.421 -0.517 5.298) 5.510 3.690 ( 2.727 -0.602 3.297) 4.321 3.742 ( -2.640 1.244 3.540) 4.588 3.781 ( 1.768 -0.088 -1.111) 2.090 3.796 ( 0.464 0.466 -2.293) 2.386 3.971 ( 3.638 -0.447 2.408) 4.385 4.039 ( -4.200 0.789 0.720) 4.333 4.233 ( 3.688 1.887 -1.782) 4.509 4.259 ( -3.052 -2.071 -1.495) 3.979 4.402 ( -0.287 -0.212 4.341) 4.356 4.407 ( -0.306 0.375 3.675) 3.707 4.701 ( 0.826 -0.153 -0.192) 0.861 4.714 ( -0.754 0.071 -0.264) 0.802 4.948 ( 6.237 1.448 -1.553) 6.589 5.006 ( -4.435 -1.573 -1.095) 4.831 5.161 ( 4.069 1.335 -1.619) 4.578 5.203 ( -4.020 -1.426 -3.320) 5.405 5.457 ( 2.474 -0.900 -1.217) 2.901 5.510 ( -2.916 1.335 -0.948) 3.344 5.671 ( 1.680 0.321 -0.829) 1.901 5.697 ( -1.934 0.074 -1.840) 2.670 5.872 ( 0.466 -0.606 0.712) 1.045 5.889 ( -0.780 0.604 -0.051) 0.988 ======================= Grid point 31 (13/36) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 12.739 -0.000 13.661) 18.679 0.704 ( 15.910 -0.000 10.427) 19.022 1.094 ( -14.327 0.000 1.915) 14.454 1.102 ( 21.529 -0.000 15.772) 26.688 1.132 ( 0.341 -0.000 0.275) 0.438 1.266 ( -10.449 0.000 6.091) 12.095 1.530 ( 6.560 -0.000 -2.719) 7.102 1.548 ( 2.808 -0.000 -6.526) 7.105 1.664 ( -1.516 0.000 -1.378) 2.049 1.672 ( -2.226 0.000 -0.388) 2.260 1.855 ( 7.865 -0.000 5.293) 9.480 1.960 ( -3.675 0.000 3.421) 5.021 2.006 ( 2.806 -0.000 0.107) 2.808 2.041 ( -3.475 0.000 -6.056) 6.982 2.079 ( -4.074 0.000 -3.286) 5.234 2.084 ( -2.282 0.000 -3.162) 3.900 2.217 ( 7.118 -0.000 7.012) 9.991 2.246 ( -1.578 0.000 1.666) 2.295 2.310 ( -2.282 0.000 4.231) 4.807 2.333 ( -1.057 0.000 -1.235) 1.625 2.337 ( -3.222 0.000 -0.324) 3.239 2.389 ( 0.640 -0.000 -3.031) 3.098 2.420 ( 1.259 -0.000 -0.649) 1.416 2.503 ( 0.322 -0.000 2.776) 2.795 2.547 ( -1.461 0.000 2.066) 2.531 2.574 ( -0.252 0.000 -2.034) 2.050 2.630 ( -0.861 0.000 0.552) 1.022 2.646 ( 2.212 -0.000 0.734) 2.330 2.658 ( 5.498 -0.000 -0.652) 5.537 2.709 ( -2.275 0.000 2.229) 3.185 2.756 ( -1.821 0.000 -1.944) 2.664 2.814 ( 1.413 -0.000 -4.952) 5.150 2.839 ( -2.029 0.000 0.272) 2.047 2.881 ( 0.231 -0.000 -0.110) 0.256 2.904 ( -0.415 0.000 -0.449) 0.612 2.932 ( 0.955 -0.000 -4.792) 4.886 3.018 ( 1.875 -0.000 -4.148) 4.553 3.047 ( -2.278 0.000 -0.131) 2.282 3.099 ( -2.899 0.000 2.308) 3.706 3.114 ( 2.367 -0.000 3.177) 3.962 3.165 ( -0.244 0.000 -1.717) 1.735 3.204 ( 0.135 -0.000 1.298) 1.305 3.286 ( 0.814 -0.000 -1.143) 1.403 3.323 ( 0.327 -0.000 -2.693) 2.713 3.382 ( -3.077 0.000 -2.225) 3.797 3.419 ( 0.046 -0.000 3.514) 3.515 3.449 ( -4.089 0.000 5.029) 6.482 3.533 ( -1.353 0.000 2.109) 2.506 3.554 ( 1.890 -0.000 2.679) 3.278 3.585 ( 0.817 -0.000 5.022) 5.088 3.682 ( 2.271 -0.000 2.861) 3.653 3.762 ( -3.203 0.000 4.069) 5.178 3.781 ( 1.597 -0.000 -0.976) 1.872 3.804 ( -0.040 0.000 -1.975) 1.976 3.968 ( 4.563 -0.000 2.137) 5.039 4.053 ( -5.313 0.000 0.897) 5.389 4.225 ( -3.059 0.000 -1.403) 3.366 4.265 ( 4.236 -0.000 -2.906) 5.137 4.382 ( -1.635 0.000 3.531) 3.891 4.432 ( 0.882 -0.000 4.214) 4.305 4.699 ( 0.795 -0.000 -0.178) 0.815 4.715 ( -0.678 0.000 -0.327) 0.753 4.971 ( 6.473 -0.000 -2.898) 7.092 4.984 ( -4.117 0.000 -0.541) 4.153 5.179 ( 4.004 -0.000 -1.677) 4.341 5.181 ( -3.905 0.000 -3.273) 5.095 5.443 ( 1.986 -0.000 -1.071) 2.256 5.529 ( -3.479 0.000 -0.769) 3.563 5.676 ( 1.024 -0.000 -0.692) 1.236 5.698 ( -2.173 0.000 -1.795) 2.818 5.864 ( 0.510 -0.000 0.774) 0.927 5.898 ( -0.789 0.000 -0.231) 0.822 ======================= Grid point 32 (14/36) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 14.193 -2.627 9.992) 17.555 0.886 ( -11.501 3.142 5.480) 13.122 0.953 ( 15.812 -2.288 6.703) 17.326 0.989 ( -4.373 12.310 4.860) 13.938 1.230 ( -4.746 -4.392 5.671) 8.601 1.423 ( 18.752 -1.220 9.228) 20.935 1.551 ( -7.049 1.865 -0.083) 7.292 1.589 ( 2.337 -0.680 -2.058) 3.187 1.636 ( -0.833 -1.931 -2.331) 3.140 1.660 ( 1.383 -1.015 -2.519) 3.048 1.905 ( -3.548 0.168 1.940) 4.048 1.935 ( 3.379 0.454 7.001) 7.787 1.973 ( -4.974 0.529 -3.907) 6.347 2.027 ( -3.826 -1.385 -3.725) 5.517 2.066 ( 5.609 0.454 -4.092) 6.958 2.088 ( 2.056 -0.450 -4.731) 5.178 2.185 ( -7.416 0.491 3.756) 8.327 2.251 ( -2.891 -0.862 0.861) 3.137 2.287 ( -1.431 -1.045 4.734) 5.055 2.322 ( -0.308 0.301 0.058) 0.435 2.332 ( 2.970 0.562 4.014) 5.025 2.376 ( 0.489 1.245 -0.105) 1.341 2.434 ( 1.888 0.657 0.010) 2.000 2.491 ( -1.037 1.757 3.805) 4.317 2.552 ( 0.383 -0.858 0.698) 1.171 2.561 ( 0.602 0.422 -0.264) 0.781 2.618 ( 1.523 2.701 -0.007) 3.101 2.648 ( 0.888 2.873 0.213) 3.015 2.691 ( -0.199 -0.879 -1.337) 1.612 2.728 ( 2.901 -0.265 -2.316) 3.722 2.757 ( 1.612 -0.435 0.505) 1.745 2.785 ( -0.631 3.650 -0.067) 3.705 2.808 ( 0.610 2.843 -3.126) 4.269 2.874 ( -1.148 3.813 -1.901) 4.413 2.938 ( 1.025 -5.805 -2.495) 6.401 2.962 ( -2.036 -2.562 -3.796) 5.012 3.015 ( 0.989 -0.469 -4.077) 4.221 3.048 ( 0.729 0.392 -4.165) 4.247 3.095 ( 0.618 -3.201 1.782) 3.715 3.140 ( -2.881 -3.048 0.084) 4.194 3.181 ( 1.532 -4.427 1.577) 4.943 3.249 ( -0.174 -5.982 0.666) 6.021 3.263 ( -2.278 1.412 0.175) 2.686 3.327 ( -3.531 1.075 -1.349) 3.930 3.350 ( -0.980 -0.367 -0.990) 1.441 3.387 ( -2.351 1.895 4.932) 5.783 3.408 ( 3.219 1.883 -1.398) 3.983 3.523 ( -0.711 -0.750 5.006) 5.111 3.571 ( 1.970 2.427 1.598) 3.511 3.597 ( 1.565 0.908 3.850) 4.254 3.706 ( -3.443 0.523 4.061) 5.350 3.719 ( 2.169 -0.560 3.217) 3.920 3.784 ( -2.038 0.110 -0.988) 2.267 3.788 ( -1.003 -0.191 -2.629) 2.820 3.990 ( -2.216 0.854 2.880) 3.732 4.026 ( 1.477 -0.365 1.397) 2.065 4.195 ( -0.862 -0.831 -0.689) 1.381 4.305 ( 2.474 1.287 -1.654) 3.242 4.367 ( -1.289 -1.169 2.989) 3.459 4.444 ( 1.665 1.222 4.297) 4.768 4.704 ( -0.729 0.082 -0.141) 0.747 4.711 ( 0.760 -0.145 -0.167) 0.792 4.920 ( -5.455 -0.655 -0.433) 5.512 5.045 ( 4.752 1.167 -2.258) 5.389 5.129 ( -4.062 -0.934 -1.535) 4.442 5.233 ( 3.937 0.739 -3.239) 5.152 5.475 ( -2.996 0.414 -1.070) 3.208 5.479 ( 1.969 -0.820 -1.058) 2.381 5.664 ( -2.450 -0.157 -1.042) 2.667 5.696 ( 1.520 -0.040 -1.913) 2.444 5.876 ( 0.768 -0.374 0.236) 0.886 5.886 ( -0.500 0.354 0.587) 0.849 ======================= Grid point 33 (15/36) ======================= q-point: (-0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -5.576 6.711 11.432) 14.381 0.761 ( -5.331 12.131 8.996) 16.016 0.997 ( 13.367 -2.696 5.518) 14.710 1.121 ( -5.346 9.984 8.544) 14.187 1.213 ( 14.265 -3.096 4.824) 15.373 1.381 ( -11.678 1.308 1.400) 11.834 1.548 ( -6.443 -1.820 2.875) 7.286 1.634 ( 9.801 4.131 2.062) 10.834 1.678 ( 2.190 -0.709 -5.257) 5.739 1.697 ( 1.684 0.604 -2.121) 2.774 1.823 ( -4.528 4.768 -3.372) 7.390 1.921 ( -1.159 -2.378 3.012) 4.008 1.977 ( 0.709 -1.330 4.384) 4.636 2.026 ( -0.224 -4.481 -4.015) 6.020 2.072 ( -6.708 -0.739 8.564) 10.904 2.114 ( 1.593 0.502 -6.373) 6.588 2.143 ( 3.805 0.114 -3.493) 5.166 2.211 ( -3.349 -1.798 0.178) 3.805 2.275 ( -1.781 -0.597 0.836) 2.056 2.324 ( -0.723 0.001 1.423) 1.596 2.354 ( 0.171 -2.740 3.968) 4.825 2.394 ( 2.751 2.410 1.518) 3.960 2.436 ( -1.116 2.782 2.530) 3.922 2.471 ( 3.528 0.472 1.202) 3.757 2.554 ( 1.698 1.959 0.055) 2.593 2.584 ( 0.544 -1.144 0.184) 1.280 2.611 ( 0.392 2.046 -1.385) 2.501 2.657 ( 2.465 0.231 -1.937) 3.143 2.685 ( -0.802 2.942 -2.339) 3.843 2.723 ( -0.336 0.085 -1.607) 1.644 2.760 ( 1.100 0.773 -2.237) 2.610 2.792 ( 1.377 -2.014 -0.214) 2.449 2.804 ( 0.917 -0.907 -0.871) 1.556 2.844 ( 2.124 1.360 -0.555) 2.582 2.898 ( -5.338 -1.358 -1.553) 5.723 3.018 ( 0.827 -1.420 -4.754) 5.029 3.032 ( 0.224 2.674 -4.613) 5.337 3.060 ( 1.968 -0.474 -3.762) 4.272 3.144 ( -2.110 -0.075 -0.512) 2.173 3.171 ( 0.461 -5.544 1.455) 5.750 3.212 ( -1.121 1.041 1.848) 2.399 3.242 ( -0.600 0.417 -1.059) 1.286 3.275 ( -1.267 -1.524 -0.975) 2.209 3.306 ( 0.307 -5.587 3.252) 6.472 3.315 ( -0.646 2.179 3.752) 4.387 3.376 ( -1.699 -5.890 2.735) 6.713 3.457 ( 3.580 0.143 -4.958) 6.117 3.528 ( 0.654 0.048 4.349) 4.398 3.550 ( 1.316 4.184 2.051) 4.842 3.601 ( 0.080 0.748 3.228) 3.314 3.663 ( -0.885 0.530 3.967) 4.099 3.741 ( -1.468 -0.069 -1.083) 1.826 3.753 ( -2.428 -0.025 -1.057) 2.648 3.782 ( 1.659 -0.844 0.959) 2.094 3.962 ( -0.332 1.207 3.564) 3.778 4.001 ( -6.009 -1.963 2.179) 6.686 4.225 ( 3.457 0.545 -0.182) 3.505 4.311 ( 0.889 1.362 -0.507) 1.704 4.378 ( 0.185 -1.770 2.670) 3.208 4.447 ( 1.230 1.781 4.549) 5.038 4.693 ( -0.540 0.182 -0.334) 0.660 4.722 ( 0.461 -0.143 -0.531) 0.718 4.848 ( -5.240 -0.509 -0.150) 5.266 5.078 ( 2.464 1.825 -1.573) 3.446 5.094 ( -2.544 -1.357 -0.006) 2.883 5.270 ( 2.764 1.231 -4.860) 5.725 5.429 ( -2.274 0.335 -1.158) 2.574 5.526 ( 1.835 -1.590 -1.254) 2.733 5.640 ( -1.463 -0.885 0.055) 1.711 5.716 ( 0.949 -0.256 -2.767) 2.936 5.877 ( 0.007 0.537 1.356) 1.459 5.892 ( 0.571 -0.607 -0.215) 0.861 ======================= Grid point 34 (16/36) ======================= q-point: (-0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -0.000 12.066 11.798) 16.876 0.572 ( -0.000 8.655 16.118) 18.295 0.885 ( -0.000 16.115 16.465) 23.039 1.207 ( 0.000 -2.020 1.269) 2.386 1.219 ( 0.000 -3.033 1.330) 3.312 1.408 ( 0.000 -2.176 4.086) 4.630 1.473 ( 0.000 -2.567 1.425) 2.936 1.654 ( -0.000 8.034 -1.453) 8.165 1.667 ( -0.000 5.406 -3.165) 6.264 1.694 ( -0.000 0.915 -4.672) 4.761 1.695 ( -0.000 2.977 -2.139) 3.666 1.973 ( 0.000 -2.837 4.700) 5.490 1.984 ( 0.000 -2.916 4.941) 5.738 2.032 ( 0.000 -0.387 7.325) 7.335 2.101 ( -0.000 0.880 -5.211) 5.284 2.122 ( 0.000 -5.342 -4.055) 6.707 2.179 ( 0.000 -0.438 -0.576) 0.723 2.206 ( 0.000 -2.640 -2.381) 3.555 2.272 ( 0.000 -1.902 0.250) 1.918 2.304 ( -0.000 1.509 2.568) 2.979 2.383 ( -0.000 0.602 1.495) 1.612 2.393 ( -0.000 1.533 1.189) 1.940 2.395 ( 0.000 -0.449 0.283) 0.531 2.505 ( 0.000 -1.752 3.715) 4.107 2.538 ( -0.000 1.523 -1.834) 2.384 2.589 ( -0.000 0.932 -0.757) 1.201 2.603 ( -0.000 4.362 -3.288) 5.462 2.605 ( -0.000 0.629 -0.012) 0.629 2.704 ( 0.000 -1.276 -3.951) 4.152 2.728 ( 0.000 -0.375 -0.764) 0.851 2.772 ( -0.000 0.547 3.322) 3.367 2.820 ( 0.000 -1.894 -2.544) 3.172 2.860 ( 0.000 -4.684 -5.583) 7.287 2.878 ( 0.000 -2.832 -2.092) 3.521 2.881 ( 0.000 -0.858 -0.420) 0.955 2.989 ( -0.000 3.845 -1.650) 4.184 3.027 ( -0.000 0.786 -4.441) 4.510 3.046 ( -0.000 5.460 2.942) 6.202 3.071 ( -0.000 1.826 -3.308) 3.779 3.188 ( -0.000 2.192 3.053) 3.759 3.242 ( 0.000 -0.545 1.393) 1.495 3.246 ( 0.000 -4.507 2.498) 5.153 3.271 ( -0.000 4.092 2.795) 4.956 3.289 ( 0.000 -2.854 -4.764) 5.554 3.396 ( 0.000 -4.737 3.272) 5.757 3.437 ( 0.000 -5.503 2.061) 5.876 3.467 ( -0.000 5.879 -2.131) 6.253 3.519 ( 0.000 -0.802 -3.520) 3.610 3.553 ( 0.000 -1.825 6.487) 6.739 3.592 ( 0.000 -0.026 3.395) 3.395 3.654 ( -0.000 1.491 3.027) 3.374 3.720 ( 0.000 -0.181 -2.598) 2.604 3.728 ( 0.000 -0.099 -0.485) 0.495 3.815 ( 0.000 -0.382 2.451) 2.480 3.949 ( -0.000 1.780 3.324) 3.770 3.961 ( 0.000 -3.902 4.193) 5.728 4.246 ( -0.000 0.586 -0.196) 0.618 4.301 ( -0.000 1.545 -0.677) 1.687 4.407 ( 0.000 -2.056 3.202) 3.805 4.435 ( -0.000 1.560 4.289) 4.564 4.687 ( -0.000 0.151 -0.548) 0.568 4.726 ( 0.000 -0.025 -0.931) 0.931 4.804 ( -0.000 0.037 0.541) 0.542 5.072 ( -0.000 1.894 -0.960) 2.123 5.092 ( 0.000 -1.413 0.612) 1.539 5.274 ( -0.000 1.589 -6.064) 6.269 5.409 ( -0.000 0.074 -0.807) 0.811 5.558 ( 0.000 -1.439 -1.678) 2.210 5.651 ( 0.000 -2.198 1.019) 2.423 5.727 ( 0.000 -0.331 -2.981) 2.999 5.871 ( -0.000 0.605 1.517) 1.633 5.904 ( 0.000 -0.617 -0.539) 0.819 ======================= Grid point 37 (17/36) ======================= q-point: ( 0.40 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -3.882 0.000 9.700) 10.448 0.936 ( -10.146 0.000 13.592) 16.962 0.978 ( 15.749 -0.000 8.861) 18.070 1.156 ( 13.788 -0.000 5.264) 14.759 1.250 ( 6.117 -0.000 -3.294) 6.947 1.416 ( -13.190 0.000 3.924) 13.762 1.506 ( -7.383 0.000 4.324) 8.556 1.659 ( 3.118 -0.000 -6.572) 7.274 1.679 ( 14.416 -0.000 3.155) 14.757 1.703 ( 3.505 -0.000 -2.292) 4.188 1.864 ( -1.349 0.000 0.894) 1.619 1.906 ( -4.689 0.000 -2.339) 5.240 1.960 ( -3.598 0.000 -3.405) 4.954 1.974 ( 1.530 -0.000 7.487) 7.641 2.071 ( -8.712 0.000 6.676) 10.976 2.113 ( 0.562 -0.000 -6.333) 6.358 2.149 ( 4.776 -0.000 -5.274) 7.115 2.189 ( -2.076 0.000 -0.384) 2.111 2.277 ( -0.006 0.000 6.563) 6.563 2.316 ( -2.455 0.000 -0.977) 2.642 2.319 ( -0.585 0.000 1.099) 1.245 2.432 ( 3.089 -0.000 1.834) 3.593 2.482 ( 4.487 -0.000 0.068) 4.487 2.483 ( -1.649 0.000 3.881) 4.217 2.543 ( 0.681 -0.000 2.264) 2.365 2.584 ( 1.993 -0.000 0.767) 2.136 2.656 ( -0.457 0.000 1.873) 1.928 2.671 ( -0.346 0.000 0.285) 0.449 2.692 ( 1.180 -0.000 -3.111) 3.327 2.711 ( -0.881 0.000 1.129) 1.432 2.788 ( -4.496 0.000 0.042) 4.497 2.823 ( -0.142 0.000 -5.905) 5.906 2.854 ( 4.765 -0.000 -1.661) 5.046 2.879 ( 0.508 -0.000 -1.887) 1.954 2.911 ( 1.768 -0.000 -2.735) 3.257 2.955 ( -0.312 0.000 -3.932) 3.944 2.970 ( -2.916 0.000 -1.454) 3.258 3.060 ( 0.816 -0.000 -5.092) 5.157 3.087 ( 1.196 -0.000 -1.141) 1.653 3.115 ( 2.231 -0.000 -0.653) 2.325 3.165 ( 1.201 -0.000 0.541) 1.318 3.220 ( 1.237 -0.000 -2.090) 2.429 3.230 ( -2.898 0.000 0.110) 2.900 3.287 ( -2.780 0.000 -1.302) 3.070 3.302 ( -4.567 0.000 0.932) 4.661 3.374 ( -1.226 0.000 5.799) 5.927 3.473 ( 3.343 -0.000 -4.149) 5.328 3.514 ( -0.008 0.000 6.806) 6.806 3.609 ( -1.174 0.000 3.224) 3.432 3.615 ( 1.897 -0.000 -0.598) 1.989 3.668 ( -1.069 0.000 4.340) 4.470 3.743 ( -0.745 0.000 0.371) 0.833 3.758 ( -2.268 0.000 -4.401) 4.951 3.766 ( 2.061 -0.000 2.612) 3.327 3.969 ( -6.589 0.000 2.808) 7.163 3.991 ( 0.648 -0.000 4.559) 4.605 4.237 ( 4.646 -0.000 -0.177) 4.650 4.339 ( 1.087 -0.000 -0.828) 1.367 4.340 ( -1.024 0.000 2.803) 2.984 4.474 ( 1.206 -0.000 4.451) 4.612 4.696 ( -0.474 0.000 -0.151) 0.497 4.719 ( 0.458 -0.000 -0.467) 0.654 4.842 ( -4.514 0.000 0.113) 4.516 5.073 ( -2.585 0.000 0.087) 2.587 5.106 ( 2.627 -0.000 -2.272) 3.473 5.286 ( 2.705 -0.000 -4.609) 5.344 5.434 ( -2.636 0.000 -1.058) 2.840 5.503 ( 1.783 -0.000 -1.264) 2.186 5.629 ( -2.013 0.000 -0.312) 2.037 5.712 ( 0.837 -0.000 -2.903) 3.021 5.883 ( 0.564 -0.000 0.001) 0.564 5.884 ( -0.060 0.000 1.399) 1.401 ======================= Grid point 38 (18/36) ======================= q-point: (-0.40 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -0.000 4.793 12.588) 13.469 0.798 ( -0.000 5.835 14.270) 15.417 1.192 ( -0.000 2.778 3.267) 4.289 1.201 ( -0.000 0.869 5.538) 5.605 1.240 ( -0.000 6.192 -0.482) 6.211 1.344 ( 0.000 -2.188 6.674) 7.023 1.406 ( 0.000 -1.561 4.315) 4.588 1.688 ( 0.000 -0.521 -6.308) 6.330 1.723 ( -0.000 1.018 -1.455) 1.776 1.800 ( -0.000 2.456 -2.812) 3.734 1.818 ( -0.000 3.560 -2.913) 4.600 1.905 ( 0.000 -1.959 3.720) 4.204 1.933 ( 0.000 -1.694 -1.075) 2.007 1.975 ( 0.000 -1.760 4.781) 5.095 2.008 ( 0.000 -1.633 9.235) 9.378 2.105 ( 0.000 -0.270 -5.138) 5.145 2.186 ( -0.000 0.573 -3.946) 3.987 2.188 ( 0.000 -0.352 -3.381) 3.400 2.264 ( -0.000 0.936 2.370) 2.548 2.315 ( 0.000 -0.160 1.652) 1.660 2.316 ( 0.000 -2.612 2.852) 3.867 2.446 ( -0.000 2.497 3.933) 4.658 2.448 ( -0.000 1.432 0.827) 1.654 2.535 ( -0.000 1.795 0.308) 1.821 2.560 ( 0.000 -2.589 1.643) 3.067 2.598 ( -0.000 1.241 1.762) 2.155 2.656 ( 0.000 -1.354 -0.465) 1.432 2.674 ( -0.000 3.851 -2.260) 4.465 2.680 ( 0.000 -0.733 -0.584) 0.937 2.716 ( 0.000 -0.050 -0.893) 0.895 2.727 ( 0.000 -2.923 0.407) 2.952 2.812 ( -0.000 0.583 -3.073) 3.128 2.836 ( -0.000 6.413 1.449) 6.575 2.840 ( -0.000 3.227 -4.905) 5.871 2.904 ( -0.000 1.308 -1.446) 1.950 2.990 ( 0.000 -5.062 -5.453) 7.440 3.048 ( 0.000 -5.853 -3.855) 7.008 3.057 ( -0.000 1.371 -4.781) 4.974 3.123 ( 0.000 -2.906 -1.465) 3.254 3.137 ( -0.000 0.350 -1.059) 1.116 3.203 ( 0.000 -4.115 1.724) 4.462 3.223 ( 0.000 -2.542 -1.084) 2.763 3.240 ( -0.000 1.361 2.712) 3.034 3.243 ( 0.000 -1.390 -4.340) 4.558 3.286 ( 0.000 -3.377 2.148) 4.003 3.355 ( -0.000 1.600 5.637) 5.860 3.492 ( -0.000 0.881 -4.830) 4.909 3.519 ( 0.000 -0.807 7.239) 7.284 3.592 ( 0.000 -0.013 3.995) 3.995 3.614 ( -0.000 2.733 -1.555) 3.144 3.671 ( 0.000 -0.288 2.897) 2.912 3.727 ( -0.000 0.050 -0.847) 0.848 3.734 ( -0.000 0.630 -4.393) 4.438 3.807 ( 0.000 -0.228 2.711) 2.720 3.902 ( 0.000 -0.813 5.347) 5.409 3.991 ( -0.000 1.183 4.689) 4.836 4.269 ( -0.000 1.009 -0.109) 1.015 4.325 ( -0.000 0.661 1.442) 1.587 4.360 ( 0.000 -1.645 0.781) 1.820 4.475 ( -0.000 1.179 4.631) 4.779 4.691 ( -0.000 0.169 -0.283) 0.329 4.723 ( 0.000 -0.154 -0.709) 0.725 4.805 ( -0.000 0.026 0.381) 0.382 5.060 ( 0.000 -0.899 0.772) 1.185 5.117 ( -0.000 1.257 -1.982) 2.347 5.304 ( -0.000 0.658 -5.654) 5.692 5.411 ( -0.000 0.076 -0.683) 0.688 5.524 ( 0.000 -1.002 -1.604) 1.891 5.617 ( 0.000 -0.648 0.357) 0.739 5.720 ( 0.000 -0.183 -3.248) 3.253 5.882 ( -0.000 0.293 1.682) 1.707 5.890 ( 0.000 -0.386 -0.119) 0.403 ======================= Grid point 50 (19/36) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.000 0.000 16.434) 16.434 0.835 ( 0.000 0.000 17.637) 17.637 1.230 ( 0.000 0.000 24.695) 24.695 1.256 ( 0.000 0.000 0.894) 0.894 1.297 ( 0.000 0.000 -0.512) 0.512 1.414 ( 0.000 0.000 -0.930) 0.930 1.424 ( 0.000 0.000 -1.083) 1.083 1.532 ( 0.000 0.000 -3.049) 3.049 1.562 ( 0.000 0.000 -8.319) 8.319 1.587 ( 0.000 0.000 2.739) 2.739 1.605 ( 0.000 0.000 -1.796) 1.796 1.951 ( 0.000 0.000 -7.917) 7.917 2.048 ( 0.000 0.000 -3.947) 3.947 2.124 ( 0.000 0.000 4.564) 4.564 2.135 ( 0.000 0.000 -5.556) 5.556 2.146 ( 0.000 0.000 6.664) 6.664 2.210 ( 0.000 0.000 1.766) 1.766 2.267 ( 0.000 0.000 5.246) 5.246 2.325 ( 0.000 0.000 3.761) 3.761 2.333 ( 0.000 0.000 0.360) 0.360 2.342 ( 0.000 0.000 -1.575) 1.575 2.353 ( 0.000 0.000 0.515) 0.515 2.365 ( 0.000 0.000 -0.919) 0.919 2.477 ( 0.000 0.000 -3.010) 3.010 2.541 ( 0.000 0.000 -3.123) 3.123 2.556 ( 0.000 0.000 0.029) 0.029 2.586 ( 0.000 0.000 1.675) 1.675 2.632 ( 0.000 0.000 -2.132) 2.132 2.664 ( 0.000 0.000 -0.683) 0.683 2.709 ( 0.000 0.000 -1.912) 1.912 2.739 ( 0.000 0.000 -1.806) 1.806 2.851 ( 0.000 0.000 2.983) 2.983 2.858 ( 0.000 0.000 1.236) 1.236 2.860 ( 0.000 0.000 -1.775) 1.775 2.892 ( 0.000 0.000 -5.121) 5.121 2.952 ( 0.000 0.000 3.819) 3.819 2.996 ( 0.000 0.000 -1.749) 1.749 2.998 ( 0.000 0.000 -1.317) 1.317 3.085 ( 0.000 0.000 1.334) 1.334 3.088 ( 0.000 0.000 -1.032) 1.032 3.210 ( 0.000 0.000 -4.095) 4.095 3.306 ( 0.000 0.000 5.853) 5.853 3.310 ( 0.000 0.000 4.509) 4.509 3.351 ( 0.000 0.000 -8.207) 8.207 3.373 ( 0.000 0.000 5.274) 5.274 3.476 ( 0.000 0.000 1.799) 1.799 3.519 ( 0.000 0.000 4.919) 4.919 3.608 ( 0.000 0.000 1.863) 1.863 3.657 ( 0.000 0.000 1.529) 1.529 3.683 ( 0.000 0.000 4.904) 4.904 3.730 ( 0.000 0.000 6.125) 6.125 3.746 ( 0.000 0.000 2.415) 2.415 3.747 ( 0.000 0.000 1.713) 1.713 3.907 ( 0.000 0.000 4.436) 4.436 3.937 ( 0.000 0.000 -0.198) 0.198 4.033 ( 0.000 0.000 -1.042) 1.042 4.239 ( 0.000 0.000 -0.102) 0.102 4.244 ( 0.000 0.000 -0.561) 0.561 4.501 ( 0.000 0.000 3.856) 3.856 4.506 ( 0.000 0.000 2.668) 2.668 4.667 ( 0.000 0.000 -1.055) 1.055 4.692 ( 0.000 0.000 -2.043) 2.043 4.829 ( 0.000 0.000 1.918) 1.918 5.024 ( 0.000 0.000 -1.997) 1.997 5.108 ( 0.000 0.000 -0.979) 0.979 5.118 ( 0.000 0.000 -5.907) 5.907 5.393 ( 0.000 0.000 -0.333) 0.333 5.528 ( 0.000 0.000 -3.152) 3.152 5.674 ( 0.000 0.000 -1.453) 1.453 5.676 ( 0.000 0.000 -2.383) 2.383 5.884 ( 0.000 0.000 0.834) 0.834 5.897 ( 0.000 0.000 -0.610) 0.610 ======================= Grid point 51 (20/36) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 5.222 -3.968 14.745) 16.138 0.881 ( 3.774 -2.875 16.401) 17.073 1.166 ( -6.143 2.653 3.260) 7.443 1.317 ( 8.582 -2.279 20.061) 21.938 1.343 ( -10.324 0.337 3.886) 11.037 1.375 ( 6.094 -0.544 0.387) 6.130 1.462 ( -0.006 -4.695 -4.040) 6.193 1.476 ( -2.639 -6.582 -0.270) 7.097 1.565 ( 0.626 0.654 -7.459) 7.513 1.620 ( 2.167 -1.423 -3.740) 4.551 1.749 ( 11.694 0.072 1.252) 11.761 1.947 ( -0.473 0.192 -7.625) 7.642 2.029 ( -3.754 2.584 -4.043) 6.093 2.037 ( -2.613 1.828 -2.399) 3.991 2.106 ( -3.114 1.843 4.979) 6.154 2.115 ( -4.298 -1.134 3.105) 5.422 2.254 ( 4.530 0.478 0.648) 4.601 2.284 ( 1.939 2.257 3.619) 4.685 2.316 ( -2.310 -2.416 -0.676) 3.411 2.330 ( 2.008 0.352 3.424) 3.985 2.367 ( 1.699 -0.272 1.223) 2.111 2.368 ( -0.453 -1.371 0.061) 1.445 2.392 ( 2.350 -1.645 0.057) 2.869 2.494 ( 1.192 -1.108 -2.052) 2.619 2.547 ( -0.248 0.282 -1.099) 1.162 2.570 ( 0.372 0.871 0.013) 0.948 2.579 ( 2.132 -0.711 -0.085) 2.249 2.609 ( -0.093 2.754 -1.065) 2.954 2.665 ( -0.249 1.112 0.779) 1.380 2.709 ( 0.285 0.217 -2.421) 2.448 2.741 ( -0.338 -0.785 -1.562) 1.781 2.775 ( -2.808 3.183 -1.619) 4.542 2.822 ( -3.470 0.576 0.856) 3.620 2.874 ( -0.693 2.202 -3.039) 3.817 2.912 ( -0.981 -0.597 -0.052) 1.150 2.929 ( -1.075 -0.204 -0.041) 1.095 2.960 ( 0.456 1.904 -0.501) 2.021 3.022 ( -0.426 0.617 -0.515) 0.910 3.087 ( 3.897 -4.094 0.961) 5.734 3.196 ( -0.174 -1.232 -2.474) 2.769 3.212 ( 0.766 -6.883 -0.580) 6.950 3.268 ( -1.771 1.652 2.288) 3.332 3.295 ( -3.584 -1.293 2.503) 4.559 3.337 ( -1.079 -0.285 -0.654) 1.293 3.357 ( -1.172 0.555 1.154) 1.736 3.486 ( 0.211 2.388 1.576) 2.869 3.492 ( 0.435 2.382 3.074) 3.913 3.561 ( -2.347 3.729 1.929) 4.810 3.672 ( 1.544 0.290 3.021) 3.405 3.685 ( 0.162 -0.463 5.276) 5.299 3.739 ( 0.697 -0.852 5.186) 5.301 3.755 ( 2.048 1.435 1.983) 3.191 3.757 ( 2.002 0.854 1.163) 2.468 3.871 ( -2.341 1.492 3.427) 4.410 3.963 ( 0.863 -1.822 0.576) 2.097 4.052 ( 2.596 1.404 -1.321) 3.234 4.215 ( -2.338 -0.271 0.059) 2.355 4.244 ( -1.902 -1.910 -0.817) 2.817 4.492 ( -0.567 0.439 3.308) 3.385 4.499 ( -0.901 -0.057 3.443) 3.559 4.677 ( 1.073 -0.134 -0.767) 1.326 4.699 ( 0.509 -0.276 -1.504) 1.611 4.860 ( 4.089 0.154 0.882) 4.186 5.010 ( -2.297 -0.521 -2.193) 3.218 5.111 ( 0.951 0.587 -1.334) 1.740 5.124 ( -0.218 -0.922 -4.997) 5.086 5.400 ( 0.978 -0.159 -0.609) 1.163 5.515 ( -1.207 0.804 -3.018) 3.349 5.660 ( -0.759 0.841 -1.070) 1.558 5.670 ( -0.586 0.283 -2.298) 2.388 5.884 ( -0.295 -0.367 0.713) 0.855 5.894 ( -0.248 0.113 -0.413) 0.495 ======================= Grid point 52 (21/36) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 6.633 -4.384 11.310) 13.825 1.003 ( 7.713 -2.971 12.829) 15.261 1.034 ( -6.479 3.999 7.322) 10.563 1.166 ( -10.751 1.793 8.100) 13.580 1.464 ( 6.690 -0.570 3.971) 7.801 1.489 ( 2.489 -2.820 1.506) 4.052 1.517 ( 2.441 -2.945 0.840) 3.916 1.533 ( -1.316 -4.643 0.666) 4.872 1.570 ( 1.324 -0.641 -4.147) 4.401 1.637 ( -1.953 1.196 -0.647) 2.380 1.898 ( 8.988 0.609 0.904) 9.054 1.929 ( -0.786 0.632 -6.802) 6.877 1.943 ( -1.635 1.207 -6.980) 7.270 1.996 ( -4.056 0.083 -2.466) 4.748 2.048 ( -0.728 1.326 3.784) 4.075 2.064 ( -3.728 -0.272 4.205) 5.626 2.284 ( 1.912 1.325 0.988) 2.528 2.293 ( -0.107 -0.852 -0.857) 1.213 2.330 ( 1.152 -0.766 1.575) 2.096 2.345 ( 0.475 0.464 2.608) 2.691 2.380 ( -0.734 -1.861 1.574) 2.545 2.393 ( 0.785 0.753 3.336) 3.509 2.447 ( 2.005 -3.183 1.734) 4.142 2.513 ( -1.211 0.827 0.205) 1.480 2.533 ( 0.155 0.482 0.102) 0.516 2.560 ( 0.175 1.398 -1.626) 2.151 2.592 ( -1.298 1.609 1.219) 2.400 2.593 ( 0.280 0.906 -0.472) 1.059 2.651 ( 3.511 -0.274 0.754) 3.602 2.698 ( -1.019 0.754 -1.613) 2.052 2.719 ( -0.787 0.934 -1.586) 2.002 2.739 ( -3.015 0.553 -0.482) 3.103 2.777 ( -0.117 -1.647 -1.168) 2.023 2.824 ( -0.686 3.692 -3.116) 4.880 2.916 ( 0.736 -1.426 -1.037) 1.911 2.936 ( -0.215 -1.153 -2.915) 3.142 2.949 ( 0.466 0.883 -0.499) 1.116 2.984 ( -2.449 1.230 -0.992) 2.915 3.190 ( 1.562 -0.832 -2.197) 2.821 3.217 ( 2.962 -2.304 2.229) 4.365 3.232 ( -1.500 -0.737 -2.303) 2.846 3.264 ( -1.515 -1.900 1.654) 2.940 3.288 ( -1.509 -2.110 0.036) 2.595 3.331 ( -0.422 2.216 1.725) 2.840 3.348 ( -0.115 -3.563 1.585) 3.902 3.428 ( -1.544 5.753 0.616) 5.989 3.462 ( -1.444 -2.895 1.625) 3.620 3.504 ( 1.205 4.942 0.954) 5.176 3.683 ( 0.600 0.044 5.872) 5.903 3.691 ( -0.237 0.068 6.164) 6.169 3.759 ( 1.747 -0.056 1.629) 2.390 3.773 ( 0.674 0.191 0.567) 0.901 3.779 ( 2.119 0.123 2.218) 3.070 3.817 ( -2.375 1.399 3.344) 4.334 3.998 ( 2.011 -0.709 0.288) 2.152 4.041 ( -2.368 0.551 -0.765) 2.548 4.210 ( 2.110 0.855 -0.537) 2.339 4.233 ( -2.987 -1.919 -1.002) 3.689 4.482 ( 0.501 0.854 3.318) 3.463 4.486 ( -1.296 -0.673 3.494) 3.786 4.695 ( 1.013 -0.205 -0.383) 1.102 4.705 ( -0.147 -0.052 -0.642) 0.660 4.923 ( 4.657 0.490 -0.732) 4.739 4.975 ( -3.587 -0.716 -1.849) 4.099 5.120 ( 1.597 1.052 -2.191) 2.908 5.127 ( -1.269 -1.254 -3.504) 3.932 5.428 ( 2.115 -0.711 -1.369) 2.618 5.474 ( -2.462 1.179 -2.286) 3.560 5.648 ( 0.351 0.426 -1.295) 1.408 5.656 ( -0.856 0.124 -1.935) 2.120 5.885 ( -0.205 -0.410 0.438) 0.634 5.889 ( -0.138 0.273 0.011) 0.306 ======================= Grid point 56 (22/36) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 10.393 -0.000 14.772) 18.061 0.960 ( 9.352 -0.000 13.435) 16.369 1.144 ( -1.314 0.000 2.005) 2.397 1.192 ( -9.734 0.000 7.165) 12.086 1.377 ( -4.161 0.000 4.231) 5.934 1.433 ( 0.958 -0.000 -4.878) 4.971 1.449 ( 8.996 -0.000 6.372) 11.024 1.479 ( 9.399 -0.000 7.069) 11.760 1.593 ( 1.909 -0.000 -5.889) 6.191 1.648 ( 1.993 -0.000 -2.165) 2.942 1.903 ( 9.092 -0.000 0.497) 9.106 1.927 ( -2.839 0.000 -6.331) 6.939 1.985 ( -4.402 0.000 -4.831) 6.536 1.993 ( -4.152 0.000 -2.697) 4.951 2.051 ( -3.471 0.000 4.128) 5.394 2.077 ( -1.679 0.000 4.155) 4.481 2.264 ( -1.579 0.000 -0.238) 1.597 2.288 ( -2.476 0.000 -0.175) 2.482 2.323 ( 1.810 -0.000 -1.295) 2.225 2.331 ( 0.940 -0.000 2.695) 2.854 2.384 ( 1.063 -0.000 1.126) 1.548 2.404 ( 3.918 -0.000 4.356) 5.859 2.415 ( 1.737 -0.000 0.758) 1.895 2.511 ( 1.341 -0.000 -2.199) 2.576 2.557 ( 1.060 -0.000 -0.213) 1.081 2.584 ( 0.317 -0.000 3.289) 3.305 2.615 ( 2.811 -0.000 -2.407) 3.700 2.630 ( -0.036 0.000 -0.589) 0.590 2.671 ( 1.031 -0.000 -0.225) 1.055 2.713 ( 0.247 -0.000 -3.795) 3.803 2.740 ( 1.435 -0.000 0.383) 1.485 2.757 ( -3.957 0.000 0.717) 4.022 2.804 ( -1.404 0.000 -1.167) 1.826 2.837 ( -1.730 0.000 -3.309) 3.734 2.890 ( 0.465 -0.000 0.162) 0.492 2.948 ( -2.797 0.000 1.212) 3.048 2.953 ( 0.818 -0.000 -0.638) 1.037 3.011 ( -2.687 0.000 -2.020) 3.362 3.122 ( 2.237 -0.000 -1.142) 2.512 3.156 ( 2.232 -0.000 -0.459) 2.279 3.179 ( -2.889 0.000 3.084) 4.226 3.228 ( -4.001 0.000 0.705) 4.062 3.239 ( -1.435 0.000 -0.562) 1.542 3.310 ( -1.679 0.000 -3.117) 3.541 3.331 ( -2.731 0.000 2.317) 3.581 3.494 ( -1.753 0.000 3.111) 3.571 3.507 ( -1.741 0.000 0.556) 1.828 3.560 ( 0.340 -0.000 1.757) 1.789 3.684 ( 0.414 -0.000 7.111) 7.123 3.692 ( 0.854 -0.000 4.559) 4.638 3.751 ( 1.386 -0.000 3.491) 3.756 3.778 ( 0.339 -0.000 1.369) 1.411 3.792 ( 0.619 -0.000 0.880) 1.076 3.844 ( -2.736 0.000 3.463) 4.414 3.990 ( 3.796 -0.000 0.071) 3.796 4.056 ( -2.493 0.000 -0.881) 2.644 4.200 ( -2.390 0.000 -0.895) 2.552 4.222 ( 3.251 -0.000 -1.469) 3.568 4.461 ( -2.169 0.000 3.826) 4.398 4.510 ( 0.950 -0.000 3.044) 3.188 4.692 ( 1.084 -0.000 -0.440) 1.170 4.704 ( 0.222 -0.000 -0.744) 0.776 4.930 ( 4.942 -0.000 -1.157) 5.076 4.965 ( -3.399 0.000 -1.364) 3.663 5.109 ( -1.139 0.000 -3.215) 3.410 5.134 ( 1.677 -0.000 -2.532) 3.037 5.418 ( 1.620 -0.000 -1.109) 1.964 5.491 ( -2.766 0.000 -2.594) 3.792 5.654 ( -0.387 0.000 -1.305) 1.361 5.658 ( -1.275 0.000 -1.897) 2.285 5.879 ( -0.069 0.000 0.614) 0.618 5.893 ( 0.013 -0.000 -0.215) 0.215 ======================= Grid point 57 (23/36) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 10.670 1.017 11.966) 16.065 1.072 ( -4.991 2.708 10.671) 12.088 1.074 ( -0.071 8.171 5.461) 9.829 1.127 ( 12.255 -1.008 9.554) 15.571 1.373 ( -4.810 -7.572 6.816) 11.266 1.468 ( 1.607 -1.519 -5.797) 6.204 1.550 ( 5.191 -0.537 -2.513) 5.792 1.604 ( 0.288 1.641 -1.218) 2.064 1.628 ( 1.666 1.311 3.353) 3.967 1.639 ( 5.097 1.049 3.980) 6.552 1.868 ( -6.173 -0.874 -3.160) 6.989 1.920 ( -5.226 0.110 -3.734) 6.424 1.944 ( -0.111 0.184 -7.722) 7.725 1.997 ( 3.175 0.222 -1.976) 3.747 2.017 ( -1.734 -0.959 3.040) 3.629 2.080 ( 3.362 0.891 5.254) 6.300 2.232 ( -3.432 -0.866 0.019) 3.539 2.268 ( -2.843 -2.982 0.801) 4.197 2.329 ( -0.307 0.629 0.941) 1.173 2.360 ( 1.148 -0.647 3.945) 4.159 2.395 ( 1.808 0.645 0.731) 2.054 2.422 ( 1.285 1.810 3.838) 4.434 2.456 ( 2.485 -1.145 2.209) 3.517 2.517 ( -0.130 0.794 -1.665) 1.849 2.568 ( 1.415 1.698 0.573) 2.283 2.588 ( 0.557 0.750 2.906) 3.052 2.607 ( 1.585 3.212 -0.914) 3.696 2.642 ( -0.080 4.418 -0.913) 4.512 2.674 ( 0.414 -1.675 -0.287) 1.749 2.697 ( -1.499 0.361 -0.842) 1.756 2.707 ( 0.026 1.861 -2.399) 3.037 2.752 ( 0.045 3.215 -3.259) 4.578 2.783 ( 2.872 0.153 0.090) 2.878 2.862 ( -0.277 -3.890 -3.684) 5.364 2.871 ( -1.197 3.812 -0.689) 4.054 2.920 ( -1.406 -1.325 -0.033) 1.932 2.951 ( -0.116 -0.093 -1.016) 1.027 2.981 ( 0.059 0.409 -1.977) 2.019 3.146 ( -2.061 -5.308 2.772) 6.333 3.161 ( -2.103 -3.389 2.090) 4.503 3.187 ( -3.248 -1.478 -2.400) 4.300 3.231 ( 0.128 -6.544 -0.135) 6.547 3.252 ( 1.833 -1.091 -4.648) 5.115 3.288 ( -2.624 -0.261 1.177) 2.888 3.313 ( -0.736 -3.899 -0.591) 4.012 3.442 ( -1.744 3.029 1.913) 3.985 3.458 ( -2.337 2.522 1.497) 3.750 3.564 ( 1.185 1.950 0.787) 2.414 3.685 ( -0.414 0.304 6.691) 6.711 3.699 ( 0.382 0.397 5.669) 5.696 3.753 ( -3.297 -0.170 -0.438) 3.330 3.768 ( -0.595 -0.174 0.685) 0.923 3.796 ( 1.327 -0.122 2.937) 3.225 3.800 ( -2.106 0.730 4.202) 4.757 4.022 ( -0.134 1.250 0.238) 1.280 4.042 ( 1.422 0.018 -0.005) 1.422 4.187 ( 0.567 -0.683 0.091) 0.892 4.270 ( 3.545 0.852 -1.817) 4.074 4.440 ( -1.628 -1.216 3.800) 4.310 4.524 ( 1.802 1.053 2.978) 3.636 4.701 ( -0.528 0.197 -0.249) 0.616 4.705 ( 0.375 -0.095 -0.430) 0.578 4.912 ( -4.220 -0.291 -0.179) 4.234 4.992 ( 3.905 0.486 -2.730) 4.789 5.094 ( -1.443 -0.766 -1.628) 2.306 5.154 ( 1.452 0.674 -3.946) 4.259 5.444 ( -2.493 0.394 -1.718) 3.053 5.448 ( 1.495 -0.638 -1.771) 2.404 5.639 ( -1.349 -0.234 -1.314) 1.898 5.653 ( 0.183 -0.080 -2.003) 2.012 5.882 ( 0.279 -0.177 0.359) 0.488 5.895 ( 0.465 0.262 0.246) 0.588 ======================= Grid point 58 (24/36) ======================= q-point: (-0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -1.242 10.318 8.487) 13.417 0.986 ( -1.131 4.661 14.716) 15.478 1.152 ( 10.543 1.798 8.778) 13.836 1.320 ( 11.140 -1.212 6.368) 12.889 1.356 ( -4.396 -1.194 10.813) 11.734 1.437 ( -7.308 3.249 2.936) 8.520 1.542 ( 0.631 0.487 -5.002) 5.065 1.581 ( 0.133 2.870 -2.009) 3.506 1.644 ( 1.490 2.578 -2.131) 3.662 1.673 ( 1.538 3.922 -0.534) 4.246 1.758 ( -8.875 0.980 -1.083) 8.995 1.899 ( 0.330 -4.426 -5.119) 6.776 1.949 ( 0.058 -0.378 -7.506) 7.515 2.022 ( 0.791 -0.421 -4.195) 4.290 2.034 ( 0.882 -3.254 3.614) 4.942 2.128 ( 3.496 0.237 4.299) 5.546 2.204 ( -3.405 -2.471 0.933) 4.310 2.256 ( -2.514 -1.346 5.245) 5.970 2.308 ( -1.315 0.272 2.652) 2.973 2.363 ( -0.090 0.596 2.623) 2.692 2.402 ( 0.029 0.787 1.362) 1.573 2.419 ( 1.400 3.294 1.223) 3.782 2.473 ( -1.369 4.023 0.051) 4.249 2.525 ( 3.201 -1.895 3.148) 4.873 2.551 ( 0.665 2.859 -0.040) 2.935 2.581 ( 1.446 2.361 -1.163) 3.003 2.602 ( 0.804 0.470 0.200) 0.953 2.615 ( 1.010 1.812 -0.499) 2.134 2.621 ( -2.183 3.343 -2.250) 4.583 2.689 ( -0.015 -1.418 -1.411) 2.000 2.729 ( 1.036 -0.503 -1.312) 1.746 2.760 ( 1.529 -3.414 -2.667) 4.594 2.794 ( -0.046 2.797 -1.134) 3.019 2.840 ( 2.557 0.865 -0.419) 2.732 2.880 ( -3.197 -0.805 0.138) 3.299 2.907 ( -0.640 -2.675 -3.908) 4.779 2.977 ( 1.306 0.932 -1.618) 2.279 2.996 ( 1.466 -1.868 -1.175) 2.650 3.157 ( -1.789 -1.144 -4.174) 4.683 3.177 ( -1.287 -2.819 2.812) 4.184 3.222 ( -1.257 -6.745 1.909) 7.122 3.246 ( -1.033 -0.049 0.950) 1.405 3.274 ( -0.850 -2.356 -0.847) 2.644 3.348 ( 0.509 -5.890 0.587) 5.941 3.353 ( 1.099 -2.652 -0.923) 3.015 3.393 ( -0.904 3.668 1.432) 4.040 3.425 ( 0.156 -4.551 0.849) 4.632 3.537 ( 0.934 5.000 -0.249) 5.092 3.663 ( -1.807 -0.152 4.211) 4.585 3.695 ( -0.693 0.218 4.560) 4.618 3.708 ( -3.070 -0.685 0.183) 3.151 3.751 ( -1.008 -0.160 1.958) 2.208 3.763 ( -0.790 0.801 4.875) 5.003 3.846 ( 3.265 -0.600 3.577) 4.880 3.999 ( -1.385 0.514 0.364) 1.522 4.033 ( -1.587 0.657 0.692) 1.852 4.227 ( 3.702 0.595 0.482) 3.781 4.296 ( 2.215 1.754 -0.816) 2.941 4.446 ( -0.538 -2.151 3.523) 4.163 4.532 ( 1.473 1.587 3.137) 3.812 4.684 ( -0.953 0.452 -0.479) 1.158 4.706 ( -0.208 0.127 -1.008) 1.037 4.855 ( -3.763 -0.225 1.026) 3.907 5.029 ( 2.431 0.875 -3.179) 4.097 5.088 ( -0.866 -1.058 -0.631) 1.506 5.155 ( 0.345 1.257 -5.433) 5.588 5.407 ( -1.497 0.304 -0.809) 1.729 5.485 ( 1.240 -1.340 -2.517) 3.109 5.632 ( -0.440 -1.060 -0.761) 1.377 5.660 ( 0.228 -0.441 -2.477) 2.527 5.889 ( 0.286 -0.160 0.051) 0.331 5.898 ( 0.518 0.489 0.564) 0.909 ======================= Grid point 59 (25/36) ======================= q-point: (-0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -0.000 9.007 11.985) 14.992 0.914 ( -0.000 5.613 16.134) 17.082 1.269 ( -0.000 0.531 7.142) 7.162 1.269 ( -0.000 2.209 4.581) 5.086 1.289 ( -0.000 3.348 15.667) 16.021 1.476 ( -0.000 1.278 1.442) 1.927 1.505 ( -0.000 1.986 -0.058) 1.987 1.566 ( -0.000 0.321 -6.342) 6.351 1.597 ( -0.000 5.218 -3.526) 6.297 1.622 ( -0.000 4.580 -0.870) 4.662 1.632 ( -0.000 2.567 -3.119) 4.040 1.947 ( 0.000 -0.232 -7.778) 7.781 2.000 ( 0.000 -7.155 -3.266) 7.865 2.037 ( 0.000 -0.842 -4.472) 4.550 2.095 ( 0.000 -3.970 5.071) 6.440 2.177 ( 0.000 -0.216 1.896) 1.908 2.181 ( 0.000 -1.698 0.611) 1.804 2.241 ( 0.000 -0.420 8.541) 8.552 2.301 ( 0.000 -1.026 2.804) 2.986 2.354 ( -0.000 0.471 1.590) 1.658 2.385 ( -0.000 3.038 0.114) 3.040 2.389 ( -0.000 1.270 -0.455) 1.350 2.408 ( -0.000 4.715 -0.085) 4.716 2.509 ( -0.000 2.984 -0.613) 3.046 2.555 ( -0.000 0.726 -0.437) 0.847 2.569 ( -0.000 1.923 -0.994) 2.164 2.576 ( 0.000 -2.084 -0.244) 2.098 2.593 ( -0.000 2.622 -0.804) 2.743 2.643 ( 0.000 -2.828 0.035) 2.829 2.699 ( 0.000 -0.768 -1.973) 2.118 2.760 ( -0.000 1.873 -2.549) 3.164 2.777 ( 0.000 -1.495 -3.821) 4.103 2.823 ( 0.000 -5.354 -2.513) 5.914 2.845 ( 0.000 -0.330 2.910) 2.929 2.898 ( 0.000 -2.808 2.763) 3.939 2.913 ( 0.000 -0.940 -5.821) 5.896 2.989 ( -0.000 1.134 1.702) 2.045 3.008 ( 0.000 -0.019 -2.696) 2.696 3.132 ( -0.000 6.180 4.352) 7.559 3.175 ( 0.000 -2.426 -4.531) 5.139 3.238 ( 0.000 -3.403 0.138) 3.406 3.285 ( -0.000 1.216 1.286) 1.770 3.312 ( 0.000 -3.977 3.524) 5.314 3.347 ( -0.000 2.257 3.661) 4.301 3.356 ( 0.000 -0.163 -4.194) 4.197 3.442 ( 0.000 -4.828 0.922) 4.915 3.486 ( -0.000 2.702 1.163) 2.942 3.513 ( 0.000 -7.000 0.895) 7.057 3.652 ( 0.000 -0.436 2.291) 2.332 3.686 ( 0.000 -0.005 3.829) 3.829 3.698 ( 0.000 -2.114 1.752) 2.746 3.746 ( 0.000 -0.067 2.559) 2.560 3.750 ( -0.000 1.024 5.778) 5.868 3.881 ( 0.000 -0.464 3.738) 3.766 3.994 ( -0.000 2.773 1.174) 3.011 3.995 ( 0.000 -2.134 -0.212) 2.144 4.247 ( -0.000 0.882 0.416) 0.975 4.288 ( -0.000 2.322 -0.448) 2.364 4.471 ( 0.000 -2.258 3.076) 3.816 4.524 ( -0.000 1.512 3.479) 3.793 4.671 ( -0.000 0.351 -0.929) 0.993 4.700 ( -0.000 0.406 -1.617) 1.667 4.827 ( 0.000 -0.125 1.821) 1.826 5.037 ( -0.000 0.897 -2.666) 2.812 5.094 ( 0.000 -0.966 -0.575) 1.124 5.139 ( -0.000 1.413 -6.130) 6.291 5.394 ( -0.000 0.107 -0.385) 0.400 5.510 ( 0.000 -1.271 -2.934) 3.198 5.649 ( 0.000 -1.644 -0.848) 1.850 5.668 ( 0.000 -0.566 -2.521) 2.584 5.891 ( -0.000 0.193 0.205) 0.282 5.897 ( -0.000 0.253 0.195) 0.320 ======================= Grid point 62 (26/36) ======================= q-point: ( 0.40 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 0.487 -0.000 13.880) 13.888 1.186 ( 2.523 -0.000 0.344) 2.547 1.188 ( 11.128 -0.000 10.456) 15.270 1.216 ( -4.937 0.000 12.562) 13.497 1.310 ( 13.220 -0.000 6.699) 14.821 1.478 ( -2.576 0.000 -0.920) 2.735 1.576 ( -2.945 0.000 0.955) 3.096 1.594 ( -1.269 0.000 1.413) 1.899 1.646 ( 3.219 -0.000 -2.048) 3.815 1.732 ( 3.295 -0.000 1.111) 3.478 1.774 ( -5.005 0.000 -4.583) 6.786 1.854 ( -3.697 0.000 -4.244) 5.629 1.950 ( 0.353 -0.000 -8.552) 8.560 1.983 ( -1.385 0.000 3.897) 4.135 2.019 ( 0.603 -0.000 -4.625) 4.664 2.135 ( 1.855 -0.000 2.986) 3.515 2.182 ( -1.630 0.000 1.798) 2.427 2.216 ( -1.467 0.000 5.521) 5.713 2.322 ( -1.034 0.000 1.498) 1.820 2.368 ( 0.269 -0.000 3.570) 3.581 2.411 ( 0.535 -0.000 4.901) 4.930 2.462 ( 0.442 -0.000 1.547) 1.609 2.496 ( 5.753 -0.000 1.885) 6.054 2.520 ( -0.377 0.000 -0.738) 0.829 2.594 ( 1.548 -0.000 2.617) 3.041 2.623 ( -0.145 0.000 0.890) 0.901 2.640 ( 2.635 -0.000 0.176) 2.641 2.660 ( -2.153 0.000 -2.704) 3.457 2.668 ( 0.411 -0.000 -1.002) 1.083 2.698 ( 0.461 -0.000 -1.247) 1.330 2.721 ( -0.906 0.000 -1.499) 1.752 2.759 ( -2.440 0.000 -2.629) 3.587 2.822 ( 0.973 -0.000 -4.282) 4.391 2.847 ( 3.364 -0.000 -0.468) 3.397 2.870 ( -2.051 0.000 0.289) 2.071 2.919 ( 1.067 -0.000 -0.968) 1.441 2.927 ( -2.733 0.000 -2.625) 3.790 2.990 ( 1.287 -0.000 -1.040) 1.655 3.074 ( -1.041 0.000 2.363) 2.582 3.122 ( -0.304 0.000 1.244) 1.281 3.137 ( -2.076 0.000 -4.449) 4.909 3.177 ( -0.288 0.000 -0.091) 0.302 3.232 ( -2.787 0.000 -0.600) 2.851 3.264 ( -1.120 0.000 -3.810) 3.971 3.272 ( -0.767 0.000 -1.240) 1.458 3.444 ( -0.564 0.000 1.395) 1.505 3.447 ( -1.087 0.000 0.537) 1.213 3.593 ( 1.457 -0.000 0.614) 1.581 3.668 ( -2.340 0.000 4.241) 4.843 3.694 ( -2.160 0.000 1.505) 2.633 3.708 ( -1.424 0.000 2.659) 3.016 3.749 ( -1.160 0.000 1.504) 1.899 3.773 ( -1.320 0.000 5.405) 5.564 3.839 ( 3.888 -0.000 3.755) 5.405 4.006 ( -3.928 0.000 0.804) 4.009 4.048 ( 0.974 -0.000 0.961) 1.368 4.237 ( 4.653 -0.000 0.342) 4.665 4.319 ( 2.294 -0.000 -1.304) 2.638 4.414 ( -0.834 0.000 4.166) 4.249 4.555 ( 1.403 -0.000 2.762) 3.098 4.692 ( -0.752 0.000 -0.194) 0.777 4.706 ( -0.129 0.000 -0.788) 0.799 4.852 ( -3.571 0.000 1.075) 3.729 5.042 ( 2.501 -0.000 -3.839) 4.582 5.073 ( -0.784 0.000 -0.217) 0.814 5.172 ( 0.398 -0.000 -5.630) 5.644 5.411 ( -1.805 0.000 -0.913) 2.023 5.465 ( 1.195 -0.000 -2.188) 2.492 5.618 ( -1.008 0.000 -0.722) 1.240 5.654 ( 0.031 -0.000 -2.594) 2.594 5.886 ( 0.358 -0.000 0.315) 0.477 5.905 ( 0.560 -0.000 0.556) 0.789 ======================= Grid point 63 (27/36) ======================= q-point: (-0.40 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.000 3.732 14.347) 14.825 1.054 ( -0.000 10.668 8.570) 13.684 1.265 ( 0.000 -3.961 8.042) 8.965 1.342 ( -0.000 1.488 5.989) 6.171 1.351 ( -0.000 3.123 8.397) 8.959 1.476 ( 0.000 -0.585 5.038) 5.072 1.511 ( 0.000 -0.241 5.139) 5.144 1.570 ( -0.000 0.344 -4.483) 4.496 1.678 ( -0.000 1.743 -2.703) 3.216 1.731 ( -0.000 2.897 -3.745) 4.735 1.731 ( -0.000 1.650 -5.117) 5.377 1.843 ( 0.000 -3.452 -4.262) 5.484 1.946 ( -0.000 0.304 -7.128) 7.135 1.996 ( 0.000 -3.171 2.936) 4.321 2.023 ( 0.000 -0.069 -4.896) 4.896 2.143 ( 0.000 -1.014 -1.354) 1.692 2.172 ( -0.000 0.867 5.538) 5.605 2.222 ( 0.000 -1.740 7.940) 8.128 2.307 ( -0.000 0.920 2.776) 2.924 2.367 ( -0.000 0.313 3.163) 3.178 2.409 ( -0.000 0.634 4.140) 4.188 2.461 ( -0.000 1.243 0.718) 1.435 2.500 ( -0.000 2.342 0.631) 2.426 2.550 ( -0.000 0.745 1.148) 1.369 2.595 ( -0.000 1.610 0.690) 1.752 2.622 ( -0.000 0.581 1.206) 1.338 2.628 ( -0.000 2.011 -2.793) 3.442 2.652 ( -0.000 4.959 -2.677) 5.636 2.652 ( -0.000 2.187 1.386) 2.589 2.698 ( 0.000 -2.601 -0.453) 2.640 2.699 ( -0.000 2.025 -0.860) 2.200 2.734 ( 0.000 -2.727 -2.048) 3.410 2.818 ( -0.000 1.667 -1.189) 2.048 2.853 ( -0.000 2.710 0.020) 2.710 2.876 ( 0.000 -2.145 -5.266) 5.686 2.877 ( -0.000 0.695 -0.838) 1.088 2.970 ( 0.000 -3.220 -3.283) 4.598 2.998 ( -0.000 0.211 -0.105) 0.235 3.120 ( 0.000 -6.886 2.536) 7.338 3.126 ( 0.000 -1.035 -5.076) 5.181 3.137 ( 0.000 -2.225 0.683) 2.328 3.220 ( 0.000 -3.041 -0.063) 3.041 3.239 ( 0.000 -8.378 0.508) 8.393 3.248 ( -0.000 0.619 -2.602) 2.675 3.302 ( 0.000 -5.284 -0.576) 5.315 3.423 ( -0.000 2.440 0.060) 2.441 3.431 ( -0.000 1.630 0.381) 1.674 3.596 ( -0.000 2.748 -0.726) 2.842 3.640 ( 0.000 -0.316 3.525) 3.539 3.673 ( 0.000 -0.080 -1.050) 1.053 3.696 ( -0.000 0.275 5.358) 5.366 3.742 ( 0.000 -0.178 2.560) 2.567 3.765 ( -0.000 0.205 5.611) 5.615 3.879 ( -0.000 0.104 4.225) 4.226 3.965 ( 0.000 -0.247 1.008) 1.038 4.048 ( -0.000 1.293 0.871) 1.559 4.271 ( -0.000 0.784 0.381) 0.872 4.330 ( -0.000 0.950 -0.467) 1.058 4.418 ( 0.000 -1.546 3.945) 4.237 4.559 ( -0.000 0.971 2.860) 3.020 4.683 ( -0.000 0.472 -0.512) 0.696 4.704 ( 0.000 -0.040 -1.124) 1.124 4.824 ( 0.000 -0.074 1.663) 1.664 5.057 ( -0.000 0.582 -3.793) 3.837 5.071 ( 0.000 -0.666 0.171) 0.687 5.169 ( -0.000 0.735 -6.456) 6.497 5.397 ( -0.000 0.119 -0.472) 0.487 5.480 ( 0.000 -0.853 -2.516) 2.657 5.616 ( 0.000 -0.798 -0.459) 0.920 5.656 ( 0.000 -0.328 -2.752) 2.772 5.890 ( 0.000 -0.088 0.204) 0.222 5.908 ( -0.000 0.315 0.661) 0.732 ======================= Grid point 75 (28/36) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.000 0.000 14.635) 14.635 1.153 ( 0.000 0.000 13.213) 13.213 1.244 ( 0.000 0.000 -7.582) 7.582 1.305 ( 0.000 0.000 3.750) 3.750 1.357 ( 0.000 0.000 -5.872) 5.872 1.400 ( 0.000 0.000 -0.643) 0.643 1.409 ( 0.000 0.000 -3.524) 3.524 1.413 ( 0.000 0.000 -7.105) 7.105 1.615 ( 0.000 0.000 10.991) 10.991 1.648 ( 0.000 0.000 5.023) 5.023 1.656 ( 0.000 0.000 3.400) 3.400 1.784 ( 0.000 0.000 -7.858) 7.858 1.947 ( 0.000 0.000 -3.244) 3.244 1.997 ( 0.000 0.000 -6.350) 6.350 2.238 ( 0.000 0.000 4.695) 4.695 2.245 ( 0.000 0.000 2.888) 2.888 2.283 ( 0.000 0.000 4.790) 4.790 2.294 ( 0.000 0.000 -1.552) 1.552 2.298 ( 0.000 0.000 -2.329) 2.329 2.333 ( 0.000 0.000 1.192) 1.192 2.354 ( 0.000 0.000 -1.850) 1.850 2.377 ( 0.000 0.000 -0.860) 0.860 2.441 ( 0.000 0.000 -0.164) 0.164 2.462 ( 0.000 0.000 9.484) 9.484 2.473 ( 0.000 0.000 -2.942) 2.942 2.557 ( 0.000 0.000 0.874) 0.874 2.589 ( 0.000 0.000 2.774) 2.774 2.610 ( 0.000 0.000 -3.243) 3.243 2.647 ( 0.000 0.000 -4.808) 4.808 2.652 ( 0.000 0.000 -3.191) 3.191 2.737 ( 0.000 0.000 1.399) 1.399 2.794 ( 0.000 0.000 -3.986) 3.986 2.829 ( 0.000 0.000 1.722) 1.722 2.904 ( 0.000 0.000 2.518) 2.518 2.907 ( 0.000 0.000 0.279) 0.279 2.926 ( 0.000 0.000 -1.466) 1.466 2.954 ( 0.000 0.000 -2.293) 2.293 3.013 ( 0.000 0.000 -5.342) 5.342 3.044 ( 0.000 0.000 4.365) 4.365 3.127 ( 0.000 0.000 -3.944) 3.944 3.149 ( 0.000 0.000 3.540) 3.540 3.221 ( 0.000 0.000 -3.964) 3.964 3.400 ( 0.000 0.000 3.286) 3.286 3.408 ( 0.000 0.000 2.775) 2.775 3.472 ( 0.000 0.000 3.446) 3.446 3.500 ( 0.000 0.000 0.350) 0.350 3.590 ( 0.000 0.000 2.092) 2.092 3.617 ( 0.000 0.000 -0.724) 0.724 3.683 ( 0.000 0.000 1.919) 1.919 3.727 ( 0.000 0.000 -1.079) 1.079 3.793 ( 0.000 0.000 1.503) 1.503 3.795 ( 0.000 0.000 1.611) 1.611 3.866 ( 0.000 0.000 6.635) 6.635 3.948 ( 0.000 0.000 1.911) 1.911 3.971 ( 0.000 0.000 1.011) 1.011 3.981 ( 0.000 0.000 -4.209) 4.209 4.239 ( 0.000 0.000 0.072) 0.072 4.240 ( 0.000 0.000 -0.015) 0.015 4.547 ( 0.000 0.000 1.295) 1.295 4.553 ( 0.000 0.000 0.987) 0.987 4.648 ( 0.000 0.000 -0.606) 0.606 4.654 ( 0.000 0.000 -1.296) 1.296 4.885 ( 0.000 0.000 3.522) 3.522 4.963 ( 0.000 0.000 -3.749) 3.749 5.046 ( 0.000 0.000 -0.706) 0.706 5.071 ( 0.000 0.000 -2.254) 2.254 5.405 ( 0.000 0.000 1.647) 1.647 5.458 ( 0.000 0.000 -3.311) 3.311 5.643 ( 0.000 0.000 -0.741) 0.741 5.647 ( 0.000 0.000 -0.991) 0.991 5.891 ( 0.000 0.000 -0.001) 0.001 5.892 ( 0.000 0.000 0.045) 0.045 ======================= Grid point 76 (29/36) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 3.975 -1.354 13.484) 14.122 1.182 ( 2.058 -2.202 12.543) 12.900 1.235 ( -2.499 -0.799 0.345) 2.646 1.324 ( 1.287 -1.204 -4.367) 4.709 1.368 ( -1.065 -1.541 -4.859) 5.207 1.378 ( -3.686 -2.623 -3.630) 5.800 1.445 ( 2.136 -2.747 -0.874) 3.588 1.464 ( 1.374 -5.077 -1.809) 5.562 1.588 ( -0.732 -0.796 3.662) 3.819 1.643 ( 3.963 0.597 8.194) 9.122 1.780 ( 8.531 0.254 0.421) 8.546 1.783 ( 0.707 0.309 -5.511) 5.565 1.936 ( -2.389 2.738 -3.868) 5.307 1.945 ( -1.205 1.517 -4.341) 4.754 2.198 ( -4.272 2.221 3.457) 5.927 2.208 ( -4.027 0.435 3.110) 5.107 2.264 ( 2.144 1.372 1.167) 2.800 2.294 ( -0.502 0.527 -1.072) 1.296 2.313 ( -1.088 -2.546 0.567) 2.827 2.344 ( 0.760 -1.173 -1.893) 2.353 2.386 ( 2.450 -1.488 -0.061) 2.867 2.395 ( 2.388 -0.500 -0.479) 2.487 2.466 ( 0.442 -0.154 7.940) 7.954 2.480 ( 1.922 -1.758 0.408) 2.636 2.500 ( 1.313 -1.180 -1.763) 2.495 2.557 ( 0.286 0.274 1.463) 1.516 2.600 ( 0.690 -0.898 1.299) 1.723 2.619 ( 0.409 0.174 -3.497) 3.525 2.645 ( 0.920 0.110 -1.214) 1.527 2.656 ( 0.371 -0.341 -2.368) 2.421 2.742 ( -0.978 6.347 0.531) 6.444 2.745 ( 0.409 0.090 1.557) 1.612 2.794 ( 0.062 0.318 -3.202) 3.218 2.817 ( -2.603 6.201 -3.791) 7.720 2.900 ( -0.408 0.769 -0.138) 0.882 2.910 ( -3.485 -2.169 -0.186) 4.109 3.019 ( 1.283 -2.166 1.430) 2.896 3.022 ( -0.885 0.820 3.970) 4.150 3.085 ( 0.276 -2.041 -2.733) 3.422 3.105 ( -0.536 -1.540 -4.962) 5.223 3.203 ( 1.805 -4.590 1.594) 5.183 3.242 ( 0.703 -4.141 -1.693) 4.529 3.365 ( -2.727 1.484 3.266) 4.506 3.383 ( -2.546 -0.150 1.920) 3.192 3.438 ( -2.269 2.693 3.887) 5.244 3.489 ( -0.541 3.171 -1.003) 3.369 3.542 ( -1.504 3.680 1.425) 4.223 3.568 ( -2.085 3.514 -0.971) 4.200 3.707 ( 3.138 0.437 1.593) 3.546 3.736 ( 2.339 1.130 -0.528) 2.651 3.801 ( 1.582 0.796 2.245) 2.859 3.809 ( 1.453 0.159 1.612) 2.177 3.857 ( -1.292 0.113 5.450) 5.602 3.919 ( -3.028 1.157 0.397) 3.266 3.973 ( 0.833 -1.420 0.863) 1.859 4.012 ( 1.681 0.130 -2.360) 2.900 4.222 ( -2.543 -0.973 0.512) 2.770 4.232 ( -2.421 -1.732 -0.478) 3.015 4.540 ( -0.082 0.773 1.426) 1.624 4.547 ( -0.954 -0.204 0.957) 1.367 4.663 ( 1.554 -0.323 -0.368) 1.629 4.670 ( 1.362 -0.515 -1.092) 1.820 4.897 ( 1.540 0.094 2.512) 2.948 4.954 ( -1.084 -0.102 -2.903) 3.101 5.058 ( 0.956 -0.522 -1.058) 1.518 5.074 ( 0.433 0.058 -1.956) 2.005 5.405 ( 0.170 0.062 1.252) 1.265 5.450 ( -0.679 0.456 -2.953) 3.064 5.637 ( -0.403 0.419 -0.801) 0.990 5.638 ( -0.531 0.574 -0.798) 1.117 5.890 ( -0.157 -0.077 0.080) 0.192 5.892 ( -0.300 -0.265 -0.001) 0.400 ======================= Grid point 77 (30/36) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 5.015 -0.425 10.731) 11.853 1.189 ( -4.708 -0.513 6.929) 8.393 1.253 ( 3.554 -2.006 10.246) 11.029 1.324 ( -4.011 0.265 4.058) 5.712 1.355 ( 2.427 1.442 -7.452) 7.968 1.370 ( -3.347 -3.094 -6.881) 8.254 1.532 ( 2.804 -4.215 0.487) 5.086 1.552 ( 0.644 -4.567 -1.166) 4.757 1.635 ( 2.282 -2.975 1.190) 3.934 1.682 ( 3.057 3.250 5.324) 6.946 1.758 ( -1.256 0.275 -7.469) 7.579 1.808 ( -3.019 4.981 -5.523) 8.027 1.920 ( 6.086 -0.347 1.364) 6.246 1.954 ( 1.005 -0.300 -1.816) 2.097 2.122 ( -2.007 1.546 2.780) 3.761 2.136 ( -4.659 0.040 1.852) 5.013 2.274 ( 0.269 -0.289 -0.280) 0.484 2.282 ( 0.082 0.878 -0.563) 1.046 2.337 ( 0.600 -1.421 0.158) 1.550 2.355 ( -0.290 0.045 -1.208) 1.243 2.441 ( 1.922 -1.060 0.957) 2.395 2.453 ( 1.422 -2.020 -0.316) 2.490 2.476 ( 1.005 -1.458 4.642) 4.968 2.506 ( 0.078 -0.578 0.783) 0.976 2.523 ( 0.536 -0.435 -1.063) 1.268 2.546 ( -1.119 1.285 -0.741) 1.858 2.603 ( 0.629 1.290 0.530) 1.530 2.608 ( -0.578 2.350 0.712) 2.523 2.665 ( 1.520 0.137 0.377) 1.572 2.683 ( 0.886 -0.718 -0.368) 1.198 2.687 ( 0.797 -0.067 -0.029) 0.800 2.728 ( -1.800 1.351 -1.306) 2.602 2.767 ( 0.676 0.138 -0.025) 0.690 2.780 ( -1.327 0.155 -0.955) 1.643 2.882 ( -0.363 0.580 -1.281) 1.453 2.888 ( -1.235 0.064 -1.462) 1.915 2.995 ( 0.154 1.186 3.889) 4.069 3.009 ( -1.978 0.257 2.993) 3.597 3.102 ( 1.180 0.611 -4.940) 5.116 3.111 ( -1.240 -0.755 -6.247) 6.414 3.289 ( 1.308 -3.588 3.118) 4.930 3.312 ( -1.183 -1.375 1.295) 2.229 3.331 ( -0.393 -3.709 2.396) 4.433 3.363 ( -0.977 -0.630 0.540) 1.282 3.386 ( -1.453 -1.163 1.786) 2.579 3.411 ( -1.029 4.040 -1.095) 4.311 3.481 ( -1.199 2.544 0.311) 2.830 3.502 ( 0.309 5.437 -1.232) 5.584 3.752 ( 2.823 -0.241 1.374) 3.149 3.766 ( 2.646 0.535 -0.056) 2.700 3.801 ( -0.357 0.796 3.379) 3.490 3.814 ( -0.442 1.060 2.044) 2.345 3.845 ( 0.246 -0.530 2.758) 2.819 3.867 ( -1.876 0.857 1.024) 2.303 3.995 ( 0.650 -0.522 -0.034) 0.835 4.013 ( -1.245 -0.083 -1.576) 2.010 4.209 ( -0.078 -0.244 0.337) 0.423 4.218 ( -2.044 -1.322 -0.535) 2.492 4.532 ( 0.394 0.743 1.384) 1.620 4.535 ( -1.017 -0.423 1.134) 1.581 4.688 ( 0.982 -0.292 -0.235) 1.051 4.691 ( 0.582 -0.241 -0.570) 0.850 4.920 ( 1.681 0.130 0.419) 1.737 4.939 ( -1.275 -0.156 -1.426) 1.919 5.076 ( 0.316 -0.609 -1.247) 1.423 5.080 ( 0.477 0.316 -1.430) 1.540 5.411 ( 0.683 -0.189 0.001) 0.709 5.430 ( -1.112 0.561 -1.728) 2.131 5.625 ( -0.157 0.349 -0.673) 0.774 5.626 ( -0.333 0.220 -0.810) 0.903 5.889 ( -0.008 -0.014 0.096) 0.097 5.890 ( -0.283 -0.190 0.041) 0.343 ======================= Grid point 81 (31/36) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 7.712 -0.000 11.872) 14.156 1.196 ( 0.501 -0.000 5.786) 5.808 1.232 ( 3.497 -0.000 8.672) 9.351 1.322 ( -2.294 0.000 0.470) 2.341 1.345 ( -0.647 0.000 -1.806) 1.918 1.373 ( 5.297 -0.000 -6.834) 8.647 1.433 ( 0.749 -0.000 1.379) 1.569 1.472 ( 3.063 -0.000 -3.692) 4.797 1.605 ( 3.355 -0.000 0.554) 3.401 1.707 ( 3.655 -0.000 0.152) 3.658 1.780 ( -0.837 0.000 -0.525) 0.988 1.884 ( -4.617 0.000 -4.734) 6.613 1.915 ( 6.672 -0.000 0.877) 6.729 1.950 ( 0.047 -0.000 -2.088) 2.088 2.135 ( -5.163 0.000 3.020) 5.981 2.147 ( -3.795 0.000 1.888) 4.238 2.261 ( -1.588 0.000 0.446) 1.650 2.275 ( -2.565 0.000 -0.680) 2.653 2.326 ( 2.587 -0.000 1.369) 2.926 2.361 ( 2.010 -0.000 -1.600) 2.569 2.411 ( 3.013 -0.000 0.322) 3.030 2.423 ( 2.240 -0.000 -1.398) 2.640 2.475 ( 0.537 -0.000 7.836) 7.854 2.516 ( 2.261 -0.000 1.425) 2.672 2.536 ( 3.524 -0.000 -1.273) 3.747 2.578 ( 2.223 -0.000 -1.240) 2.546 2.602 ( 1.312 -0.000 0.097) 1.316 2.634 ( -0.397 0.000 -2.671) 2.701 2.637 ( 1.108 -0.000 -1.206) 1.638 2.661 ( 0.158 -0.000 -2.202) 2.208 2.751 ( -0.522 0.000 0.655) 0.837 2.756 ( -3.532 0.000 0.080) 3.533 2.796 ( -2.172 0.000 1.066) 2.420 2.823 ( -1.178 0.000 1.738) 2.100 2.871 ( 1.804 -0.000 -1.548) 2.377 2.886 ( -1.646 0.000 -4.722) 5.001 3.008 ( -1.959 0.000 0.984) 2.193 3.012 ( -0.666 0.000 4.385) 4.435 3.071 ( -0.379 0.000 -5.251) 5.265 3.092 ( 1.619 -0.000 -2.947) 3.363 3.192 ( 0.004 -0.000 1.275) 1.275 3.221 ( 0.100 -0.000 -1.076) 1.081 3.323 ( -4.221 0.000 2.363) 4.837 3.327 ( -3.664 0.000 3.980) 5.410 3.384 ( -6.125 0.000 3.476) 7.043 3.478 ( -3.850 0.000 -3.651) 5.306 3.542 ( -1.405 0.000 1.850) 2.323 3.570 ( 0.015 -0.000 -0.652) 0.652 3.750 ( 2.121 -0.000 1.752) 2.751 3.770 ( 1.863 -0.000 0.402) 1.906 3.827 ( -0.810 0.000 2.507) 2.634 3.830 ( -0.011 0.000 2.107) 2.107 3.839 ( -0.349 0.000 4.132) 4.146 3.887 ( -2.469 0.000 0.158) 2.474 3.990 ( 2.640 -0.000 0.491) 2.685 4.020 ( -0.137 0.000 -2.201) 2.205 4.191 ( -1.288 0.000 0.051) 1.289 4.200 ( 0.766 -0.000 -0.746) 1.069 4.526 ( -1.386 0.000 2.268) 2.658 4.546 ( 0.252 -0.000 0.411) 0.482 4.683 ( 1.348 -0.000 -0.266) 1.374 4.688 ( 1.234 -0.000 -0.672) 1.405 4.922 ( 1.690 -0.000 0.254) 1.709 4.937 ( -1.247 0.000 -1.143) 1.692 5.066 ( 0.482 -0.000 -0.666) 0.822 5.084 ( 0.654 -0.000 -2.081) 2.182 5.409 ( 0.354 -0.000 0.473) 0.591 5.438 ( -1.360 0.000 -2.237) 2.618 5.629 ( -0.841 0.000 -0.717) 1.105 5.631 ( -0.769 0.000 -0.765) 1.085 5.887 ( -0.057 0.000 0.225) 0.232 5.890 ( 0.203 -0.000 -0.101) 0.227 ======================= Grid point 82 (32/36) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 0.598 3.912 6.331) 7.466 1.233 ( 6.983 1.522 6.964) 9.979 1.295 ( -0.792 1.027 8.088) 8.191 1.314 ( 6.695 -0.453 6.897) 9.623 1.353 ( 2.781 1.521 -2.894) 4.292 1.451 ( 5.870 0.989 -6.057) 8.493 1.488 ( 0.571 -5.557 2.577) 6.152 1.533 ( 3.311 -2.442 -2.767) 4.958 1.651 ( 1.440 0.628 0.771) 1.750 1.732 ( -0.277 -0.560 -6.647) 6.676 1.744 ( -2.158 2.898 1.529) 3.924 1.796 ( -3.776 2.027 -4.946) 6.545 1.925 ( -4.846 -0.037 1.976) 5.234 1.962 ( -1.176 0.214 -1.549) 1.956 2.087 ( -1.303 -0.893 3.215) 3.582 2.133 ( 1.751 -0.300 -0.537) 1.856 2.241 ( -0.976 -0.367 1.276) 1.647 2.264 ( 0.018 -1.412 -0.791) 1.619 2.353 ( 1.160 -0.103 1.382) 1.807 2.379 ( 1.324 0.770 -1.089) 1.880 2.456 ( 1.523 -0.168 0.418) 1.588 2.470 ( 1.732 -0.536 0.238) 1.828 2.487 ( 2.844 -0.922 4.046) 5.031 2.515 ( -0.590 0.934 1.298) 1.704 2.564 ( 2.226 3.090 -0.980) 3.932 2.577 ( 1.820 4.632 -1.793) 5.290 2.619 ( -0.088 1.049 0.807) 1.326 2.631 ( -0.092 0.978 0.035) 0.983 2.672 ( 1.246 -2.634 0.039) 2.914 2.687 ( 0.415 -0.188 -0.307) 0.550 2.700 ( -1.068 2.253 0.821) 2.625 2.714 ( -0.889 0.162 0.143) 0.915 2.770 ( -0.075 -0.306 -1.203) 1.244 2.789 ( -1.043 3.203 -3.240) 4.674 2.870 ( 0.519 -0.410 0.898) 1.115 2.897 ( 0.116 0.633 -1.426) 1.565 2.973 ( -2.627 -0.665 2.341) 3.581 3.004 ( 0.243 -0.043 3.468) 3.477 3.070 ( -1.919 -1.874 -5.569) 6.181 3.117 ( 0.551 -0.180 -5.516) 5.546 3.220 ( -0.810 -6.273 3.114) 7.050 3.250 ( -1.381 -4.433 1.353) 4.836 3.275 ( -2.261 -2.820 2.330) 4.301 3.303 ( -2.978 -2.296 -0.580) 3.805 3.314 ( -3.676 -3.507 3.277) 6.046 3.417 ( -2.515 1.003 -4.099) 4.912 3.501 ( -1.611 3.141 2.953) 4.602 3.556 ( 0.092 2.743 -1.781) 3.271 3.752 ( -3.031 -0.252 0.651) 3.110 3.762 ( -3.909 0.392 0.101) 3.930 3.804 ( -0.430 0.414 3.212) 3.267 3.806 ( 0.031 0.278 2.937) 2.950 3.853 ( 1.949 -0.242 2.015) 2.813 3.862 ( -0.516 0.667 1.394) 1.630 4.017 ( 0.970 1.111 -0.171) 1.484 4.028 ( 1.664 0.568 -1.036) 2.041 4.201 ( 1.988 -0.597 1.224) 2.410 4.233 ( 3.193 -0.028 -1.760) 3.646 4.512 ( -0.884 -0.494 3.006) 3.172 4.551 ( 0.831 0.480 -0.438) 1.055 4.694 ( -0.017 0.186 -0.205) 0.278 4.696 ( 0.034 0.135 -0.347) 0.374 4.917 ( -1.675 -0.088 0.695) 1.816 4.943 ( 1.323 0.103 -1.871) 2.294 5.070 ( -0.180 -0.317 -0.404) 0.544 5.088 ( -0.001 0.270 -2.210) 2.226 5.416 ( -0.977 0.117 -0.741) 1.232 5.418 ( 0.393 -0.258 -0.894) 1.010 5.618 ( -0.755 -0.202 -0.544) 0.953 5.621 ( -0.472 -0.132 -0.939) 1.059 5.890 ( 0.325 0.015 0.371) 0.493 5.896 ( 0.632 0.153 -0.174) 0.673 ======================= Grid point 83 (33/36) ======================= q-point: (-0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -0.131 5.236 9.683) 11.009 1.261 ( -0.062 3.467 11.223) 11.747 1.285 ( 3.365 2.709 -1.943) 4.736 1.382 ( 5.433 3.844 1.581) 6.841 1.407 ( 5.657 1.301 -0.583) 5.833 1.496 ( 5.553 5.294 -5.390) 9.377 1.533 ( -1.720 -0.344 4.437) 4.771 1.585 ( 0.470 0.323 0.755) 0.947 1.596 ( -3.907 0.669 4.261) 5.819 1.649 ( -3.599 4.952 -0.612) 6.152 1.740 ( -3.874 -3.591 -3.449) 6.308 1.775 ( 0.970 -0.039 -7.815) 7.875 1.844 ( -3.143 -1.711 1.564) 3.905 1.922 ( -2.775 -0.415 -4.808) 5.567 2.113 ( 0.428 -3.761 3.344) 5.050 2.162 ( -0.725 -2.934 -1.273) 3.279 2.250 ( 1.535 0.314 3.148) 3.516 2.292 ( 2.071 -0.003 -0.786) 2.216 2.364 ( 0.966 0.760 1.926) 2.285 2.382 ( 1.235 2.072 -0.459) 2.456 2.440 ( -1.579 2.607 1.455) 3.378 2.461 ( -2.309 3.013 -0.443) 3.822 2.481 ( -0.614 1.209 4.270) 4.480 2.548 ( 1.835 2.630 -0.215) 3.214 2.554 ( 1.283 1.549 -1.085) 2.285 2.558 ( 2.546 -0.079 -0.949) 2.718 2.591 ( 0.030 1.381 0.101) 1.385 2.600 ( -0.893 1.831 0.309) 2.060 2.644 ( -1.430 1.294 0.854) 2.109 2.665 ( -1.081 -0.059 -1.421) 1.786 2.690 ( -1.141 1.660 0.435) 2.061 2.739 ( 1.165 -0.878 -1.501) 2.093 2.772 ( 0.544 1.470 -0.349) 1.606 2.790 ( 0.804 -1.239 -2.395) 2.813 2.878 ( 0.387 -0.473 0.944) 1.125 2.902 ( 0.765 -1.448 -0.894) 1.866 2.967 ( -0.472 -2.462 2.915) 3.845 3.026 ( 1.496 -1.025 2.074) 2.755 3.068 ( -1.460 -1.817 -3.866) 4.515 3.122 ( 0.013 -0.337 -5.548) 5.558 3.267 ( -1.146 -2.897 3.589) 4.752 3.300 ( -0.539 -5.019 1.382) 5.234 3.304 ( -0.168 -7.063 2.549) 7.510 3.345 ( -0.463 -7.268 -0.518) 7.301 3.359 ( -0.399 -4.148 0.348) 4.181 3.389 ( -1.403 0.729 -1.770) 2.373 3.444 ( -0.302 0.126 2.236) 2.260 3.509 ( 0.068 4.254 -2.770) 5.077 3.699 ( -3.658 -0.101 0.387) 3.680 3.702 ( -3.570 -0.873 0.053) 3.676 3.795 ( -0.561 0.222 3.041) 3.100 3.805 ( -0.293 0.002 1.941) 1.963 3.861 ( 1.268 0.486 3.999) 4.223 3.901 ( 3.711 -0.351 0.819) 3.816 4.000 ( -1.611 0.861 0.445) 1.880 4.025 ( -0.568 0.998 -1.299) 1.734 4.247 ( 3.590 0.690 1.384) 3.909 4.276 ( 3.162 1.177 -1.241) 3.595 4.514 ( -0.224 -1.019 3.010) 3.186 4.557 ( 0.871 0.581 -0.753) 1.289 4.677 ( -1.244 0.711 -0.073) 1.435 4.685 ( -0.911 0.557 -0.848) 1.364 4.893 ( -1.589 -0.152 2.657) 3.100 4.958 ( 1.032 0.160 -3.482) 3.635 5.070 ( -0.323 -0.194 -0.850) 0.930 5.076 ( -0.645 0.632 -1.938) 2.138 5.404 ( -0.458 -0.051 0.649) 0.796 5.434 ( 0.544 -0.725 -2.185) 2.365 5.617 ( -0.175 -0.849 -0.464) 0.983 5.622 ( -0.085 -0.621 -1.060) 1.231 5.894 ( 0.328 0.172 0.407) 0.550 5.901 ( 0.534 0.401 -0.211) 0.700 ======================= Grid point 84 (34/36) ======================= q-point: (-0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -0.000 4.491 12.507) 13.288 1.208 ( -0.000 4.135 12.305) 12.981 1.276 ( -0.000 2.394 -7.230) 7.616 1.375 ( -0.000 5.271 4.190) 6.734 1.417 ( -0.000 3.830 -5.560) 6.751 1.441 ( -0.000 3.828 1.023) 3.962 1.500 ( -0.000 6.305 -5.620) 8.446 1.503 ( -0.000 6.080 -2.985) 6.773 1.594 ( 0.000 -2.455 9.722) 10.027 1.653 ( 0.000 -0.582 2.528) 2.595 1.653 ( -0.000 0.548 4.765) 4.796 1.785 ( -0.000 0.098 -7.570) 7.571 1.905 ( 0.000 -5.391 -4.120) 6.785 1.921 ( 0.000 -2.807 -5.315) 6.010 2.177 ( 0.000 -5.206 2.472) 5.763 2.195 ( 0.000 -3.604 0.389) 3.625 2.257 ( -0.000 0.846 4.035) 4.123 2.308 ( -0.000 0.628 -0.678) 0.924 2.365 ( -0.000 2.124 0.248) 2.139 2.369 ( -0.000 2.542 0.485) 2.588 2.370 ( -0.000 1.422 0.458) 1.494 2.389 ( -0.000 3.957 -1.322) 4.172 2.465 ( -0.000 0.464 6.738) 6.754 2.511 ( -0.000 4.568 0.664) 4.616 2.538 ( -0.000 4.461 -1.823) 4.819 2.555 ( -0.000 0.218 2.559) 2.568 2.593 ( 0.000 -2.961 -0.834) 3.076 2.607 ( -0.000 1.514 2.003) 2.511 2.632 ( 0.000 -1.617 -2.357) 2.858 2.654 ( -0.000 0.181 -2.354) 2.361 2.686 ( 0.000 -3.052 -0.938) 3.193 2.748 ( -0.000 1.467 0.022) 1.467 2.768 ( 0.000 -2.240 -3.969) 4.558 2.804 ( 0.000 -0.595 -4.228) 4.269 2.892 ( 0.000 -0.886 2.149) 2.325 2.935 ( 0.000 -1.721 -1.589) 2.342 3.002 ( 0.000 -2.875 3.698) 4.684 3.039 ( -0.000 1.370 3.054) 3.348 3.088 ( 0.000 -2.834 -4.167) 5.040 3.117 ( -0.000 1.378 -4.614) 4.815 3.257 ( -0.000 4.602 3.448) 5.751 3.301 ( -0.000 5.545 -0.235) 5.550 3.357 ( 0.000 -2.347 2.259) 3.258 3.387 ( 0.000 -6.356 3.362) 7.191 3.397 ( 0.000 -1.058 0.071) 1.060 3.437 ( 0.000 -6.134 -1.352) 6.282 3.494 ( 0.000 -5.007 0.626) 5.045 3.518 ( 0.000 -6.182 -0.727) 6.224 3.674 ( 0.000 -0.437 0.754) 0.872 3.690 ( 0.000 -1.851 -0.598) 1.946 3.787 ( -0.000 0.101 2.942) 2.944 3.800 ( -0.000 0.211 1.588) 1.602 3.870 ( -0.000 0.233 5.477) 5.482 3.955 ( -0.000 0.569 3.288) 3.337 3.960 ( 0.000 -0.980 -3.138) 3.287 4.000 ( -0.000 1.666 -0.795) 1.846 4.263 ( -0.000 1.454 0.963) 1.744 4.280 ( -0.000 2.170 -0.566) 2.242 4.527 ( 0.000 -1.247 2.342) 2.653 4.558 ( -0.000 0.419 -0.243) 0.484 4.656 ( -0.000 0.706 -0.237) 0.745 4.667 ( -0.000 0.813 -1.280) 1.517 4.882 ( 0.000 -0.169 3.584) 3.588 4.965 ( -0.000 0.124 -4.109) 4.111 5.058 ( -0.000 0.822 -1.209) 1.462 5.071 ( 0.000 -0.059 -1.592) 1.593 5.403 ( 0.000 -0.168 1.322) 1.333 5.447 ( 0.000 -0.764 -2.885) 2.985 5.630 ( 0.000 -1.113 -0.684) 1.306 5.631 ( 0.000 -0.828 -0.942) 1.254 5.894 ( -0.000 0.211 0.281) 0.351 5.900 ( -0.000 0.478 -0.160) 0.504 ======================= Grid point 87 (35/36) ======================= q-point: ( 0.40 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 2.321 -0.000 4.715) 5.255 1.312 ( 1.885 -0.000 10.220) 10.392 1.333 ( 4.772 -0.000 -0.610) 4.811 1.414 ( 0.147 -0.000 6.662) 6.664 1.422 ( 7.923 -0.000 1.824) 8.130 1.460 ( 5.535 -0.000 5.402) 7.735 1.531 ( 3.922 -0.000 -4.627) 6.066 1.588 ( 4.952 -0.000 -5.315) 7.264 1.649 ( -4.037 0.000 3.841) 5.572 1.702 ( -2.268 0.000 -2.904) 3.685 1.722 ( -4.106 0.000 -1.226) 4.285 1.779 ( 0.560 -0.000 -7.359) 7.381 1.836 ( -6.466 0.000 2.960) 7.112 1.920 ( -3.655 0.000 -4.653) 5.917 2.058 ( -1.569 0.000 3.306) 3.660 2.116 ( -2.134 0.000 -2.332) 3.161 2.271 ( 3.017 -0.000 3.062) 4.298 2.281 ( 2.344 -0.000 1.370) 2.715 2.366 ( 1.265 -0.000 2.565) 2.860 2.404 ( 2.177 -0.000 -0.659) 2.275 2.475 ( -0.478 0.000 1.605) 1.674 2.479 ( 1.087 -0.000 -0.477) 1.187 2.506 ( -1.065 0.000 1.208) 1.611 2.523 ( 2.322 -0.000 -0.485) 2.373 2.609 ( -2.529 0.000 -0.445) 2.567 2.626 ( 0.500 -0.000 -0.361) 0.617 2.641 ( -0.480 0.000 1.522) 1.596 2.661 ( 3.368 -0.000 0.478) 3.402 2.670 ( 1.968 -0.000 0.937) 2.179 2.688 ( 2.440 -0.000 -0.605) 2.514 2.708 ( 0.572 -0.000 -0.545) 0.790 2.725 ( 0.852 -0.000 0.560) 1.019 2.758 ( 0.843 -0.000 -1.472) 1.697 2.797 ( -1.903 0.000 -4.015) 4.443 2.868 ( -0.734 0.000 1.599) 1.759 2.901 ( -0.560 0.000 -0.932) 1.087 2.918 ( -3.562 0.000 1.887) 4.031 3.003 ( -0.754 0.000 -3.169) 3.258 3.033 ( -0.281 0.000 0.064) 0.288 3.114 ( -0.755 0.000 -4.274) 4.340 3.167 ( 0.497 -0.000 2.453) 2.502 3.196 ( -1.479 0.000 1.068) 1.824 3.229 ( -2.584 0.000 7.061) 7.519 3.232 ( -1.569 0.000 -1.985) 2.530 3.239 ( -3.378 0.000 -0.454) 3.409 3.388 ( -1.633 0.000 -6.065) 6.281 3.502 ( -0.991 0.000 3.891) 4.015 3.575 ( 0.237 -0.000 -2.454) 2.465 3.693 ( -3.601 0.000 0.334) 3.616 3.701 ( -4.031 0.000 -0.105) 4.033 3.799 ( -0.673 0.000 3.094) 3.167 3.806 ( -0.343 0.000 2.297) 2.322 3.870 ( 0.975 -0.000 3.590) 3.720 3.899 ( 4.128 -0.000 1.224) 4.305 4.015 ( -2.662 0.000 0.539) 2.716 4.039 ( -0.016 0.000 -1.408) 1.408 4.254 ( 4.381 -0.000 1.316) 4.575 4.287 ( 3.612 -0.000 -1.720) 4.000 4.501 ( -0.227 0.000 4.120) 4.127 4.566 ( 0.831 -0.000 -1.695) 1.888 4.689 ( -1.007 0.000 -0.124) 1.015 4.691 ( -0.720 0.000 -0.469) 0.860 4.891 ( -1.610 0.000 2.751) 3.188 4.960 ( 1.000 -0.000 -3.851) 3.979 5.066 ( -0.107 0.000 -0.163) 0.195 5.085 ( -0.567 0.000 -2.496) 2.560 5.403 ( -0.658 0.000 0.254) 0.705 5.423 ( 0.424 -0.000 -1.670) 1.723 5.606 ( -0.562 0.000 -0.308) 0.641 5.614 ( -0.361 0.000 -1.192) 1.245 5.896 ( 0.435 -0.000 0.609) 0.749 5.907 ( 0.644 -0.000 -0.316) 0.717 ======================= Grid point 88 (36/36) ======================= q-point: (-0.40 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -0.000 6.961 7.412) 10.169 1.311 ( -0.000 3.029 11.105) 11.511 1.348 ( -0.000 3.078 -5.505) 6.307 1.462 ( 0.000 -6.645 8.597) 10.865 1.485 ( -0.000 2.128 -4.917) 5.358 1.517 ( -0.000 3.693 7.020) 7.932 1.557 ( -0.000 3.366 4.119) 5.319 1.591 ( 0.000 -3.591 -1.605) 3.934 1.631 ( -0.000 2.336 -3.307) 4.049 1.638 ( -0.000 3.366 -4.173) 5.361 1.677 ( -0.000 1.218 2.774) 3.030 1.788 ( 0.000 -1.871 0.775) 2.026 1.790 ( -0.000 0.283 -7.006) 7.012 1.888 ( 0.000 -0.394 -6.985) 6.996 2.065 ( 0.000 -3.097 2.955) 4.281 2.113 ( 0.000 -2.308 -1.804) 2.930 2.279 ( -0.000 1.305 3.449) 3.688 2.309 ( 0.000 -0.683 0.562) 0.885 2.382 ( 0.000 -0.030 4.877) 4.877 2.427 ( -0.000 1.429 2.411) 2.803 2.448 ( -0.000 1.955 -0.962) 2.179 2.472 ( -0.000 2.024 -2.188) 2.981 2.493 ( -0.000 0.966 2.923) 3.078 2.550 ( 0.000 -1.734 -2.448) 3.000 2.578 ( -0.000 1.147 -0.428) 1.224 2.605 ( -0.000 3.933 -1.991) 4.408 2.620 ( -0.000 2.158 1.858) 2.848 2.657 ( -0.000 2.323 -1.301) 2.663 2.660 ( -0.000 3.009 1.637) 3.426 2.690 ( -0.000 5.103 -0.665) 5.146 2.695 ( -0.000 1.917 0.867) 2.104 2.738 ( -0.000 0.197 -1.470) 1.483 2.775 ( 0.000 -2.482 -0.000) 2.482 2.797 ( -0.000 0.061 -2.062) 2.063 2.874 ( 0.000 -2.181 2.288) 3.161 2.875 ( 0.000 -0.177 0.575) 0.602 2.926 ( 0.000 -3.294 -0.086) 3.295 3.014 ( 0.000 -2.861 -5.969) 6.619 3.039 ( 0.000 -0.383 3.179) 3.202 3.112 ( 0.000 -0.752 -3.561) 3.640 3.212 ( 0.000 -3.991 0.896) 4.091 3.224 ( 0.000 -3.805 4.742) 6.079 3.225 ( 0.000 -5.493 0.678) 5.535 3.239 ( 0.000 -6.552 -0.469) 6.568 3.274 ( 0.000 -6.584 -0.170) 6.586 3.379 ( 0.000 -0.429 -5.105) 5.123 3.475 ( -0.000 3.172 4.139) 5.215 3.559 ( -0.000 3.088 -3.253) 4.485 3.667 ( 0.000 -0.164 0.204) 0.262 3.669 ( 0.000 -0.195 0.171) 0.259 3.792 ( -0.000 0.162 3.069) 3.073 3.803 ( -0.000 0.025 1.942) 1.942 3.878 ( -0.000 0.337 4.902) 4.914 3.952 ( -0.000 0.218 -2.180) 2.191 3.968 ( -0.000 0.309 3.998) 4.010 4.032 ( -0.000 0.768 -2.164) 2.296 4.287 ( -0.000 0.497 1.196) 1.295 4.313 ( -0.000 0.504 -1.151) 1.256 4.503 ( 0.000 -0.511 4.133) 4.165 4.571 ( -0.000 0.413 -1.824) 1.870 4.675 ( -0.000 0.600 -0.119) 0.612 4.682 ( -0.000 0.278 -0.847) 0.891 4.879 ( 0.000 -0.101 3.686) 3.687 4.968 ( -0.000 0.084 -4.701) 4.702 5.066 ( 0.000 -0.110 -0.405) 0.420 5.077 ( -0.000 0.396 -2.141) 2.177 5.399 ( 0.000 -0.073 0.763) 0.766 5.430 ( 0.000 -0.486 -2.144) 2.198 5.605 ( 0.000 -0.629 -0.282) 0.689 5.614 ( 0.000 -0.461 -1.234) 1.317 5.899 ( -0.000 0.147 0.629) 0.646 5.910 ( -0.000 0.282 -0.338) 0.441 =================== 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 3/12600 10.0 499.944 304.425 469.721 0.000 0.000 -0.000 3/12600 20.0 81.745 40.760 79.067 0.000 0.000 -0.000 3/12600 30.0 28.126 13.044 27.060 0.000 0.000 -0.000 3/12600 40.0 15.212 6.919 14.686 0.000 0.000 -0.000 3/12600 50.0 10.183 4.643 9.887 0.000 0.000 -0.000 3/12600 60.0 7.635 3.509 7.452 0.000 0.000 -0.000 3/12600 70.0 6.120 2.836 5.999 0.000 0.000 -0.000 3/12600 80.0 5.120 2.389 5.036 0.000 0.000 -0.000 3/12600 90.0 4.411 2.070 4.350 0.000 0.000 -0.000 3/12600 100.0 3.881 1.829 3.835 0.000 0.000 -0.000 3/12600 110.0 3.470 1.641 3.434 0.000 0.000 -0.000 3/12600 120.0 3.140 1.490 3.112 0.000 0.000 -0.000 3/12600 130.0 2.870 1.365 2.847 0.000 0.000 -0.000 3/12600 140.0 2.644 1.260 2.625 0.000 0.000 -0.000 3/12600 150.0 2.452 1.170 2.437 0.000 0.000 -0.000 3/12600 160.0 2.286 1.093 2.274 0.000 0.000 -0.000 3/12600 170.0 2.143 1.026 2.132 0.000 0.000 -0.000 3/12600 180.0 2.016 0.966 2.007 0.000 0.000 -0.000 3/12600 190.0 1.904 0.913 1.897 0.000 0.000 -0.000 3/12600 200.0 1.805 0.866 1.798 0.000 0.000 -0.000 3/12600 210.0 1.715 0.824 1.709 0.000 0.000 -0.000 3/12600 220.0 1.634 0.785 1.628 0.000 0.000 -0.000 3/12600 230.0 1.560 0.750 1.555 0.000 0.000 -0.000 3/12600 240.0 1.493 0.718 1.489 0.000 0.000 -0.000 3/12600 250.0 1.431 0.689 1.428 0.000 0.000 -0.000 3/12600 260.0 1.375 0.662 1.371 0.000 0.000 -0.000 3/12600 270.0 1.323 0.637 1.319 0.000 0.000 -0.000 3/12600 280.0 1.274 0.614 1.271 0.000 0.000 -0.000 3/12600 290.0 1.229 0.592 1.227 0.000 0.000 -0.000 3/12600 300.0 1.187 0.572 1.185 0.000 0.000 -0.000 3/12600 310.0 1.148 0.554 1.146 0.000 0.000 -0.000 3/12600 320.0 1.112 0.536 1.110 0.000 0.000 -0.000 3/12600 330.0 1.078 0.520 1.076 0.000 0.000 -0.000 3/12600 340.0 1.045 0.504 1.044 0.000 0.000 -0.000 3/12600 350.0 1.015 0.490 1.014 0.000 0.000 -0.000 3/12600 360.0 0.986 0.476 0.985 0.000 0.000 -0.000 3/12600 370.0 0.959 0.463 0.958 0.000 0.000 -0.000 3/12600 380.0 0.934 0.451 0.933 0.000 0.000 -0.000 3/12600 390.0 0.910 0.439 0.909 0.000 0.000 -0.000 3/12600 400.0 0.887 0.428 0.886 0.000 0.000 -0.000 3/12600 410.0 0.865 0.418 0.864 0.000 0.000 -0.000 3/12600 420.0 0.844 0.408 0.843 0.000 0.000 -0.000 3/12600 430.0 0.824 0.398 0.823 0.000 0.000 -0.000 3/12600 440.0 0.805 0.389 0.805 0.000 0.000 -0.000 3/12600 450.0 0.787 0.380 0.787 0.000 0.000 -0.000 3/12600 460.0 0.770 0.372 0.769 0.000 0.000 -0.000 3/12600 470.0 0.753 0.364 0.753 0.000 0.000 -0.000 3/12600 480.0 0.738 0.357 0.737 0.000 0.000 -0.000 3/12600 490.0 0.722 0.349 0.722 0.000 0.000 -0.000 3/12600 500.0 0.708 0.342 0.707 0.000 0.000 -0.000 3/12600 510.0 0.694 0.336 0.693 0.000 0.000 -0.000 3/12600 520.0 0.681 0.329 0.680 0.000 0.000 -0.000 3/12600 530.0 0.668 0.323 0.667 0.000 0.000 -0.000 3/12600 540.0 0.655 0.317 0.655 0.000 0.000 -0.000 3/12600 550.0 0.643 0.311 0.643 0.000 0.000 -0.000 3/12600 560.0 0.632 0.305 0.631 0.000 0.000 -0.000 3/12600 570.0 0.621 0.300 0.620 0.000 0.000 -0.000 3/12600 580.0 0.610 0.295 0.609 0.000 0.000 -0.000 3/12600 590.0 0.599 0.290 0.599 0.000 0.000 -0.000 3/12600 600.0 0.589 0.285 0.589 0.000 0.000 -0.000 3/12600 610.0 0.580 0.280 0.579 0.000 0.000 -0.000 3/12600 620.0 0.570 0.276 0.570 0.000 0.000 -0.000 3/12600 630.0 0.561 0.271 0.561 0.000 0.000 -0.000 3/12600 640.0 0.552 0.267 0.552 0.000 0.000 -0.000 3/12600 650.0 0.544 0.263 0.544 0.000 0.000 -0.000 3/12600 660.0 0.536 0.259 0.535 0.000 0.000 -0.000 3/12600 670.0 0.528 0.255 0.527 0.000 0.000 -0.000 3/12600 680.0 0.520 0.252 0.520 0.000 0.000 -0.000 3/12600 690.0 0.512 0.248 0.512 0.000 0.000 -0.000 3/12600 700.0 0.505 0.244 0.505 0.000 0.000 -0.000 3/12600 710.0 0.498 0.241 0.498 0.000 0.000 -0.000 3/12600 720.0 0.491 0.238 0.491 0.000 0.000 -0.000 3/12600 730.0 0.484 0.234 0.484 0.000 0.000 -0.000 3/12600 740.0 0.478 0.231 0.477 0.000 0.000 -0.000 3/12600 750.0 0.471 0.228 0.471 0.000 0.000 -0.000 3/12600 760.0 0.465 0.225 0.465 0.000 0.000 -0.000 3/12600 770.0 0.459 0.222 0.459 0.000 0.000 -0.000 3/12600 780.0 0.453 0.219 0.453 0.000 0.000 -0.000 3/12600 790.0 0.447 0.216 0.447 0.000 0.000 -0.000 3/12600 800.0 0.442 0.214 0.441 0.000 0.000 -0.000 3/12600 810.0 0.436 0.211 0.436 0.000 0.000 -0.000 3/12600 820.0 0.431 0.209 0.431 0.000 0.000 -0.000 3/12600 830.0 0.426 0.206 0.426 0.000 0.000 -0.000 3/12600 840.0 0.421 0.204 0.420 0.000 0.000 -0.000 3/12600 850.0 0.416 0.201 0.415 0.000 0.000 -0.000 3/12600 860.0 0.411 0.199 0.411 0.000 0.000 -0.000 3/12600 870.0 0.406 0.197 0.406 0.000 0.000 -0.000 3/12600 880.0 0.401 0.194 0.401 0.000 0.000 -0.000 3/12600 890.0 0.397 0.192 0.397 0.000 0.000 -0.000 3/12600 900.0 0.392 0.190 0.392 0.000 0.000 -0.000 3/12600 910.0 0.388 0.188 0.388 0.000 0.000 -0.000 3/12600 920.0 0.384 0.186 0.384 0.000 0.000 -0.000 3/12600 930.0 0.380 0.184 0.380 0.000 0.000 -0.000 3/12600 940.0 0.376 0.182 0.376 0.000 0.000 -0.000 3/12600 950.0 0.372 0.180 0.372 0.000 0.000 -0.000 3/12600 960.0 0.368 0.178 0.368 0.000 0.000 -0.000 3/12600 970.0 0.364 0.176 0.364 0.000 0.000 -0.000 3/12600 980.0 0.360 0.174 0.360 0.000 0.000 -0.000 3/12600 990.0 0.357 0.173 0.357 0.000 0.000 -0.000 3/12600 1000.0 0.353 0.171 0.353 0.000 0.000 -0.000 3/12600 Thermal conductivity related properties were written into "kappa-m557.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:51:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|