----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:19:34]------------------------- Compiled with OpenMP support (max 32 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.160592968951967 0.000000000000000 0.000000000000000 b -5.080296484475983 8.799331628625955 0.000000000000000 c 0.000000000000000 0.000000000000000 10.442829959999999 Atomic positions (fractional): *1 K 0.79286882475160 0.20713117524840 0.54179208115264 39.098 2 K 0.58573764950321 0.79286882475160 0.04179208115264 39.098 3 K 0.20713117524840 0.41426235049679 0.04179208115264 39.098 4 K 0.79286882475160 0.58573764950321 0.54179208115264 39.098 5 K 0.41426235049679 0.20713117524840 0.54179208115264 39.098 6 K 0.20713117524840 0.79286882475160 0.45820791884736 39.098 7 K 0.58573764950321 0.79286882475160 0.45820791884736 39.098 8 K 0.20713117524840 0.79286882475160 0.04179208115264 39.098 9 K 0.20713117524840 0.41426235049679 0.45820791884736 39.098 10 K 0.79286882475160 0.58573764950321 0.95820791884736 39.098 11 K 0.79286882475160 0.20713117524840 0.95820791884736 39.098 12 K 0.41426235049679 0.20713117524840 0.95820791884736 39.098 *13 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 14 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 *15 Sb 0.96355522080899 0.48177761040449 0.25000000000000 121.760 16 Sb 0.48177761040449 0.96355522080899 0.75000000000000 121.760 17 Sb 0.48177761040449 0.51822238959551 0.75000000000000 121.760 18 Sb 0.51822238959551 0.48177761040449 0.25000000000000 121.760 19 Sb 0.51822238959551 0.03644477919101 0.25000000000000 121.760 20 Sb 0.03644477919101 0.51822238959551 0.75000000000000 121.760 *21 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 22 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 *23 Na 0.88407447927747 0.11592552072253 0.25000000000000 22.990 24 Na 0.76814895855494 0.88407447927747 0.75000000000000 22.990 25 Na 0.11592552072253 0.23185104144506 0.75000000000000 22.990 26 Na 0.88407447927747 0.76814895855494 0.25000000000000 22.990 27 Na 0.23185104144506 0.11592552072253 0.25000000000000 22.990 28 Na 0.11592552072253 0.88407447927747 0.75000000000000 22.990 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.160592968951967 0.000000000000000 0.000000000000000 b -5.080296484475983 8.799331628625955 0.000000000000000 c 0.000000000000000 0.000000000000000 10.442829959999999 Atomic positions (fractional): *1 K 0.79286882475160 0.20713117524840 0.54179208115264 39.098 > 1 2 K 0.58573764950321 0.79286882475160 0.04179208115264 39.098 > 2 3 K 0.20713117524840 0.41426235049679 0.04179208115264 39.098 > 3 4 K 0.79286882475160 0.58573764950321 0.54179208115264 39.098 > 4 5 K 0.41426235049679 0.20713117524840 0.54179208115264 39.098 > 5 6 K 0.20713117524840 0.79286882475160 0.45820791884736 39.098 > 6 7 K 0.58573764950321 0.79286882475160 0.45820791884736 39.098 > 7 8 K 0.20713117524840 0.79286882475160 0.04179208115264 39.098 > 8 9 K 0.20713117524840 0.41426235049679 0.45820791884736 39.098 > 9 10 K 0.79286882475160 0.58573764950321 0.95820791884736 39.098 > 10 11 K 0.79286882475160 0.20713117524840 0.95820791884736 39.098 > 11 12 K 0.41426235049679 0.20713117524840 0.95820791884736 39.098 > 12 *13 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 > 13 14 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 > 14 *15 Sb 0.96355522080899 0.48177761040449 0.25000000000000 121.760 > 15 16 Sb 0.48177761040449 0.96355522080899 0.75000000000000 121.760 > 16 17 Sb 0.48177761040449 0.51822238959551 0.75000000000000 121.760 > 17 18 Sb 0.51822238959551 0.48177761040449 0.25000000000000 121.760 > 18 19 Sb 0.51822238959551 0.03644477919101 0.25000000000000 121.760 > 19 20 Sb 0.03644477919101 0.51822238959551 0.75000000000000 121.760 > 20 *21 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 21 22 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 22 *23 Na 0.88407447927747 0.11592552072253 0.25000000000000 22.990 > 23 24 Na 0.76814895855494 0.88407447927747 0.75000000000000 22.990 > 24 25 Na 0.11592552072253 0.23185104144506 0.75000000000000 22.990 > 25 26 Na 0.88407447927747 0.76814895855494 0.25000000000000 22.990 > 26 27 Na 0.23185104144506 0.11592552072253 0.25000000000000 22.990 > 27 28 Na 0.11592552072253 0.88407447927747 0.75000000000000 22.990 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.321185937903934 0.000000000000000 0.000000000000000 b -10.160592968951965 17.598663257251911 0.000000000000000 c 0.000000000000000 0.000000000000000 10.442829959999999 Atomic positions (fractional): *1 K 0.39643441237580 0.10356558762420 0.54179208115264 39.098 > 1 2 K 0.89643441237580 0.10356558762420 0.54179208115264 39.098 > 1 3 K 0.39643441237580 0.60356558762420 0.54179208115264 39.098 > 1 4 K 0.89643441237580 0.60356558762420 0.54179208115264 39.098 > 1 5 K 0.29286882475160 0.39643441237580 0.04179208115264 39.098 > 2 6 K 0.79286882475160 0.39643441237580 0.04179208115264 39.098 > 2 7 K 0.29286882475160 0.89643441237580 0.04179208115264 39.098 > 2 8 K 0.79286882475160 0.89643441237580 0.04179208115264 39.098 > 2 9 K 0.10356558762420 0.20713117524840 0.04179208115264 39.098 > 3 10 K 0.60356558762420 0.20713117524840 0.04179208115264 39.098 > 3 11 K 0.10356558762420 0.70713117524840 0.04179208115264 39.098 > 3 12 K 0.60356558762420 0.70713117524840 0.04179208115264 39.098 > 3 13 K 0.39643441237580 0.29286882475160 0.54179208115264 39.098 > 4 14 K 0.89643441237580 0.29286882475160 0.54179208115264 39.098 > 4 15 K 0.39643441237580 0.79286882475160 0.54179208115264 39.098 > 4 16 K 0.89643441237580 0.79286882475160 0.54179208115264 39.098 > 4 17 K 0.20713117524840 0.10356558762420 0.54179208115264 39.098 > 5 18 K 0.70713117524840 0.10356558762420 0.54179208115264 39.098 > 5 19 K 0.20713117524840 0.60356558762420 0.54179208115264 39.098 > 5 20 K 0.70713117524840 0.60356558762420 0.54179208115264 39.098 > 5 21 K 0.10356558762420 0.39643441237580 0.45820791884736 39.098 > 6 22 K 0.60356558762420 0.39643441237580 0.45820791884736 39.098 > 6 23 K 0.10356558762420 0.89643441237580 0.45820791884736 39.098 > 6 24 K 0.60356558762420 0.89643441237580 0.45820791884736 39.098 > 6 25 K 0.29286882475160 0.39643441237580 0.45820791884736 39.098 > 7 26 K 0.79286882475160 0.39643441237580 0.45820791884736 39.098 > 7 27 K 0.29286882475160 0.89643441237580 0.45820791884736 39.098 > 7 28 K 0.79286882475160 0.89643441237580 0.45820791884736 39.098 > 7 29 K 0.10356558762420 0.39643441237580 0.04179208115264 39.098 > 8 30 K 0.60356558762420 0.39643441237580 0.04179208115264 39.098 > 8 31 K 0.10356558762420 0.89643441237580 0.04179208115264 39.098 > 8 32 K 0.60356558762420 0.89643441237580 0.04179208115264 39.098 > 8 33 K 0.10356558762420 0.20713117524840 0.45820791884736 39.098 > 9 34 K 0.60356558762420 0.20713117524840 0.45820791884736 39.098 > 9 35 K 0.10356558762420 0.70713117524840 0.45820791884736 39.098 > 9 36 K 0.60356558762420 0.70713117524840 0.45820791884736 39.098 > 9 37 K 0.39643441237580 0.29286882475160 0.95820791884736 39.098 > 10 38 K 0.89643441237580 0.29286882475160 0.95820791884736 39.098 > 10 39 K 0.39643441237580 0.79286882475160 0.95820791884736 39.098 > 10 40 K 0.89643441237580 0.79286882475160 0.95820791884736 39.098 > 10 41 K 0.39643441237580 0.10356558762420 0.95820791884736 39.098 > 11 42 K 0.89643441237580 0.10356558762420 0.95820791884736 39.098 > 11 43 K 0.39643441237580 0.60356558762420 0.95820791884736 39.098 > 11 44 K 0.89643441237580 0.60356558762420 0.95820791884736 39.098 > 11 45 K 0.20713117524840 0.10356558762420 0.95820791884736 39.098 > 12 46 K 0.70713117524840 0.10356558762420 0.95820791884736 39.098 > 12 47 K 0.20713117524840 0.60356558762420 0.95820791884736 39.098 > 12 48 K 0.70713117524840 0.60356558762420 0.95820791884736 39.098 > 12 *49 Al 0.33333333333333 0.16666666666667 0.25000000000000 26.982 > 13 50 Al 0.83333333333333 0.16666666666667 0.25000000000000 26.982 > 13 51 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 13 52 Al 0.83333333333333 0.66666666666667 0.25000000000000 26.982 > 13 53 Al 0.16666666666667 0.33333333333333 0.75000000000000 26.982 > 14 54 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 14 55 Al 0.16666666666667 0.83333333333333 0.75000000000000 26.982 > 14 56 Al 0.66666666666667 0.83333333333333 0.75000000000000 26.982 > 14 *57 Sb 0.48177761040449 0.24088880520225 0.25000000000000 121.760 > 15 58 Sb 0.98177761040449 0.24088880520225 0.25000000000000 121.760 > 15 59 Sb 0.48177761040449 0.74088880520225 0.25000000000000 121.760 > 15 60 Sb 0.98177761040449 0.74088880520225 0.25000000000000 121.760 > 15 61 Sb 0.24088880520225 0.48177761040449 0.75000000000000 121.760 > 16 62 Sb 0.74088880520225 0.48177761040449 0.75000000000000 121.760 > 16 63 Sb 0.24088880520225 0.98177761040449 0.75000000000000 121.760 > 16 64 Sb 0.74088880520225 0.98177761040449 0.75000000000000 121.760 > 16 65 Sb 0.24088880520225 0.25911119479775 0.75000000000000 121.760 > 17 66 Sb 0.74088880520225 0.25911119479775 0.75000000000000 121.760 > 17 67 Sb 0.24088880520225 0.75911119479775 0.75000000000000 121.760 > 17 68 Sb 0.74088880520225 0.75911119479775 0.75000000000000 121.760 > 17 69 Sb 0.25911119479775 0.24088880520225 0.25000000000000 121.760 > 18 70 Sb 0.75911119479775 0.24088880520225 0.25000000000000 121.760 > 18 71 Sb 0.25911119479775 0.74088880520225 0.25000000000000 121.760 > 18 72 Sb 0.75911119479775 0.74088880520225 0.25000000000000 121.760 > 18 73 Sb 0.25911119479775 0.01822238959551 0.25000000000000 121.760 > 19 74 Sb 0.75911119479775 0.01822238959551 0.25000000000000 121.760 > 19 75 Sb 0.25911119479775 0.51822238959551 0.25000000000000 121.760 > 19 76 Sb 0.75911119479775 0.51822238959551 0.25000000000000 121.760 > 19 77 Sb 0.01822238959551 0.25911119479775 0.75000000000000 121.760 > 20 78 Sb 0.51822238959551 0.25911119479775 0.75000000000000 121.760 > 20 79 Sb 0.01822238959551 0.75911119479775 0.75000000000000 121.760 > 20 80 Sb 0.51822238959551 0.75911119479775 0.75000000000000 121.760 > 20 *81 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 21 82 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 21 83 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 21 84 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 21 85 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 22 86 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 22 87 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 22 88 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 22 *89 Na 0.44203723963873 0.05796276036126 0.25000000000000 22.990 > 23 90 Na 0.94203723963873 0.05796276036126 0.25000000000000 22.990 > 23 91 Na 0.44203723963873 0.55796276036127 0.25000000000000 22.990 > 23 92 Na 0.94203723963873 0.55796276036127 0.25000000000000 22.990 > 23 93 Na 0.38407447927747 0.44203723963873 0.75000000000000 22.990 > 24 94 Na 0.88407447927747 0.44203723963873 0.75000000000000 22.990 > 24 95 Na 0.38407447927747 0.94203723963873 0.75000000000000 22.990 > 24 96 Na 0.88407447927747 0.94203723963873 0.75000000000000 22.990 > 24 97 Na 0.05796276036126 0.11592552072253 0.75000000000000 22.990 > 25 98 Na 0.55796276036127 0.11592552072253 0.75000000000000 22.990 > 25 99 Na 0.05796276036126 0.61592552072253 0.75000000000000 22.990 > 25 100 Na 0.55796276036127 0.61592552072253 0.75000000000000 22.990 > 25 101 Na 0.44203723963873 0.38407447927747 0.25000000000000 22.990 > 26 102 Na 0.94203723963873 0.38407447927747 0.25000000000000 22.990 > 26 103 Na 0.44203723963873 0.88407447927747 0.25000000000000 22.990 > 26 104 Na 0.94203723963873 0.88407447927747 0.25000000000000 22.990 > 26 105 Na 0.11592552072253 0.05796276036126 0.25000000000000 22.990 > 27 106 Na 0.61592552072253 0.05796276036126 0.25000000000000 22.990 > 27 107 Na 0.11592552072253 0.55796276036127 0.25000000000000 22.990 > 27 108 Na 0.61592552072253 0.55796276036127 0.25000000000000 22.990 > 27 109 Na 0.05796276036126 0.44203723963873 0.75000000000000 22.990 > 28 110 Na 0.55796276036127 0.44203723963873 0.75000000000000 22.990 > 28 111 Na 0.05796276036126 0.94203723963873 0.75000000000000 22.990 > 28 112 Na 0.55796276036127 0.94203723963873 0.75000000000000 22.990 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.4139707 -0.0000000 0.0000000 0.0000000 11.4139707 0.0000000 0.0000000 0.0000000 7.9356900 -------------------------- Born effective charges -------------------------- 1 K 1.0477799 0.0980530 0.2470418 0.0980530 1.1610017 -0.1426297 0.1137972 -0.0657009 1.1264632 2 K 1.0477799 -0.0980530 0.2470418 -0.0980530 1.1610017 0.1426297 0.1137972 0.0657009 1.1264632 3 K 1.2176126 0.0000000 -0.0000000 0.0000000 0.9911690 -0.2852593 0.0000000 -0.1314017 1.1264632 4 K 1.2176126 0.0000000 0.0000000 0.0000000 0.9911690 0.2852593 0.0000000 0.1314017 1.1264632 5 K 1.0477799 -0.0980530 -0.2470418 -0.0980530 1.1610017 -0.1426297 -0.1137972 -0.0657009 1.1264632 6 K 1.0477799 0.0980530 0.2470418 0.0980530 1.1610017 -0.1426297 0.1137972 -0.0657009 1.1264632 7 K 1.0477799 -0.0980530 -0.2470418 -0.0980530 1.1610017 -0.1426297 -0.1137972 -0.0657009 1.1264632 8 K 1.0477799 0.0980530 -0.2470418 0.0980530 1.1610017 0.1426297 -0.1137972 0.0657009 1.1264632 9 K 1.2176126 0.0000000 0.0000000 0.0000000 0.9911690 0.2852593 0.0000000 0.1314017 1.1264632 10 K 1.2176126 0.0000000 -0.0000000 0.0000000 0.9911690 -0.2852593 0.0000000 -0.1314017 1.1264632 11 K 1.0477799 0.0980530 -0.2470418 0.0980530 1.1610017 0.1426297 -0.1137972 0.0657009 1.1264632 12 K 1.0477799 -0.0980530 0.2470418 -0.0980530 1.1610017 0.1426297 0.1137972 0.0657009 1.1264632 13 Al 2.3716289 0.0000000 0.0000000 0.0000000 2.3716289 0.0000000 0.0000000 0.0000000 -1.3247869 14 Al 2.3716289 0.0000000 0.0000000 0.0000000 2.3716289 0.0000000 0.0000000 0.0000000 -1.3247869 15 Sb -3.6873809 -0.7446106 0.0000000 -0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 16 Sb -2.3976775 -0.0000000 0.0000000 0.0000000 -4.1172821 0.0000000 0.0000000 0.0000000 -1.6844066 17 Sb -3.6873809 0.7446106 0.0000000 0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 18 Sb -3.6873809 0.7446106 0.0000000 0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 19 Sb -2.3976775 -0.0000000 0.0000000 0.0000000 -4.1172821 0.0000000 0.0000000 0.0000000 -1.6844066 20 Sb -3.6873809 -0.7446106 0.0000000 -0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 21 Sb -2.5882409 0.0000000 0.0000000 0.0000000 -2.5882409 0.0000000 0.0000000 0.0000000 -3.8503244 22 Sb -2.5882409 0.0000000 0.0000000 0.0000000 -2.5882409 0.0000000 0.0000000 0.0000000 -3.8503244 23 Na 1.3466668 -0.3910357 0.0000000 -0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 24 Na 1.3466668 0.3910357 0.0000000 0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 25 Na 0.6693731 0.0000000 0.0000000 0.0000000 1.5724314 0.0000000 0.0000000 0.0000000 1.1565173 26 Na 0.6693731 0.0000000 0.0000000 0.0000000 1.5724314 0.0000000 0.0000000 0.0000000 1.1565173 27 Na 1.3466668 0.3910357 0.0000000 0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 28 Na 1.3466668 -0.3910357 0.0000000 -0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 701 Number of blocks in projector: 384 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 375 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (701, 686), data: False |-- (130, 125), data: True |-- (196, 194), data: True |-- (375, 367), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 160 - Time: 0.192 Solver_block: 160 / 160 - Time: 0.122 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.330 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 701 Number of blocks in projector: 384 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 375 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (701, 686), data: False |-- (130, 125), data: True |-- (196, 194), data: True |-- (375, 367), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:19:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:19:42]------------------------- Compiled with OpenMP support (max 32 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.160592968951967 0.000000000000000 0.000000000000000 b -5.080296484475983 8.799331628625955 0.000000000000000 c 0.000000000000000 0.000000000000000 10.442829959999999 Atomic positions (fractional): 1 K 0.79286882475160 0.20713117524840 0.54179208115264 39.098 2 K 0.58573764950321 0.79286882475160 0.04179208115264 39.098 3 K 0.20713117524840 0.41426235049679 0.04179208115264 39.098 4 K 0.79286882475160 0.58573764950321 0.54179208115264 39.098 5 K 0.41426235049679 0.20713117524840 0.54179208115264 39.098 6 K 0.20713117524840 0.79286882475160 0.45820791884736 39.098 7 K 0.58573764950321 0.79286882475160 0.45820791884736 39.098 8 K 0.20713117524840 0.79286882475160 0.04179208115264 39.098 9 K 0.20713117524840 0.41426235049679 0.45820791884736 39.098 10 K 0.79286882475160 0.58573764950321 0.95820791884736 39.098 11 K 0.79286882475160 0.20713117524840 0.95820791884736 39.098 12 K 0.41426235049679 0.20713117524840 0.95820791884736 39.098 13 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 14 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 15 Sb 0.96355522080899 0.48177761040449 0.25000000000000 121.760 16 Sb 0.48177761040449 0.96355522080899 0.75000000000000 121.760 17 Sb 0.48177761040449 0.51822238959551 0.75000000000000 121.760 18 Sb 0.51822238959551 0.48177761040449 0.25000000000000 121.760 19 Sb 0.51822238959551 0.03644477919101 0.25000000000000 121.760 20 Sb 0.03644477919101 0.51822238959551 0.75000000000000 121.760 21 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 22 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 23 Na 0.88407447927747 0.11592552072253 0.25000000000000 22.990 24 Na 0.76814895855494 0.88407447927747 0.75000000000000 22.990 25 Na 0.11592552072253 0.23185104144506 0.75000000000000 22.990 26 Na 0.88407447927747 0.76814895855494 0.25000000000000 22.990 27 Na 0.23185104144506 0.11592552072253 0.25000000000000 22.990 28 Na 0.11592552072253 0.88407447927747 0.75000000000000 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.321185937903934 0.000000000000000 0.000000000000000 b -10.160592968951965 17.598663257251911 0.000000000000000 c 0.000000000000000 0.000000000000000 10.442829959999999 Atomic positions (fractional): 1 K 0.39643441237580 0.10356558762420 0.54179208115264 39.098 > 1 2 K 0.89643441237580 0.10356558762420 0.54179208115264 39.098 > 1 3 K 0.39643441237580 0.60356558762420 0.54179208115264 39.098 > 1 4 K 0.89643441237580 0.60356558762420 0.54179208115264 39.098 > 1 5 K 0.29286882475160 0.39643441237580 0.04179208115264 39.098 > 5 6 K 0.79286882475160 0.39643441237580 0.04179208115264 39.098 > 5 7 K 0.29286882475160 0.89643441237580 0.04179208115264 39.098 > 5 8 K 0.79286882475160 0.89643441237580 0.04179208115264 39.098 > 5 9 K 0.10356558762420 0.20713117524840 0.04179208115264 39.098 > 9 10 K 0.60356558762420 0.20713117524840 0.04179208115264 39.098 > 9 11 K 0.10356558762420 0.70713117524840 0.04179208115264 39.098 > 9 12 K 0.60356558762420 0.70713117524840 0.04179208115264 39.098 > 9 13 K 0.39643441237580 0.29286882475160 0.54179208115264 39.098 > 13 14 K 0.89643441237580 0.29286882475160 0.54179208115264 39.098 > 13 15 K 0.39643441237580 0.79286882475160 0.54179208115264 39.098 > 13 16 K 0.89643441237580 0.79286882475160 0.54179208115264 39.098 > 13 17 K 0.20713117524840 0.10356558762420 0.54179208115264 39.098 > 17 18 K 0.70713117524840 0.10356558762420 0.54179208115264 39.098 > 17 19 K 0.20713117524840 0.60356558762420 0.54179208115264 39.098 > 17 20 K 0.70713117524840 0.60356558762420 0.54179208115264 39.098 > 17 21 K 0.10356558762420 0.39643441237580 0.45820791884736 39.098 > 21 22 K 0.60356558762420 0.39643441237580 0.45820791884736 39.098 > 21 23 K 0.10356558762420 0.89643441237580 0.45820791884736 39.098 > 21 24 K 0.60356558762420 0.89643441237580 0.45820791884736 39.098 > 21 25 K 0.29286882475160 0.39643441237580 0.45820791884736 39.098 > 25 26 K 0.79286882475160 0.39643441237580 0.45820791884736 39.098 > 25 27 K 0.29286882475160 0.89643441237580 0.45820791884736 39.098 > 25 28 K 0.79286882475160 0.89643441237580 0.45820791884736 39.098 > 25 29 K 0.10356558762420 0.39643441237580 0.04179208115264 39.098 > 29 30 K 0.60356558762420 0.39643441237580 0.04179208115264 39.098 > 29 31 K 0.10356558762420 0.89643441237580 0.04179208115264 39.098 > 29 32 K 0.60356558762420 0.89643441237580 0.04179208115264 39.098 > 29 33 K 0.10356558762420 0.20713117524840 0.45820791884736 39.098 > 33 34 K 0.60356558762420 0.20713117524840 0.45820791884736 39.098 > 33 35 K 0.10356558762420 0.70713117524840 0.45820791884736 39.098 > 33 36 K 0.60356558762420 0.70713117524840 0.45820791884736 39.098 > 33 37 K 0.39643441237580 0.29286882475160 0.95820791884736 39.098 > 37 38 K 0.89643441237580 0.29286882475160 0.95820791884736 39.098 > 37 39 K 0.39643441237580 0.79286882475160 0.95820791884736 39.098 > 37 40 K 0.89643441237580 0.79286882475160 0.95820791884736 39.098 > 37 41 K 0.39643441237580 0.10356558762420 0.95820791884736 39.098 > 41 42 K 0.89643441237580 0.10356558762420 0.95820791884736 39.098 > 41 43 K 0.39643441237580 0.60356558762420 0.95820791884736 39.098 > 41 44 K 0.89643441237580 0.60356558762420 0.95820791884736 39.098 > 41 45 K 0.20713117524840 0.10356558762420 0.95820791884736 39.098 > 45 46 K 0.70713117524840 0.10356558762420 0.95820791884736 39.098 > 45 47 K 0.20713117524840 0.60356558762420 0.95820791884736 39.098 > 45 48 K 0.70713117524840 0.60356558762420 0.95820791884736 39.098 > 45 49 Al 0.33333333333333 0.16666666666667 0.25000000000000 26.982 > 49 50 Al 0.83333333333333 0.16666666666667 0.25000000000000 26.982 > 49 51 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 49 52 Al 0.83333333333333 0.66666666666667 0.25000000000000 26.982 > 49 53 Al 0.16666666666667 0.33333333333333 0.75000000000000 26.982 > 53 54 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 53 55 Al 0.16666666666667 0.83333333333333 0.75000000000000 26.982 > 53 56 Al 0.66666666666667 0.83333333333333 0.75000000000000 26.982 > 53 57 Sb 0.48177761040449 0.24088880520225 0.25000000000000 121.760 > 57 58 Sb 0.98177761040449 0.24088880520225 0.25000000000000 121.760 > 57 59 Sb 0.48177761040449 0.74088880520225 0.25000000000000 121.760 > 57 60 Sb 0.98177761040449 0.74088880520225 0.25000000000000 121.760 > 57 61 Sb 0.24088880520225 0.48177761040449 0.75000000000000 121.760 > 61 62 Sb 0.74088880520225 0.48177761040449 0.75000000000000 121.760 > 61 63 Sb 0.24088880520225 0.98177761040449 0.75000000000000 121.760 > 61 64 Sb 0.74088880520225 0.98177761040449 0.75000000000000 121.760 > 61 65 Sb 0.24088880520225 0.25911119479775 0.75000000000000 121.760 > 65 66 Sb 0.74088880520225 0.25911119479775 0.75000000000000 121.760 > 65 67 Sb 0.24088880520225 0.75911119479775 0.75000000000000 121.760 > 65 68 Sb 0.74088880520225 0.75911119479775 0.75000000000000 121.760 > 65 69 Sb 0.25911119479775 0.24088880520225 0.25000000000000 121.760 > 69 70 Sb 0.75911119479775 0.24088880520225 0.25000000000000 121.760 > 69 71 Sb 0.25911119479775 0.74088880520225 0.25000000000000 121.760 > 69 72 Sb 0.75911119479775 0.74088880520225 0.25000000000000 121.760 > 69 73 Sb 0.25911119479775 0.01822238959551 0.25000000000000 121.760 > 73 74 Sb 0.75911119479775 0.01822238959551 0.25000000000000 121.760 > 73 75 Sb 0.25911119479775 0.51822238959551 0.25000000000000 121.760 > 73 76 Sb 0.75911119479775 0.51822238959551 0.25000000000000 121.760 > 73 77 Sb 0.01822238959551 0.25911119479775 0.75000000000000 121.760 > 77 78 Sb 0.51822238959551 0.25911119479775 0.75000000000000 121.760 > 77 79 Sb 0.01822238959551 0.75911119479775 0.75000000000000 121.760 > 77 80 Sb 0.51822238959551 0.75911119479775 0.75000000000000 121.760 > 77 81 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 81 82 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 81 83 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 81 84 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 81 85 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 85 86 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 85 87 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 85 88 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 85 89 Na 0.44203723963873 0.05796276036126 0.25000000000000 22.990 > 89 90 Na 0.94203723963873 0.05796276036126 0.25000000000000 22.990 > 89 91 Na 0.44203723963873 0.55796276036127 0.25000000000000 22.990 > 89 92 Na 0.94203723963873 0.55796276036127 0.25000000000000 22.990 > 89 93 Na 0.38407447927747 0.44203723963873 0.75000000000000 22.990 > 93 94 Na 0.88407447927747 0.44203723963873 0.75000000000000 22.990 > 93 95 Na 0.38407447927747 0.94203723963873 0.75000000000000 22.990 > 93 96 Na 0.88407447927747 0.94203723963873 0.75000000000000 22.990 > 93 97 Na 0.05796276036126 0.11592552072253 0.75000000000000 22.990 > 97 98 Na 0.55796276036127 0.11592552072253 0.75000000000000 22.990 > 97 99 Na 0.05796276036126 0.61592552072253 0.75000000000000 22.990 > 97 100 Na 0.55796276036127 0.61592552072253 0.75000000000000 22.990 > 97 101 Na 0.44203723963873 0.38407447927747 0.25000000000000 22.990 > 101 102 Na 0.94203723963873 0.38407447927747 0.25000000000000 22.990 > 101 103 Na 0.44203723963873 0.88407447927747 0.25000000000000 22.990 > 101 104 Na 0.94203723963873 0.88407447927747 0.25000000000000 22.990 > 101 105 Na 0.11592552072253 0.05796276036126 0.25000000000000 22.990 > 105 106 Na 0.61592552072253 0.05796276036126 0.25000000000000 22.990 > 105 107 Na 0.11592552072253 0.55796276036127 0.25000000000000 22.990 > 105 108 Na 0.61592552072253 0.55796276036127 0.25000000000000 22.990 > 105 109 Na 0.05796276036126 0.44203723963873 0.75000000000000 22.990 > 109 110 Na 0.55796276036127 0.44203723963873 0.75000000000000 22.990 > 109 111 Na 0.05796276036126 0.94203723963873 0.75000000000000 22.990 > 109 112 Na 0.55796276036127 0.94203723963873 0.75000000000000 22.990 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.4139707 -0.0000000 0.0000000 0.0000000 11.4139707 0.0000000 0.0000000 0.0000000 7.9356900 -------------------------- Born effective charges -------------------------- 1 K 1.0477799 0.0980530 0.2470418 0.0980530 1.1610017 -0.1426297 0.1137972 -0.0657009 1.1264632 2 K 1.0477799 -0.0980530 0.2470418 -0.0980530 1.1610017 0.1426297 0.1137972 0.0657009 1.1264632 3 K 1.2176126 0.0000000 -0.0000000 0.0000000 0.9911690 -0.2852593 0.0000000 -0.1314017 1.1264632 4 K 1.2176126 0.0000000 0.0000000 0.0000000 0.9911690 0.2852593 0.0000000 0.1314017 1.1264632 5 K 1.0477799 -0.0980530 -0.2470418 -0.0980530 1.1610017 -0.1426297 -0.1137972 -0.0657009 1.1264632 6 K 1.0477799 0.0980530 0.2470418 0.0980530 1.1610017 -0.1426297 0.1137972 -0.0657009 1.1264632 7 K 1.0477799 -0.0980530 -0.2470418 -0.0980530 1.1610017 -0.1426297 -0.1137972 -0.0657009 1.1264632 8 K 1.0477799 0.0980530 -0.2470418 0.0980530 1.1610017 0.1426297 -0.1137972 0.0657009 1.1264632 9 K 1.2176126 0.0000000 0.0000000 0.0000000 0.9911690 0.2852593 0.0000000 0.1314017 1.1264632 10 K 1.2176126 0.0000000 -0.0000000 0.0000000 0.9911690 -0.2852593 0.0000000 -0.1314017 1.1264632 11 K 1.0477799 0.0980530 -0.2470418 0.0980530 1.1610017 0.1426297 -0.1137972 0.0657009 1.1264632 12 K 1.0477799 -0.0980530 0.2470418 -0.0980530 1.1610017 0.1426297 0.1137972 0.0657009 1.1264632 13 Al 2.3716289 0.0000000 0.0000000 0.0000000 2.3716289 0.0000000 0.0000000 0.0000000 -1.3247869 14 Al 2.3716289 0.0000000 0.0000000 0.0000000 2.3716289 0.0000000 0.0000000 0.0000000 -1.3247869 15 Sb -3.6873809 -0.7446106 0.0000000 -0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 16 Sb -2.3976775 -0.0000000 0.0000000 0.0000000 -4.1172821 0.0000000 0.0000000 0.0000000 -1.6844066 17 Sb -3.6873809 0.7446106 0.0000000 0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 18 Sb -3.6873809 0.7446106 0.0000000 0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 19 Sb -2.3976775 -0.0000000 0.0000000 0.0000000 -4.1172821 0.0000000 0.0000000 0.0000000 -1.6844066 20 Sb -3.6873809 -0.7446106 0.0000000 -0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 21 Sb -2.5882409 0.0000000 0.0000000 0.0000000 -2.5882409 0.0000000 0.0000000 0.0000000 -3.8503244 22 Sb -2.5882409 0.0000000 0.0000000 0.0000000 -2.5882409 0.0000000 0.0000000 0.0000000 -3.8503244 23 Na 1.3466668 -0.3910357 0.0000000 -0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 24 Na 1.3466668 0.3910357 0.0000000 0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 25 Na 0.6693731 0.0000000 0.0000000 0.0000000 1.5724314 0.0000000 0.0000000 0.0000000 1.1565173 26 Na 0.6693731 0.0000000 0.0000000 0.0000000 1.5724314 0.0000000 0.0000000 0.0000000 1.1565173 27 Na 1.3466668 0.3910357 0.0000000 0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 28 Na 1.3466668 -0.3910357 0.0000000 -0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000011 (xxy) -0.00000011 (xxy) -0.00000011 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:19:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:19:57]------------------------- Compiled with OpenMP support (max 32 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.160592968951967 0.000000000000000 0.000000000000000 b -5.080296484475983 8.799331628625955 0.000000000000000 c 0.000000000000000 0.000000000000000 10.442829959999999 Atomic positions (fractional): 1 K 0.79286882475160 0.20713117524840 0.54179208115264 39.098 2 K 0.58573764950321 0.79286882475160 0.04179208115264 39.098 3 K 0.20713117524840 0.41426235049679 0.04179208115264 39.098 4 K 0.79286882475160 0.58573764950321 0.54179208115264 39.098 5 K 0.41426235049679 0.20713117524840 0.54179208115264 39.098 6 K 0.20713117524840 0.79286882475160 0.45820791884736 39.098 7 K 0.58573764950321 0.79286882475160 0.45820791884736 39.098 8 K 0.20713117524840 0.79286882475160 0.04179208115264 39.098 9 K 0.20713117524840 0.41426235049679 0.45820791884736 39.098 10 K 0.79286882475160 0.58573764950321 0.95820791884736 39.098 11 K 0.79286882475160 0.20713117524840 0.95820791884736 39.098 12 K 0.41426235049679 0.20713117524840 0.95820791884736 39.098 13 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 14 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 15 Sb 0.96355522080899 0.48177761040449 0.25000000000000 121.760 16 Sb 0.48177761040449 0.96355522080899 0.75000000000000 121.760 17 Sb 0.48177761040449 0.51822238959551 0.75000000000000 121.760 18 Sb 0.51822238959551 0.48177761040449 0.25000000000000 121.760 19 Sb 0.51822238959551 0.03644477919101 0.25000000000000 121.760 20 Sb 0.03644477919101 0.51822238959551 0.75000000000000 121.760 21 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 22 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 23 Na 0.88407447927747 0.11592552072253 0.25000000000000 22.990 24 Na 0.76814895855494 0.88407447927747 0.75000000000000 22.990 25 Na 0.11592552072253 0.23185104144506 0.75000000000000 22.990 26 Na 0.88407447927747 0.76814895855494 0.25000000000000 22.990 27 Na 0.23185104144506 0.11592552072253 0.25000000000000 22.990 28 Na 0.11592552072253 0.88407447927747 0.75000000000000 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.321185937903934 0.000000000000000 0.000000000000000 b -10.160592968951965 17.598663257251911 0.000000000000000 c 0.000000000000000 0.000000000000000 10.442829959999999 Atomic positions (fractional): 1 K 0.39643441237580 0.10356558762420 0.54179208115264 39.098 > 1 2 K 0.89643441237580 0.10356558762420 0.54179208115264 39.098 > 1 3 K 0.39643441237580 0.60356558762420 0.54179208115264 39.098 > 1 4 K 0.89643441237580 0.60356558762420 0.54179208115264 39.098 > 1 5 K 0.29286882475160 0.39643441237580 0.04179208115264 39.098 > 5 6 K 0.79286882475160 0.39643441237580 0.04179208115264 39.098 > 5 7 K 0.29286882475160 0.89643441237580 0.04179208115264 39.098 > 5 8 K 0.79286882475160 0.89643441237580 0.04179208115264 39.098 > 5 9 K 0.10356558762420 0.20713117524840 0.04179208115264 39.098 > 9 10 K 0.60356558762420 0.20713117524840 0.04179208115264 39.098 > 9 11 K 0.10356558762420 0.70713117524840 0.04179208115264 39.098 > 9 12 K 0.60356558762420 0.70713117524840 0.04179208115264 39.098 > 9 13 K 0.39643441237580 0.29286882475160 0.54179208115264 39.098 > 13 14 K 0.89643441237580 0.29286882475160 0.54179208115264 39.098 > 13 15 K 0.39643441237580 0.79286882475160 0.54179208115264 39.098 > 13 16 K 0.89643441237580 0.79286882475160 0.54179208115264 39.098 > 13 17 K 0.20713117524840 0.10356558762420 0.54179208115264 39.098 > 17 18 K 0.70713117524840 0.10356558762420 0.54179208115264 39.098 > 17 19 K 0.20713117524840 0.60356558762420 0.54179208115264 39.098 > 17 20 K 0.70713117524840 0.60356558762420 0.54179208115264 39.098 > 17 21 K 0.10356558762420 0.39643441237580 0.45820791884736 39.098 > 21 22 K 0.60356558762420 0.39643441237580 0.45820791884736 39.098 > 21 23 K 0.10356558762420 0.89643441237580 0.45820791884736 39.098 > 21 24 K 0.60356558762420 0.89643441237580 0.45820791884736 39.098 > 21 25 K 0.29286882475160 0.39643441237580 0.45820791884736 39.098 > 25 26 K 0.79286882475160 0.39643441237580 0.45820791884736 39.098 > 25 27 K 0.29286882475160 0.89643441237580 0.45820791884736 39.098 > 25 28 K 0.79286882475160 0.89643441237580 0.45820791884736 39.098 > 25 29 K 0.10356558762420 0.39643441237580 0.04179208115264 39.098 > 29 30 K 0.60356558762420 0.39643441237580 0.04179208115264 39.098 > 29 31 K 0.10356558762420 0.89643441237580 0.04179208115264 39.098 > 29 32 K 0.60356558762420 0.89643441237580 0.04179208115264 39.098 > 29 33 K 0.10356558762420 0.20713117524840 0.45820791884736 39.098 > 33 34 K 0.60356558762420 0.20713117524840 0.45820791884736 39.098 > 33 35 K 0.10356558762420 0.70713117524840 0.45820791884736 39.098 > 33 36 K 0.60356558762420 0.70713117524840 0.45820791884736 39.098 > 33 37 K 0.39643441237580 0.29286882475160 0.95820791884736 39.098 > 37 38 K 0.89643441237580 0.29286882475160 0.95820791884736 39.098 > 37 39 K 0.39643441237580 0.79286882475160 0.95820791884736 39.098 > 37 40 K 0.89643441237580 0.79286882475160 0.95820791884736 39.098 > 37 41 K 0.39643441237580 0.10356558762420 0.95820791884736 39.098 > 41 42 K 0.89643441237580 0.10356558762420 0.95820791884736 39.098 > 41 43 K 0.39643441237580 0.60356558762420 0.95820791884736 39.098 > 41 44 K 0.89643441237580 0.60356558762420 0.95820791884736 39.098 > 41 45 K 0.20713117524840 0.10356558762420 0.95820791884736 39.098 > 45 46 K 0.70713117524840 0.10356558762420 0.95820791884736 39.098 > 45 47 K 0.20713117524840 0.60356558762420 0.95820791884736 39.098 > 45 48 K 0.70713117524840 0.60356558762420 0.95820791884736 39.098 > 45 49 Al 0.33333333333333 0.16666666666667 0.25000000000000 26.982 > 49 50 Al 0.83333333333333 0.16666666666667 0.25000000000000 26.982 > 49 51 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 49 52 Al 0.83333333333333 0.66666666666667 0.25000000000000 26.982 > 49 53 Al 0.16666666666667 0.33333333333333 0.75000000000000 26.982 > 53 54 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 53 55 Al 0.16666666666667 0.83333333333333 0.75000000000000 26.982 > 53 56 Al 0.66666666666667 0.83333333333333 0.75000000000000 26.982 > 53 57 Sb 0.48177761040449 0.24088880520225 0.25000000000000 121.760 > 57 58 Sb 0.98177761040449 0.24088880520225 0.25000000000000 121.760 > 57 59 Sb 0.48177761040449 0.74088880520225 0.25000000000000 121.760 > 57 60 Sb 0.98177761040449 0.74088880520225 0.25000000000000 121.760 > 57 61 Sb 0.24088880520225 0.48177761040449 0.75000000000000 121.760 > 61 62 Sb 0.74088880520225 0.48177761040449 0.75000000000000 121.760 > 61 63 Sb 0.24088880520225 0.98177761040449 0.75000000000000 121.760 > 61 64 Sb 0.74088880520225 0.98177761040449 0.75000000000000 121.760 > 61 65 Sb 0.24088880520225 0.25911119479775 0.75000000000000 121.760 > 65 66 Sb 0.74088880520225 0.25911119479775 0.75000000000000 121.760 > 65 67 Sb 0.24088880520225 0.75911119479775 0.75000000000000 121.760 > 65 68 Sb 0.74088880520225 0.75911119479775 0.75000000000000 121.760 > 65 69 Sb 0.25911119479775 0.24088880520225 0.25000000000000 121.760 > 69 70 Sb 0.75911119479775 0.24088880520225 0.25000000000000 121.760 > 69 71 Sb 0.25911119479775 0.74088880520225 0.25000000000000 121.760 > 69 72 Sb 0.75911119479775 0.74088880520225 0.25000000000000 121.760 > 69 73 Sb 0.25911119479775 0.01822238959551 0.25000000000000 121.760 > 73 74 Sb 0.75911119479775 0.01822238959551 0.25000000000000 121.760 > 73 75 Sb 0.25911119479775 0.51822238959551 0.25000000000000 121.760 > 73 76 Sb 0.75911119479775 0.51822238959551 0.25000000000000 121.760 > 73 77 Sb 0.01822238959551 0.25911119479775 0.75000000000000 121.760 > 77 78 Sb 0.51822238959551 0.25911119479775 0.75000000000000 121.760 > 77 79 Sb 0.01822238959551 0.75911119479775 0.75000000000000 121.760 > 77 80 Sb 0.51822238959551 0.75911119479775 0.75000000000000 121.760 > 77 81 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 81 82 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 81 83 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 81 84 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 81 85 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 85 86 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 85 87 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 85 88 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 85 89 Na 0.44203723963873 0.05796276036126 0.25000000000000 22.990 > 89 90 Na 0.94203723963873 0.05796276036126 0.25000000000000 22.990 > 89 91 Na 0.44203723963873 0.55796276036127 0.25000000000000 22.990 > 89 92 Na 0.94203723963873 0.55796276036127 0.25000000000000 22.990 > 89 93 Na 0.38407447927747 0.44203723963873 0.75000000000000 22.990 > 93 94 Na 0.88407447927747 0.44203723963873 0.75000000000000 22.990 > 93 95 Na 0.38407447927747 0.94203723963873 0.75000000000000 22.990 > 93 96 Na 0.88407447927747 0.94203723963873 0.75000000000000 22.990 > 93 97 Na 0.05796276036126 0.11592552072253 0.75000000000000 22.990 > 97 98 Na 0.55796276036127 0.11592552072253 0.75000000000000 22.990 > 97 99 Na 0.05796276036126 0.61592552072253 0.75000000000000 22.990 > 97 100 Na 0.55796276036127 0.61592552072253 0.75000000000000 22.990 > 97 101 Na 0.44203723963873 0.38407447927747 0.25000000000000 22.990 > 101 102 Na 0.94203723963873 0.38407447927747 0.25000000000000 22.990 > 101 103 Na 0.44203723963873 0.88407447927747 0.25000000000000 22.990 > 101 104 Na 0.94203723963873 0.88407447927747 0.25000000000000 22.990 > 101 105 Na 0.11592552072253 0.05796276036126 0.25000000000000 22.990 > 105 106 Na 0.61592552072253 0.05796276036126 0.25000000000000 22.990 > 105 107 Na 0.11592552072253 0.55796276036127 0.25000000000000 22.990 > 105 108 Na 0.61592552072253 0.55796276036127 0.25000000000000 22.990 > 105 109 Na 0.05796276036126 0.44203723963873 0.75000000000000 22.990 > 109 110 Na 0.55796276036127 0.44203723963873 0.75000000000000 22.990 > 109 111 Na 0.05796276036126 0.94203723963873 0.75000000000000 22.990 > 109 112 Na 0.55796276036127 0.94203723963873 0.75000000000000 22.990 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.4139707 -0.0000000 0.0000000 0.0000000 11.4139707 0.0000000 0.0000000 0.0000000 7.9356900 -------------------------- Born effective charges -------------------------- 1 K 1.0477799 0.0980530 0.2470418 0.0980530 1.1610017 -0.1426297 0.1137972 -0.0657009 1.1264632 2 K 1.0477799 -0.0980530 0.2470418 -0.0980530 1.1610017 0.1426297 0.1137972 0.0657009 1.1264632 3 K 1.2176126 0.0000000 -0.0000000 0.0000000 0.9911690 -0.2852593 0.0000000 -0.1314017 1.1264632 4 K 1.2176126 0.0000000 0.0000000 0.0000000 0.9911690 0.2852593 0.0000000 0.1314017 1.1264632 5 K 1.0477799 -0.0980530 -0.2470418 -0.0980530 1.1610017 -0.1426297 -0.1137972 -0.0657009 1.1264632 6 K 1.0477799 0.0980530 0.2470418 0.0980530 1.1610017 -0.1426297 0.1137972 -0.0657009 1.1264632 7 K 1.0477799 -0.0980530 -0.2470418 -0.0980530 1.1610017 -0.1426297 -0.1137972 -0.0657009 1.1264632 8 K 1.0477799 0.0980530 -0.2470418 0.0980530 1.1610017 0.1426297 -0.1137972 0.0657009 1.1264632 9 K 1.2176126 0.0000000 0.0000000 0.0000000 0.9911690 0.2852593 0.0000000 0.1314017 1.1264632 10 K 1.2176126 0.0000000 -0.0000000 0.0000000 0.9911690 -0.2852593 0.0000000 -0.1314017 1.1264632 11 K 1.0477799 0.0980530 -0.2470418 0.0980530 1.1610017 0.1426297 -0.1137972 0.0657009 1.1264632 12 K 1.0477799 -0.0980530 0.2470418 -0.0980530 1.1610017 0.1426297 0.1137972 0.0657009 1.1264632 13 Al 2.3716289 0.0000000 0.0000000 0.0000000 2.3716289 0.0000000 0.0000000 0.0000000 -1.3247869 14 Al 2.3716289 0.0000000 0.0000000 0.0000000 2.3716289 0.0000000 0.0000000 0.0000000 -1.3247869 15 Sb -3.6873809 -0.7446106 0.0000000 -0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 16 Sb -2.3976775 -0.0000000 0.0000000 0.0000000 -4.1172821 0.0000000 0.0000000 0.0000000 -1.6844066 17 Sb -3.6873809 0.7446106 0.0000000 0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 18 Sb -3.6873809 0.7446106 0.0000000 0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 19 Sb -2.3976775 -0.0000000 0.0000000 0.0000000 -4.1172821 0.0000000 0.0000000 0.0000000 -1.6844066 20 Sb -3.6873809 -0.7446106 0.0000000 -0.7446106 -2.8275786 0.0000000 0.0000000 0.0000000 -1.6844066 21 Sb -2.5882409 0.0000000 0.0000000 0.0000000 -2.5882409 0.0000000 0.0000000 0.0000000 -3.8503244 22 Sb -2.5882409 0.0000000 0.0000000 0.0000000 -2.5882409 0.0000000 0.0000000 0.0000000 -3.8503244 23 Na 1.3466668 -0.3910357 0.0000000 -0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 24 Na 1.3466668 0.3910357 0.0000000 0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 25 Na 0.6693731 0.0000000 0.0000000 0.0000000 1.5724314 0.0000000 0.0000000 0.0000000 1.1565173 26 Na 0.6693731 0.0000000 0.0000000 0.0000000 1.5724314 0.0000000 0.0000000 0.0000000 1.1565173 27 Na 1.3466668 0.3910357 0.0000000 0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 28 Na 1.3466668 -0.3910357 0.0000000 -0.3910357 0.8951377 0.0000000 0.0000000 0.0000000 1.1565173 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000011 (xxy) -0.00000011 (xxy) -0.00000011 (xyx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 315, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/21) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 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 1.118 ( 0.000 0.000 0.000) 0.000 1.118 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 5.163 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.403 ( 0.000 0.000 0.000) 0.000 9.581 ( 0.000 0.000 0.000) 0.000 9.581 ( 0.000 0.000 0.000) 0.000 9.844 ( 0.000 0.000 0.000) 0.000 9.844 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/21) ======================= q-point: ( 0.17 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 14.761 8.522 0.000) 17.045 0.372 ( 16.738 9.664 0.000) 19.327 0.660 ( 29.144 16.826 0.000) 33.652 1.108 ( -0.860 -0.497 0.000) 0.993 1.119 ( -0.404 -0.233 0.000) 0.466 1.393 ( -3.211 -1.854 0.000) 3.708 1.472 ( 4.882 2.819 0.000) 5.638 1.492 ( 3.137 1.811 0.000) 3.623 1.609 ( -2.292 -1.323 0.000) 2.646 1.626 ( 1.889 1.091 0.000) 2.181 1.630 ( -0.163 -0.094 0.000) 0.189 1.665 ( -1.860 -1.074 0.000) 2.148 1.761 ( 3.686 2.128 0.000) 4.256 1.797 ( -4.230 -2.442 0.000) 4.885 1.839 ( 2.028 1.171 0.000) 2.341 1.864 ( -1.314 -0.759 0.000) 1.517 1.982 ( 5.972 3.448 0.000) 6.895 2.038 ( 3.905 2.255 0.000) 4.510 2.131 ( 4.589 2.650 0.000) 5.299 2.179 ( 2.338 1.350 0.000) 2.700 2.214 ( 5.070 2.927 0.000) 5.854 2.216 ( 1.184 0.683 0.000) 1.367 2.246 ( -1.813 -1.047 0.000) 2.093 2.272 ( 4.508 2.603 0.000) 5.206 2.283 ( -2.710 -1.565 0.000) 3.129 2.290 ( -3.363 -1.941 0.000) 3.883 2.300 ( -0.952 -0.549 0.000) 1.099 2.306 ( 0.018 0.011 0.000) 0.021 2.343 ( 0.676 0.390 0.000) 0.780 2.502 ( -3.548 -2.048 0.000) 4.097 2.518 ( -0.955 -0.551 0.000) 1.102 2.537 ( 1.084 0.626 0.000) 1.252 2.547 ( -3.240 -1.870 0.000) 3.741 2.558 ( -3.216 -1.857 0.000) 3.713 2.576 ( 0.675 0.390 0.000) 0.780 2.648 ( 0.456 0.263 0.000) 0.526 2.691 ( -1.044 -0.603 0.000) 1.205 2.698 ( -3.478 -2.008 0.000) 4.016 2.705 ( -2.422 -1.399 0.000) 2.797 2.711 ( 1.336 0.771 0.000) 1.543 2.728 ( -1.053 -0.608 0.000) 1.216 2.778 ( 5.459 3.152 0.000) 6.304 2.823 ( -1.331 -0.769 0.000) 1.537 2.933 ( 1.382 0.798 0.000) 1.595 2.961 ( -6.453 -3.725 0.000) 7.451 2.988 ( -2.318 -1.338 0.000) 2.676 3.115 ( -1.498 -0.865 0.000) 1.729 3.151 ( -5.725 -3.305 0.000) 6.610 3.191 ( 2.195 1.267 0.000) 2.534 3.204 ( -2.892 -1.669 0.000) 3.339 3.241 ( -0.612 -0.353 0.000) 0.707 3.273 ( 1.293 0.746 0.000) 1.493 3.336 ( -8.178 -4.722 0.000) 9.443 3.358 ( -4.534 -2.618 0.000) 5.235 3.406 ( -1.825 -1.053 0.000) 2.107 3.446 ( 2.324 1.342 0.000) 2.683 3.489 ( 1.056 0.610 0.000) 1.219 3.541 ( 6.818 3.936 0.000) 7.873 3.546 ( -2.551 -1.473 0.000) 2.946 3.639 ( 0.629 0.363 0.000) 0.727 3.662 ( -0.976 -0.564 0.000) 1.127 3.763 ( 4.900 2.829 0.000) 5.658 3.847 ( 7.457 4.305 0.000) 8.611 4.008 ( 0.081 0.047 0.000) 0.093 4.242 ( -2.362 -1.364 0.000) 2.727 4.261 ( 0.239 0.138 0.000) 0.276 4.283 ( -0.801 -0.463 0.000) 0.925 4.367 ( -2.719 -1.570 0.000) 3.140 4.384 ( 2.037 1.176 0.000) 2.352 4.427 ( 2.259 1.304 0.000) 2.609 4.543 ( -0.173 -0.100 0.000) 0.200 4.546 ( -0.088 -0.051 0.000) 0.102 4.588 ( -0.449 -0.259 0.000) 0.518 4.600 ( 0.967 0.558 0.000) 1.117 4.609 ( 1.220 0.704 0.000) 1.408 4.747 ( -3.775 -2.180 0.000) 4.359 4.869 ( 1.137 0.657 0.000) 1.313 5.168 ( 0.520 0.300 0.000) 0.600 5.342 ( -1.351 -0.780 0.000) 1.559 5.382 ( -1.744 -1.007 0.000) 2.014 9.567 ( -1.109 -0.640 0.000) 1.280 9.753 ( 1.848 1.067 0.000) 2.134 9.815 ( -2.457 -1.418 0.000) 2.837 9.855 ( 0.833 0.481 0.000) 0.962 ======================= Grid point 2 (3/21) ======================= q-point: ( 0.33 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 12.819 7.401 0.000) 14.802 0.721 ( 14.728 8.503 0.000) 17.007 1.074 ( -4.207 -2.429 0.000) 4.857 1.089 ( -0.711 -0.410 0.000) 0.821 1.251 ( 24.229 13.988 0.000) 27.977 1.274 ( -7.302 -4.216 0.000) 8.431 1.557 ( -1.982 -1.144 0.000) 2.289 1.557 ( 2.237 1.291 0.000) 2.583 1.559 ( 1.116 0.644 0.000) 1.288 1.635 ( 0.510 0.294 0.000) 0.588 1.658 ( 0.776 0.448 0.000) 0.896 1.704 ( -3.329 -1.922 0.000) 3.844 1.727 ( 8.523 4.921 0.000) 9.842 1.834 ( -1.417 -0.818 0.000) 1.636 1.839 ( 2.084 1.203 0.000) 2.406 1.910 ( 3.746 2.162 0.000) 4.325 2.091 ( 2.053 1.186 0.000) 2.371 2.123 ( -6.419 -3.706 0.000) 7.412 2.139 ( 3.969 2.292 0.000) 4.583 2.165 ( -6.736 -3.889 0.000) 7.778 2.209 ( 3.282 1.895 0.000) 3.790 2.248 ( -0.770 -0.444 0.000) 0.889 2.264 ( 3.901 2.252 0.000) 4.504 2.295 ( 1.620 0.935 0.000) 1.871 2.298 ( 2.716 1.568 0.000) 3.136 2.300 ( 2.180 1.259 0.000) 2.518 2.342 ( 4.260 2.460 0.000) 4.920 2.371 ( 2.806 1.620 0.000) 3.240 2.390 ( 3.675 2.122 0.000) 4.243 2.454 ( -1.031 -0.595 0.000) 1.190 2.485 ( -1.064 -0.614 0.000) 1.229 2.492 ( -2.554 -1.474 0.000) 2.949 2.515 ( -0.086 -0.050 0.000) 0.100 2.523 ( -0.712 -0.411 0.000) 0.822 2.603 ( 0.878 0.507 0.000) 1.014 2.613 ( -3.486 -2.013 0.000) 4.025 2.633 ( -4.182 -2.414 0.000) 4.829 2.647 ( -0.477 -0.275 0.000) 0.551 2.666 ( -3.935 -2.272 0.000) 4.544 2.686 ( 1.326 0.766 0.000) 1.531 2.694 ( -5.871 -3.389 0.000) 6.779 2.774 ( -3.160 -1.824 0.000) 3.649 2.797 ( -4.451 -2.570 0.000) 5.139 2.870 ( 0.901 0.520 0.000) 1.040 2.915 ( -3.171 -1.831 0.000) 3.662 2.956 ( -0.495 -0.286 0.000) 0.571 3.067 ( -1.812 -1.046 0.000) 2.092 3.074 ( -0.680 -0.392 0.000) 0.785 3.178 ( -3.574 -2.064 0.000) 4.127 3.189 ( 0.404 0.233 0.000) 0.467 3.231 ( -0.256 -0.148 0.000) 0.295 3.252 ( 1.627 0.939 0.000) 1.878 3.269 ( -2.412 -1.393 0.000) 2.785 3.297 ( 0.764 0.441 0.000) 0.882 3.348 ( -3.414 -1.971 0.000) 3.942 3.486 ( -2.726 -1.574 0.000) 3.148 3.494 ( 1.764 1.019 0.000) 2.037 3.521 ( 2.023 1.168 0.000) 2.336 3.622 ( -1.734 -1.001 0.000) 2.002 3.660 ( 1.112 0.642 0.000) 1.283 3.662 ( 3.965 2.289 0.000) 4.579 3.881 ( 4.148 2.395 0.000) 4.790 3.988 ( -1.412 -0.815 0.000) 1.630 4.001 ( 6.425 3.710 0.000) 7.420 4.179 ( -2.806 -1.620 0.000) 3.240 4.273 ( -0.073 -0.042 0.000) 0.084 4.285 ( -4.447 -2.567 0.000) 5.135 4.285 ( 1.692 0.977 0.000) 1.954 4.416 ( 0.547 0.316 0.000) 0.631 4.482 ( 2.644 1.526 0.000) 3.053 4.544 ( 0.208 0.120 0.000) 0.240 4.547 ( 0.191 0.110 0.000) 0.220 4.574 ( -0.750 -0.433 0.000) 0.866 4.623 ( 0.983 0.568 0.000) 1.135 4.632 ( 0.754 0.435 0.000) 0.871 4.644 ( -5.048 -2.914 0.000) 5.829 4.899 ( 1.316 0.760 0.000) 1.520 5.185 ( 0.924 0.534 0.000) 1.067 5.309 ( -1.483 -0.856 0.000) 1.712 5.338 ( -1.912 -1.104 0.000) 2.208 9.541 ( -1.005 -0.580 0.000) 1.161 9.754 ( -2.588 -1.494 0.000) 2.988 9.802 ( 2.407 1.390 0.000) 2.779 9.869 ( 0.201 0.116 0.000) 0.233 ======================= Grid point 3 (4/21) ======================= q-point: (-0.50 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -0.000 -0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.534 ( -0.000 -0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.953 ( -0.000 -0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.368 ( -0.000 -0.000 0.000) 0.000 2.372 ( -0.000 -0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.429 ( -0.000 -0.000 0.000) 0.000 2.438 ( -0.000 -0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.456 ( -0.000 -0.000 0.000) 0.000 2.471 ( -0.000 -0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.531 ( -0.000 -0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.586 ( -0.000 -0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.773 ( -0.000 -0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.953 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.449 ( -0.000 -0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.976 ( 0.000 0.000 0.000) 0.000 4.097 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.204 ( -0.000 -0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.412 ( -0.000 -0.000 0.000) 0.000 4.540 ( -0.000 -0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.561 ( -0.000 -0.000 0.000) 0.000 4.635 ( 0.000 0.000 0.000) 0.000 4.640 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.289 ( -0.000 -0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 9.530 ( 0.000 0.000 0.000) 0.000 9.722 ( 0.000 0.000 0.000) 0.000 9.839 ( 0.000 0.000 0.000) 0.000 9.864 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/21) ======================= q-point: ( 0.17 0.17 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 7.801 13.512 0.000) 15.602 0.656 ( 9.992 17.307 0.000) 19.985 1.080 ( -1.188 -2.059 0.000) 2.377 1.083 ( 13.684 23.701 0.000) 27.368 1.112 ( -0.663 -1.148 0.000) 1.326 1.423 ( -0.836 -1.449 0.000) 1.673 1.429 ( 0.275 0.476 0.000) 0.550 1.559 ( 1.625 2.814 0.000) 3.250 1.593 ( -0.475 -0.822 0.000) 0.949 1.611 ( -0.350 -0.607 0.000) 0.700 1.648 ( 0.416 0.720 0.000) 0.832 1.696 ( 2.815 4.875 0.000) 5.630 1.719 ( -3.092 -5.356 0.000) 6.184 1.802 ( -1.195 -2.069 0.000) 2.390 1.819 ( 2.148 3.721 0.000) 4.296 1.933 ( 2.821 4.886 0.000) 5.642 2.092 ( 2.207 3.823 0.000) 4.415 2.100 ( 4.119 7.134 0.000) 8.238 2.154 ( -3.340 -5.785 0.000) 6.679 2.179 ( -0.708 -1.226 0.000) 1.416 2.228 ( -0.015 -0.026 0.000) 0.030 2.229 ( -2.108 -3.651 0.000) 4.216 2.246 ( 0.646 1.119 0.000) 1.292 2.276 ( -0.321 -0.556 0.000) 0.642 2.279 ( 3.387 5.866 0.000) 6.773 2.312 ( 1.080 1.871 0.000) 2.160 2.313 ( 3.206 5.552 0.000) 6.411 2.359 ( 0.903 1.565 0.000) 1.807 2.367 ( 2.950 5.109 0.000) 5.900 2.447 ( -1.345 -2.330 0.000) 2.690 2.476 ( -1.888 -3.270 0.000) 3.776 2.507 ( -0.340 -0.589 0.000) 0.680 2.535 ( -0.816 -1.413 0.000) 1.632 2.554 ( -0.118 -0.204 0.000) 0.236 2.594 ( 1.103 1.911 0.000) 2.206 2.636 ( -2.580 -4.468 0.000) 5.159 2.651 ( -0.697 -1.207 0.000) 1.393 2.671 ( -1.423 -2.464 0.000) 2.845 2.688 ( -1.174 -2.034 0.000) 2.349 2.700 ( 0.257 0.445 0.000) 0.514 2.716 ( -1.005 -1.740 0.000) 2.009 2.787 ( 0.459 0.794 0.000) 0.917 2.836 ( 0.433 0.750 0.000) 0.866 2.852 ( -4.708 -8.155 0.000) 9.417 2.904 ( -3.017 -5.226 0.000) 6.035 2.928 ( -1.597 -2.766 0.000) 3.194 3.065 ( -2.920 -5.058 0.000) 5.840 3.077 ( -1.651 -2.859 0.000) 3.301 3.196 ( 0.807 1.397 0.000) 1.614 3.205 ( -3.093 -5.357 0.000) 6.186 3.228 ( 1.220 2.113 0.000) 2.440 3.240 ( 0.031 0.053 0.000) 0.062 3.306 ( 1.193 2.066 0.000) 2.386 3.346 ( -1.441 -2.496 0.000) 2.882 3.374 ( -0.893 -1.546 0.000) 1.786 3.449 ( -0.098 -0.170 0.000) 0.196 3.471 ( 0.655 1.135 0.000) 1.310 3.554 ( -1.015 -1.758 0.000) 2.030 3.569 ( -0.197 -0.341 0.000) 0.393 3.639 ( 2.966 5.137 0.000) 5.931 3.698 ( -0.257 -0.446 0.000) 0.515 3.851 ( 3.340 5.785 0.000) 6.680 3.961 ( 3.232 5.597 0.000) 6.463 3.989 ( -0.602 -1.043 0.000) 1.204 4.201 ( -1.563 -2.707 0.000) 3.126 4.261 ( -1.359 -2.354 0.000) 2.718 4.277 ( 0.977 1.692 0.000) 1.954 4.343 ( -0.349 -0.605 0.000) 0.699 4.416 ( 1.024 1.774 0.000) 2.049 4.444 ( 0.387 0.671 0.000) 0.775 4.543 ( 0.139 0.241 0.000) 0.278 4.547 ( 0.004 0.007 0.000) 0.008 4.578 ( -0.242 -0.419 0.000) 0.484 4.621 ( 0.627 1.087 0.000) 1.255 4.622 ( 0.405 0.701 0.000) 0.809 4.673 ( -3.049 -5.280 0.000) 6.097 4.890 ( 0.787 1.362 0.000) 1.573 5.181 ( 0.596 1.033 0.000) 1.193 5.318 ( -0.922 -1.598 0.000) 1.845 5.349 ( -1.319 -2.285 0.000) 2.638 9.560 ( 0.010 0.018 0.000) 0.021 9.761 ( -0.375 -0.649 0.000) 0.749 9.797 ( 0.055 0.095 0.000) 0.110 9.855 ( -0.300 -0.519 0.000) 0.599 ======================= Grid point 9 (6/21) ======================= q-point: ( 0.33 0.17 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 7.178 8.402 0.000) 11.051 0.967 ( 7.339 15.853 0.000) 17.470 1.019 ( -4.504 -2.163 0.000) 4.996 1.078 ( -0.628 -1.561 0.000) 1.682 1.252 ( -11.380 1.581 0.000) 11.489 1.467 ( 10.808 -3.448 0.000) 11.345 1.538 ( 6.937 5.853 0.000) 9.076 1.571 ( -2.384 2.590 0.000) 3.521 1.596 ( 0.047 3.580 0.000) 3.580 1.620 ( 0.903 -2.170 0.000) 2.350 1.648 ( 0.548 -2.423 0.000) 2.484 1.656 ( 0.475 -0.553 0.000) 0.729 1.760 ( 0.760 -5.081 0.000) 5.138 1.824 ( 2.949 3.290 0.000) 4.418 1.879 ( 2.635 4.580 0.000) 5.284 2.011 ( -0.088 5.775 0.000) 5.776 2.028 ( -4.298 -3.463 0.000) 5.519 2.116 ( -3.291 -4.396 0.000) 5.492 2.137 ( -2.476 -4.833 0.000) 5.431 2.145 ( -0.473 2.567 0.000) 2.610 2.157 ( -1.559 0.884 0.000) 1.792 2.262 ( 0.404 -0.557 0.000) 0.688 2.272 ( 5.255 -1.228 0.000) 5.397 2.305 ( 1.938 1.154 0.000) 2.255 2.362 ( -0.476 1.048 0.000) 1.151 2.383 ( 3.494 3.804 0.000) 5.165 2.390 ( 0.863 2.700 0.000) 2.835 2.409 ( 1.469 0.751 0.000) 1.650 2.411 ( 2.931 1.611 0.000) 3.345 2.453 ( 0.167 3.934 0.000) 3.937 2.481 ( -0.815 1.544 0.000) 1.746 2.502 ( 0.392 1.722 0.000) 1.766 2.527 ( 1.592 1.831 0.000) 2.426 2.541 ( -0.332 0.543 0.000) 0.636 2.573 ( -0.399 0.195 0.000) 0.444 2.593 ( -6.177 -1.131 0.000) 6.280 2.605 ( -3.152 -3.096 0.000) 4.418 2.619 ( 0.322 0.361 0.000) 0.483 2.650 ( -8.948 -1.429 0.000) 9.061 2.677 ( 1.062 3.519 0.000) 3.675 2.697 ( 0.696 -0.264 0.000) 0.744 2.719 ( 2.163 -5.810 0.000) 6.199 2.749 ( -4.383 -0.563 0.000) 4.419 2.831 ( -0.463 -5.961 0.000) 5.979 2.853 ( -3.028 -1.284 0.000) 3.289 2.853 ( 3.961 -8.661 0.000) 9.523 2.980 ( 2.958 -7.837 0.000) 8.376 3.056 ( 1.185 -1.262 0.000) 1.731 3.153 ( -1.321 0.847 0.000) 1.569 3.226 ( 0.133 2.165 0.000) 2.169 3.240 ( -0.533 0.619 0.000) 0.817 3.256 ( 1.039 -1.152 0.000) 1.551 3.300 ( -1.872 -0.247 0.000) 1.889 3.337 ( -1.091 3.873 0.000) 4.024 3.345 ( -3.484 4.397 0.000) 5.610 3.467 ( 0.503 0.203 0.000) 0.542 3.485 ( 1.544 -2.001 0.000) 2.528 3.532 ( 1.966 -3.005 0.000) 3.591 3.579 ( -0.391 1.782 0.000) 1.824 3.691 ( -0.278 0.207 0.000) 0.347 3.710 ( 1.043 2.226 0.000) 2.458 3.911 ( -0.504 -0.041 0.000) 0.505 3.948 ( 1.639 -2.290 0.000) 2.815 4.086 ( 3.138 4.276 0.000) 5.304 4.156 ( -1.261 -0.722 0.000) 1.453 4.202 ( -1.674 -3.518 0.000) 3.896 4.324 ( 0.518 3.785 0.000) 3.820 4.335 ( -2.056 3.484 0.000) 4.045 4.419 ( -1.298 -0.159 0.000) 1.307 4.482 ( 4.496 -1.261 0.000) 4.670 4.545 ( -0.048 -0.042 0.000) 0.064 4.549 ( 0.245 -0.199 0.000) 0.315 4.567 ( -3.155 -5.102 0.000) 5.999 4.576 ( -0.478 1.063 0.000) 1.165 4.629 ( 0.469 -0.599 0.000) 0.761 4.638 ( 0.264 0.504 0.000) 0.569 4.912 ( 0.534 0.537 0.000) 0.757 5.204 ( 0.433 1.422 0.000) 1.486 5.291 ( -0.680 -0.835 0.000) 1.077 5.308 ( -0.578 -1.877 0.000) 1.964 9.564 ( -1.347 2.832 0.000) 3.136 9.745 ( -1.153 0.807 0.000) 1.407 9.807 ( 1.275 -1.118 0.000) 1.696 9.840 ( 0.845 -2.970 0.000) 3.088 ======================= Grid point 15 (7/21) ======================= q-point: ( 0.33 0.33 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -0.000 -0.000 0.000) 0.000 1.026 ( -1.519 -2.631 0.000) 3.038 1.026 ( 1.519 2.631 0.000) 3.038 1.256 ( -5.240 -9.075 0.000) 10.479 1.256 ( 5.240 9.075 0.000) 10.479 1.299 ( -0.000 -0.000 0.000) 0.000 1.583 ( -0.000 -0.000 0.000) 0.000 1.595 ( -0.000 -0.000 0.000) 0.000 1.631 ( -0.460 -0.796 0.000) 0.920 1.631 ( 0.460 0.796 0.000) 0.920 1.648 ( -0.860 -1.490 0.000) 1.721 1.648 ( 0.860 1.490 0.000) 1.721 1.678 ( -0.000 -0.000 0.000) 0.000 1.917 ( -1.135 -1.965 0.000) 2.269 1.917 ( 1.135 1.965 0.000) 2.269 1.976 ( -0.000 -0.000 0.000) 0.000 2.078 ( -2.305 -3.992 0.000) 4.609 2.078 ( 2.305 3.992 0.000) 4.609 2.103 ( -1.911 -3.310 0.000) 3.823 2.103 ( 1.911 3.310 0.000) 3.823 2.219 ( 0.000 0.000 0.000) 0.000 2.238 ( -0.000 -0.000 0.000) 0.000 2.272 ( -1.180 -2.044 0.000) 2.361 2.272 ( 1.180 2.044 0.000) 2.361 2.367 ( -0.000 -0.000 0.000) 0.000 2.398 ( -0.396 -0.687 0.000) 0.793 2.398 ( 0.396 0.687 0.000) 0.793 2.435 ( -0.000 -0.000 0.000) 0.000 2.450 ( -0.717 -1.242 0.000) 1.435 2.450 ( 0.717 1.242 0.000) 1.435 2.552 ( -0.000 -0.000 0.000) 0.000 2.559 ( -0.208 -0.361 0.000) 0.417 2.559 ( 0.208 0.361 0.000) 0.417 2.580 ( 0.000 0.000 0.000) 0.000 2.598 ( -2.039 -3.532 0.000) 4.079 2.598 ( 2.039 3.532 0.000) 4.079 2.613 ( 0.000 0.000 0.000) 0.000 2.622 ( -1.485 -2.573 0.000) 2.971 2.622 ( 1.485 2.573 0.000) 2.971 2.634 ( -2.533 -4.388 0.000) 5.066 2.634 ( 2.533 4.388 0.000) 5.066 2.708 ( -0.000 -0.000 0.000) 0.000 2.722 ( -0.000 -0.000 0.000) 0.000 2.745 ( -0.000 -0.000 0.000) 0.000 2.820 ( -3.203 -5.548 0.000) 6.406 2.820 ( 3.203 5.548 0.000) 6.406 2.854 ( 0.000 0.000 0.000) 0.000 3.044 ( -0.000 -0.000 0.000) 0.000 3.198 ( -1.757 -3.043 0.000) 3.514 3.198 ( 1.757 3.043 0.000) 3.514 3.246 ( -0.036 -0.063 0.000) 0.073 3.246 ( 0.036 0.063 0.000) 0.073 3.301 ( -0.000 -0.000 0.000) 0.000 3.423 ( -2.193 -3.798 0.000) 4.385 3.423 ( 2.193 3.798 0.000) 4.385 3.442 ( -2.503 -4.335 0.000) 5.006 3.442 ( 2.503 4.335 0.000) 5.006 3.478 ( 0.000 0.000 0.000) 0.000 3.652 ( -2.029 -3.515 0.000) 4.059 3.652 ( 2.029 3.515 0.000) 4.059 3.733 ( -0.000 -0.000 0.000) 0.000 3.913 ( -0.666 -1.154 0.000) 1.332 3.913 ( 0.666 1.154 0.000) 1.332 4.130 ( -0.000 -0.000 0.000) 0.000 4.158 ( -0.495 -0.858 0.000) 0.991 4.158 ( 0.495 0.858 0.000) 0.991 4.394 ( 0.000 0.000 0.000) 0.000 4.395 ( -0.956 -1.655 0.000) 1.911 4.395 ( 0.956 1.655 0.000) 1.911 4.474 ( -1.370 -2.372 0.000) 2.739 4.474 ( 1.370 2.372 0.000) 2.739 4.544 ( -0.045 -0.078 0.000) 0.090 4.544 ( 0.045 0.078 0.000) 0.090 4.605 ( -0.836 -1.448 0.000) 1.672 4.605 ( 0.836 1.448 0.000) 1.672 4.644 ( -0.000 -0.000 0.000) 0.000 4.918 ( -0.000 -0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.282 ( -0.042 -0.072 0.000) 0.083 5.282 ( 0.042 0.072 0.000) 0.083 9.609 ( -0.000 -0.000 0.000) 0.000 9.780 ( -0.000 -0.000 0.000) 0.000 9.782 ( -0.449 -0.778 0.000) 0.899 9.782 ( 0.449 0.778 0.000) 0.899 ======================= Grid point 43 (8/21) ======================= q-point: ( 0.00 0.00 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 0.000 0.000 18.159) 18.159 0.353 ( 0.000 -0.000 18.159) 18.159 0.661 ( 0.000 0.000 33.241) 33.241 1.128 ( -0.000 -0.000 -0.928) 0.928 1.128 ( -0.000 0.000 -0.928) 0.928 1.372 ( 0.000 0.000 -5.174) 5.174 1.372 ( 0.000 0.000 -5.174) 5.174 1.405 ( -0.000 0.000 1.435) 1.435 1.567 ( -0.000 -0.000 -2.849) 2.849 1.586 ( 0.000 0.000 -4.094) 4.094 1.586 ( 0.000 -0.000 -4.094) 4.094 1.742 ( 0.000 0.000 2.758) 2.758 1.742 ( 0.000 0.000 2.758) 2.758 1.858 ( 0.000 0.000 1.108) 1.108 1.858 ( 0.000 0.000 1.108) 1.108 1.919 ( 0.000 0.000 2.487) 2.487 1.920 ( 0.000 -0.000 -7.786) 7.786 1.947 ( 0.000 0.000 4.618) 4.618 2.047 ( 0.000 0.000 -1.021) 1.021 2.188 ( -0.000 0.000 2.966) 2.966 2.188 ( -0.000 -0.000 2.966) 2.966 2.218 ( 0.000 0.000 1.454) 1.454 2.218 ( 0.000 -0.000 1.454) 1.454 2.266 ( 0.000 0.000 -0.273) 0.273 2.266 ( -0.000 0.000 -0.273) 0.273 2.285 ( 0.000 0.000 -0.499) 0.499 2.285 ( 0.000 0.000 -0.499) 0.499 2.398 ( -0.000 0.000 -7.812) 7.812 2.403 ( 0.000 0.000 4.782) 4.782 2.403 ( 0.000 -0.000 4.782) 4.782 2.503 ( -0.000 0.000 -5.009) 5.009 2.503 ( 0.000 0.000 -5.009) 5.009 2.572 ( 0.000 -0.000 -3.258) 3.258 2.572 ( 0.000 0.000 -3.258) 3.258 2.583 ( 0.000 -0.000 2.556) 2.556 2.660 ( -0.000 0.000 3.177) 3.177 2.662 ( 0.000 0.000 -2.338) 2.338 2.662 ( 0.000 -0.000 -2.338) 2.338 2.757 ( -0.000 0.000 4.689) 4.689 2.757 ( 0.000 0.000 4.689) 4.689 2.770 ( 0.000 0.000 2.452) 2.452 2.770 ( -0.000 -0.000 2.452) 2.452 2.846 ( 0.000 0.000 -5.091) 5.091 3.026 ( 0.000 0.000 0.427) 0.427 3.026 ( 0.000 0.000 0.427) 0.427 3.034 ( -0.000 0.000 -8.035) 8.035 3.135 ( 0.000 0.000 -1.429) 1.429 3.135 ( 0.000 -0.000 -1.429) 1.429 3.195 ( 0.000 0.000 2.681) 2.681 3.243 ( 0.000 0.000 3.307) 3.307 3.365 ( 0.000 0.000 6.584) 6.584 3.395 ( -0.000 -0.000 -0.890) 0.890 3.397 ( 0.000 0.000 7.153) 7.153 3.421 ( -0.000 0.000 0.324) 0.324 3.421 ( -0.000 -0.000 0.324) 0.324 3.446 ( 0.000 -0.000 -0.592) 0.592 3.446 ( 0.000 0.000 -0.592) 0.592 3.531 ( 0.000 0.000 -1.868) 1.868 3.574 ( 0.000 0.000 -1.292) 1.292 3.574 ( -0.000 0.000 -1.292) 1.292 3.620 ( 0.000 0.000 -1.931) 1.931 3.620 ( 0.000 -0.000 -1.931) 1.931 3.698 ( 0.000 0.000 -2.328) 2.328 3.932 ( 0.000 0.000 -7.118) 7.118 4.267 ( 0.000 0.000 0.418) 0.418 4.272 ( -0.000 0.000 -1.540) 1.540 4.274 ( 0.000 0.000 0.637) 0.637 4.274 ( 0.000 0.000 0.637) 0.637 4.381 ( 0.000 0.000 -1.633) 1.633 4.381 ( 0.000 0.000 -1.633) 1.633 4.565 ( -0.000 0.000 1.573) 1.573 4.565 ( 0.000 0.000 1.573) 1.573 4.599 ( 0.000 -0.000 0.561) 0.561 4.599 ( -0.000 0.000 0.561) 0.561 4.766 ( 0.000 0.000 -2.015) 2.015 4.801 ( 0.000 0.000 -0.806) 0.806 4.885 ( 0.000 0.000 5.485) 5.485 5.162 ( 0.000 0.000 -0.640) 0.640 5.408 ( 0.000 0.000 0.676) 0.676 5.465 ( 0.000 0.000 -0.366) 0.366 9.606 ( 0.000 -0.000 2.550) 2.550 9.606 ( 0.000 0.000 2.550) 2.550 9.819 ( 0.000 -0.000 -2.530) 2.530 9.819 ( 0.000 0.000 -2.530) 2.530 ======================= Grid point 44 (9/21) ======================= q-point: ( 0.17 0.00 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 11.647 6.724 11.882) 17.946 0.528 ( 10.823 6.249 13.848) 18.654 0.886 ( 18.392 10.619 21.146) 29.970 1.126 ( -0.167 -0.097 0.396) 0.441 1.147 ( 1.127 0.651 1.387) 1.902 1.351 ( -2.103 -1.214 -4.025) 4.700 1.394 ( 1.900 1.097 -7.066) 7.399 1.455 ( 3.816 2.203 -0.724) 4.466 1.559 ( -2.157 -1.246 -2.646) 3.634 1.593 ( 0.609 0.351 -3.444) 3.515 1.594 ( 1.739 1.004 -2.954) 3.572 1.704 ( -1.420 -0.820 2.376) 2.887 1.785 ( 2.243 1.295 1.543) 3.015 1.828 ( -1.645 -0.950 1.280) 2.291 1.836 ( 0.872 0.504 -0.860) 1.324 1.884 ( -3.317 -1.915 1.966) 4.305 1.993 ( 5.188 2.995 -3.904) 7.150 2.013 ( 5.361 3.095 2.600) 6.714 2.118 ( 4.289 2.476 -1.225) 5.102 2.214 ( 0.278 0.161 -1.585) 1.617 2.214 ( 2.237 1.292 3.614) 4.442 2.241 ( -1.251 -0.722 1.136) 1.837 2.248 ( 1.915 1.106 1.279) 2.554 2.262 ( -1.400 -0.808 -0.693) 1.759 2.267 ( 1.308 0.755 1.525) 2.146 2.285 ( 0.340 0.196 -0.580) 0.700 2.288 ( 3.940 2.275 1.030) 4.664 2.362 ( -0.572 -0.330 1.386) 1.535 2.388 ( -0.975 -0.563 3.173) 3.367 2.453 ( -0.342 -0.197 -3.400) 3.422 2.459 ( -2.302 -1.329 -3.210) 4.168 2.482 ( 1.525 0.880 -3.971) 4.344 2.551 ( -1.008 -0.582 -0.803) 1.414 2.554 ( -1.619 -0.935 -0.738) 2.010 2.576 ( -0.826 -0.477 1.846) 2.078 2.658 ( -0.524 -0.303 0.433) 0.744 2.667 ( -0.756 -0.437 -1.804) 2.004 2.690 ( 0.691 0.399 -0.116) 0.807 2.735 ( -2.735 -1.579 2.404) 3.969 2.744 ( -1.553 -0.896 2.137) 2.789 2.765 ( -0.748 -0.432 2.135) 2.303 2.796 ( 3.346 1.932 1.889) 4.301 2.889 ( 2.223 1.284 -4.086) 4.825 2.936 ( -6.821 -3.938 5.681) 9.711 2.965 ( -5.707 -3.295 -0.113) 6.591 2.977 ( -3.489 -2.015 -0.369) 4.046 3.032 ( -0.215 -0.124 -5.572) 5.577 3.149 ( 0.870 0.502 -2.829) 3.002 3.174 ( -4.432 -2.559 2.773) 5.821 3.258 ( 0.479 0.276 0.532) 0.767 3.275 ( -3.997 -2.308 3.673) 5.898 3.333 ( -2.692 -1.554 3.173) 4.442 3.339 ( -7.620 -4.399 0.226) 8.801 3.357 ( -4.445 -2.566 1.606) 5.378 3.403 ( 0.501 0.289 0.248) 0.629 3.461 ( 1.065 0.615 1.237) 1.744 3.481 ( 0.332 0.192 -0.170) 0.419 3.509 ( -0.661 -0.382 -1.787) 1.943 3.595 ( 3.639 2.101 1.103) 4.344 3.612 ( 2.245 1.296 -0.044) 2.593 3.641 ( 0.712 0.411 -1.707) 1.895 3.734 ( 6.480 3.741 -2.503) 7.890 3.828 ( 7.463 4.309 -1.968) 8.840 3.928 ( 0.380 0.219 -7.107) 7.120 4.246 ( -2.376 -1.372 0.623) 2.813 4.260 ( 0.062 0.036 -0.932) 0.935 4.264 ( 0.090 0.052 0.194) 0.220 4.351 ( -2.676 -1.545 -1.592) 3.476 4.352 ( 3.213 1.855 -1.947) 4.190 4.408 ( 2.039 1.177 -1.763) 2.941 4.563 ( -0.133 -0.077 1.535) 1.543 4.567 ( 0.241 0.139 1.879) 1.900 4.595 ( -0.405 -0.234 0.603) 0.763 4.609 ( 0.583 0.337 0.122) 0.684 4.717 ( -3.433 -1.982 5.268) 6.592 4.729 ( -3.039 -1.755 -1.427) 3.788 4.874 ( 0.022 0.013 2.681) 2.681 5.163 ( 0.170 0.098 -1.033) 1.051 5.381 ( -3.431 -1.981 2.412) 4.639 5.386 ( -1.862 -1.075 0.568) 2.224 9.591 ( -1.242 -0.717 2.394) 2.791 9.715 ( 4.959 2.863 -1.460) 5.909 9.791 ( -2.332 -1.347 -2.383) 3.596 9.834 ( 1.153 0.666 -2.111) 2.495 ======================= Grid point 45 (10/21) ======================= q-point: ( 0.33 0.00 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 10.672 6.162 11.145) 16.616 0.784 ( 12.768 7.372 6.285) 16.027 1.122 ( -2.838 -1.639 5.007) 5.984 1.123 ( -0.099 -0.057 2.852) 2.855 1.270 ( -5.647 -3.260 -0.667) 6.555 1.331 ( 17.935 10.355 6.713) 21.771 1.454 ( 3.721 2.148 -8.172) 9.233 1.470 ( -1.588 -0.917 -6.815) 7.057 1.552 ( 0.387 0.224 -0.571) 0.725 1.607 ( 0.449 0.259 -2.919) 2.965 1.629 ( 1.290 0.745 -2.558) 2.960 1.746 ( -2.516 -1.453 4.290) 5.181 1.753 ( 6.347 3.665 1.773) 7.541 1.802 ( -1.879 -1.085 -2.496) 3.307 1.888 ( 2.674 1.544 -2.379) 3.898 1.891 ( 1.600 0.924 3.585) 4.034 2.101 ( 1.473 0.850 1.060) 2.004 2.104 ( 3.135 1.810 -3.187) 4.823 2.151 ( -3.383 -1.953 1.847) 4.321 2.177 ( -1.921 -1.109 -0.334) 2.243 2.215 ( -1.356 -0.783 -0.640) 1.692 2.217 ( 3.407 1.967 -0.412) 3.956 2.241 ( 0.661 0.382 1.044) 1.293 2.322 ( 2.286 1.320 1.882) 3.242 2.328 ( 1.417 0.818 1.052) 1.945 2.349 ( 2.853 1.647 1.282) 3.535 2.356 ( 5.220 3.014 3.564) 7.002 2.392 ( 2.752 1.589 1.544) 3.533 2.404 ( 2.992 1.727 -0.885) 3.566 2.431 ( -0.445 -0.257 -1.330) 1.426 2.439 ( 0.559 0.323 -2.396) 2.481 2.506 ( -0.316 -0.182 -0.560) 0.668 2.510 ( -2.180 -1.258 1.428) 2.894 2.542 ( -1.218 -0.703 2.618) 2.972 2.558 ( 0.327 0.189 -3.373) 3.394 2.598 ( -4.737 -2.735 -1.098) 5.579 2.641 ( -1.412 -0.815 1.211) 2.031 2.659 ( -3.818 -2.204 1.286) 4.592 2.690 ( -0.201 -0.116 0.533) 0.581 2.701 ( -3.779 -2.182 0.827) 4.442 2.714 ( -3.488 -2.014 1.287) 4.228 2.792 ( -4.065 -2.347 0.225) 4.699 2.826 ( -2.603 -1.503 4.126) 5.104 2.888 ( -0.030 -0.017 1.678) 1.678 2.915 ( -1.284 -0.741 -0.258) 1.505 2.943 ( 0.449 0.259 -0.431) 0.674 3.009 ( -1.081 -0.624 -5.097) 5.248 3.104 ( -1.935 -1.117 2.486) 3.343 3.141 ( -1.621 -0.936 -3.529) 3.994 3.229 ( -0.806 -0.466 1.879) 2.097 3.233 ( -0.757 -0.437 -0.235) 0.905 3.235 ( -3.069 -1.772 -3.162) 4.749 3.256 ( -1.323 -0.764 0.645) 1.658 3.291 ( -1.902 -1.098 2.726) 3.501 3.430 ( 0.950 0.549 3.156) 3.341 3.452 ( -0.580 -0.335 -0.684) 0.957 3.470 ( -2.071 -1.196 -1.105) 2.634 3.510 ( 1.090 0.629 -1.304) 1.812 3.619 ( 0.773 0.446 -3.858) 3.960 3.638 ( 0.060 0.035 1.436) 1.438 3.721 ( 4.237 2.446 5.096) 7.064 3.862 ( 3.997 2.308 -1.927) 5.001 3.929 ( -0.084 -0.048 -5.283) 5.283 3.980 ( 6.276 3.623 -2.131) 7.554 4.183 ( -2.878 -1.662 0.501) 3.361 4.261 ( -0.078 -0.045 -1.014) 1.018 4.271 ( -4.389 -2.534 -1.388) 5.255 4.284 ( 1.848 1.067 -0.244) 2.148 4.380 ( -0.418 -0.241 -2.484) 2.530 4.460 ( 2.525 1.458 -1.935) 3.500 4.562 ( 0.067 0.039 1.371) 1.373 4.574 ( -0.419 -0.242 1.586) 1.658 4.583 ( -0.640 -0.370 0.759) 1.060 4.599 ( -1.574 -0.908 -0.493) 1.883 4.674 ( -0.832 -0.481 1.289) 1.608 4.691 ( 0.103 0.059 4.097) 4.099 4.881 ( 0.388 0.224 -0.210) 0.495 5.170 ( 0.416 0.240 -2.036) 2.092 5.327 ( -1.766 -1.020 1.555) 2.564 5.342 ( -1.842 -1.063 0.520) 2.189 9.562 ( -1.161 -0.670 2.045) 2.445 9.734 ( -2.442 -1.410 -2.055) 3.489 9.797 ( 2.863 1.653 -0.293) 3.319 9.856 ( 0.581 0.336 -1.272) 1.438 ======================= Grid point 46 (11/21) ======================= q-point: (-0.50 0.00 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -0.000 -0.000 10.484) 10.484 0.987 ( 0.000 0.000 3.928) 3.928 1.022 ( 0.000 0.000 5.285) 5.285 1.124 ( 0.000 0.000 3.890) 3.890 1.146 ( 0.000 0.000 1.641) 1.641 1.453 ( -0.000 -0.000 -7.463) 7.463 1.516 ( 0.000 0.000 -7.399) 7.399 1.525 ( -0.000 -0.000 -5.266) 5.266 1.550 ( 0.000 0.000 -1.299) 1.299 1.632 ( 0.000 0.000 -1.635) 1.635 1.644 ( 0.000 0.000 -2.265) 2.265 1.776 ( 0.000 0.000 -3.225) 3.225 1.791 ( -0.000 -0.000 9.601) 9.601 1.835 ( 0.000 0.000 4.218) 4.218 1.874 ( 0.000 0.000 -2.451) 2.451 1.919 ( -0.000 -0.000 -2.769) 2.769 2.064 ( 0.000 0.000 5.898) 5.898 2.097 ( 0.000 0.000 1.013) 1.013 2.113 ( 0.000 0.000 2.331) 2.331 2.182 ( -0.000 -0.000 1.240) 1.240 2.208 ( 0.000 0.000 -2.533) 2.533 2.257 ( 0.000 0.000 -1.170) 1.170 2.291 ( 0.000 0.000 -0.260) 0.260 2.334 ( 0.000 0.000 1.750) 1.750 2.351 ( -0.000 -0.000 -0.605) 0.605 2.373 ( -0.000 -0.000 -0.163) 0.163 2.426 ( 0.000 0.000 0.024) 0.024 2.448 ( -0.000 -0.000 0.659) 0.659 2.460 ( 0.000 0.000 -0.870) 0.870 2.468 ( 0.000 0.000 2.754) 2.754 2.476 ( -0.000 -0.000 0.563) 0.563 2.488 ( 0.000 0.000 -1.938) 1.938 2.492 ( -0.000 -0.000 0.686) 0.686 2.493 ( -0.000 -0.000 -0.769) 0.769 2.495 ( 0.000 0.000 3.262) 3.262 2.573 ( 0.000 0.000 -4.656) 4.656 2.597 ( 0.000 0.000 2.461) 2.461 2.600 ( 0.000 0.000 2.762) 2.762 2.618 ( 0.000 0.000 1.010) 1.010 2.662 ( -0.000 -0.000 0.873) 0.873 2.704 ( 0.000 0.000 -1.533) 1.533 2.769 ( 0.000 0.000 -0.294) 0.294 2.802 ( 0.000 0.000 6.268) 6.268 2.847 ( -0.000 -0.000 2.076) 2.076 2.886 ( 0.000 0.000 2.489) 2.489 2.956 ( 0.000 0.000 0.194) 0.194 3.021 ( -0.000 -0.000 -5.422) 5.422 3.082 ( 0.000 0.000 -0.051) 0.051 3.122 ( -0.000 -0.000 -1.737) 1.737 3.203 ( 0.000 0.000 -4.556) 4.556 3.221 ( 0.000 0.000 1.553) 1.553 3.236 ( 0.000 0.000 -0.823) 0.823 3.236 ( 0.000 0.000 -2.298) 2.298 3.273 ( 0.000 0.000 3.851) 3.851 3.432 ( 0.000 0.000 6.647) 6.647 3.442 ( -0.000 -0.000 -0.343) 0.343 3.454 ( 0.000 0.000 -4.786) 4.786 3.521 ( 0.000 0.000 -1.996) 1.996 3.630 ( 0.000 0.000 -4.291) 4.291 3.642 ( 0.000 0.000 3.001) 3.001 3.770 ( -0.000 -0.000 5.587) 5.587 3.890 ( 0.000 0.000 -2.629) 2.629 3.940 ( 0.000 0.000 -3.366) 3.366 4.072 ( 0.000 0.000 -2.648) 2.648 4.148 ( 0.000 0.000 0.219) 0.219 4.196 ( -0.000 -0.000 -0.760) 0.760 4.259 ( 0.000 0.000 -1.150) 1.150 4.327 ( 0.000 0.000 1.201) 1.201 4.354 ( -0.000 -0.000 -4.949) 4.949 4.511 ( -0.000 -0.000 -3.436) 3.436 4.525 ( 0.000 0.000 -0.109) 0.109 4.566 ( 0.000 0.000 1.134) 1.134 4.572 ( -0.000 -0.000 0.981) 0.981 4.595 ( 0.000 0.000 3.432) 3.432 4.671 ( 0.000 0.000 1.822) 1.822 4.696 ( 0.000 0.000 3.926) 3.926 4.886 ( 0.000 0.000 -1.580) 1.580 5.176 ( 0.000 0.000 -2.763) 2.763 5.306 ( -0.000 -0.000 1.485) 1.485 5.320 ( 0.000 0.000 0.679) 0.679 9.548 ( 0.000 0.000 1.846) 1.846 9.704 ( 0.000 0.000 -1.867) 1.867 9.836 ( 0.000 0.000 -0.212) 0.212 9.856 ( 0.000 0.000 -0.712) 0.712 ======================= Grid point 51 (12/21) ======================= q-point: ( 0.17 0.17 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 6.077 10.526 11.523) 16.748 0.728 ( 8.441 14.620 7.108) 18.317 1.105 ( -0.175 -0.303 2.944) 2.965 1.162 ( 0.094 0.162 4.373) 4.377 1.197 ( 9.557 16.553 9.639) 21.406 1.375 ( -0.230 -0.399 -5.494) 5.513 1.391 ( 1.928 3.339 -3.511) 5.214 1.498 ( 0.343 0.595 -5.272) 5.316 1.554 ( -0.957 -1.657 -3.574) 4.054 1.562 ( 0.637 1.104 -0.380) 1.330 1.622 ( 0.666 1.154 -2.715) 3.024 1.703 ( 0.589 1.021 -0.585) 1.316 1.758 ( -2.882 -4.993 3.747) 6.875 1.826 ( -0.076 -0.132 1.040) 1.052 1.846 ( 1.891 3.275 2.279) 4.415 1.916 ( 2.195 3.803 -1.742) 4.724 2.050 ( 2.046 3.544 -3.864) 5.628 2.120 ( 3.433 5.946 1.594) 7.049 2.144 ( -0.840 -1.455 -3.337) 3.736 2.192 ( -2.562 -4.438 3.118) 5.998 2.217 ( -0.721 -1.249 0.166) 1.452 2.229 ( 0.869 1.505 -0.404) 1.784 2.252 ( 0.397 0.687 1.211) 1.448 2.277 ( 0.370 0.641 0.703) 1.021 2.305 ( 3.083 5.340 2.297) 6.580 2.328 ( 1.731 2.997 1.882) 3.940 2.362 ( 2.131 3.691 0.569) 4.300 2.365 ( 1.356 2.348 2.172) 3.474 2.398 ( -0.720 -1.247 -3.117) 3.433 2.403 ( 1.519 2.631 2.286) 3.802 2.467 ( -0.312 -0.540 -2.153) 2.242 2.513 ( -0.897 -1.554 -0.448) 1.849 2.526 ( 1.245 2.157 -1.982) 3.183 2.550 ( -0.254 -0.439 3.275) 3.314 2.562 ( -0.554 -0.959 -1.160) 1.604 2.628 ( -2.879 -4.987 -0.473) 5.778 2.644 ( -0.112 -0.193 -0.766) 0.798 2.682 ( -1.433 -2.482 0.192) 2.872 2.691 ( -0.573 -0.993 1.514) 1.899 2.720 ( -1.183 -2.048 2.338) 3.325 2.781 ( 0.073 0.126 -0.788) 0.801 2.786 ( -1.122 -1.943 1.709) 2.820 2.848 ( -3.970 -6.876 -0.107) 7.940 2.852 ( -1.258 -2.179 2.299) 3.409 2.915 ( -2.069 -3.583 0.783) 4.211 2.933 ( -0.728 -1.261 0.999) 1.766 3.012 ( -1.561 -2.704 -4.222) 5.251 3.092 ( -2.267 -3.927 1.657) 4.827 3.164 ( 0.491 0.851 -4.305) 4.416 3.188 ( -2.892 -5.009 -1.559) 5.990 3.255 ( 0.206 0.356 1.789) 1.836 3.278 ( -0.339 -0.587 3.003) 3.078 3.301 ( -1.243 -2.153 2.072) 3.236 3.350 ( -0.910 -1.576 0.427) 1.869 3.400 ( -0.534 -0.924 -3.604) 3.759 3.446 ( 0.859 1.488 5.717) 5.969 3.460 ( -0.300 -0.520 -1.490) 1.607 3.541 ( -0.062 -0.107 -2.068) 2.072 3.542 ( -0.608 -1.053 -1.198) 1.707 3.688 ( 0.321 0.556 -0.997) 1.186 3.699 ( 3.040 5.265 4.969) 7.852 3.826 ( 3.215 5.569 -2.374) 6.855 3.919 ( -0.609 -1.054 -5.509) 5.642 3.946 ( 3.875 6.711 -2.347) 8.097 4.204 ( -1.663 -2.881 0.408) 3.352 4.243 ( -1.296 -2.244 -1.229) 2.868 4.275 ( 0.813 1.409 -0.264) 1.648 4.328 ( -0.395 -0.685 -1.609) 1.792 4.390 ( 0.863 1.494 -1.824) 2.511 4.423 ( 0.353 0.612 -1.728) 1.867 4.563 ( -0.067 -0.116 1.444) 1.450 4.573 ( 0.344 0.596 2.234) 2.338 4.591 ( -0.074 -0.128 1.062) 1.072 4.603 ( -0.961 -1.665 -1.300) 2.321 4.680 ( -1.344 -2.328 0.431) 2.723 4.692 ( -0.169 -0.293 4.364) 4.377 4.878 ( 0.183 0.316 0.502) 0.621 5.168 ( 0.279 0.484 -1.767) 1.854 5.338 ( -1.224 -2.120 1.708) 2.985 5.352 ( -1.291 -2.236 0.483) 2.627 9.581 ( -0.108 -0.186 2.106) 2.117 9.748 ( -0.478 -0.827 -1.304) 1.616 9.779 ( 0.749 1.297 -1.341) 2.011 9.840 ( -0.067 -0.115 -1.459) 1.465 ======================= Grid point 52 (13/21) ======================= q-point: ( 0.33 0.17 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 6.571 6.635 8.613) 12.704 0.995 ( 6.327 12.171 3.432) 14.140 1.068 ( -2.831 -1.900 4.621) 5.743 1.143 ( -1.260 1.199 6.015) 6.261 1.261 ( -10.284 1.954 0.615) 10.486 1.444 ( 7.612 -1.730 -3.408) 8.517 1.488 ( -1.347 2.595 -7.126) 7.703 1.512 ( 1.943 1.151 -2.841) 3.630 1.566 ( 1.933 0.088 -3.489) 3.989 1.583 ( 0.700 2.656 -1.645) 3.202 1.637 ( 0.325 -1.477 -2.350) 2.795 1.710 ( 1.481 -4.461 -3.222) 5.699 1.717 ( 3.948 0.187 7.273) 8.277 1.866 ( 2.032 1.992 2.442) 3.750 1.887 ( 0.806 2.715 0.959) 2.990 1.964 ( -1.848 3.913 -2.417) 4.957 2.073 ( -0.906 -4.263 -1.413) 4.582 2.095 ( -0.760 -1.537 -1.050) 2.010 2.138 ( 1.290 -2.485 3.000) 4.103 2.170 ( -2.815 3.317 2.070) 4.817 2.187 ( -2.618 0.747 2.544) 3.726 2.241 ( 0.846 -0.655 -0.680) 1.268 2.303 ( 4.809 -0.861 2.022) 5.288 2.319 ( 1.981 3.604 -0.177) 4.117 2.337 ( 0.243 -0.491 -0.621) 0.828 2.407 ( 0.281 -0.378 0.103) 0.482 2.410 ( -0.179 3.018 1.223) 3.261 2.428 ( 2.392 3.913 0.856) 4.666 2.439 ( 2.347 1.531 1.651) 3.253 2.447 ( 2.303 2.465 1.892) 3.868 2.487 ( 1.466 4.435 -0.056) 4.672 2.500 ( -1.190 2.374 -1.943) 3.291 2.531 ( -1.113 -0.155 1.042) 1.533 2.533 ( -2.013 0.280 -0.108) 2.035 2.544 ( -2.845 0.183 0.314) 2.868 2.563 ( 0.739 -0.343 -3.850) 3.935 2.608 ( -2.696 -1.921 1.269) 3.545 2.621 ( -3.514 -2.591 1.325) 4.563 2.670 ( -3.121 0.089 0.808) 3.226 2.693 ( -3.071 -0.033 1.091) 3.260 2.697 ( -0.412 -1.329 -0.523) 1.486 2.735 ( -0.710 -2.304 0.998) 2.610 2.791 ( 1.142 -1.772 3.695) 4.254 2.836 ( 2.255 -5.663 0.414) 6.110 2.864 ( -3.143 -3.602 1.714) 5.079 2.873 ( 1.329 -5.754 1.580) 6.113 2.946 ( 2.054 -6.704 -3.153) 7.688 3.061 ( 0.890 -1.045 0.371) 1.422 3.139 ( -1.030 0.514 -1.636) 2.000 3.181 ( 0.588 -1.023 -3.144) 3.359 3.256 ( -1.220 0.252 -0.830) 1.496 3.274 ( -1.424 3.621 -1.029) 4.024 3.285 ( -0.428 1.889 2.110) 2.864 3.315 ( -3.243 3.519 0.768) 4.847 3.413 ( 2.136 -1.956 -2.309) 3.704 3.432 ( -0.472 -0.896 -0.079) 1.016 3.451 ( -1.172 -0.955 1.168) 1.910 3.547 ( 2.459 -0.746 0.604) 2.639 3.564 ( 0.146 1.669 -0.931) 1.916 3.686 ( -0.977 0.866 -0.319) 1.344 3.774 ( 1.211 2.463 5.548) 6.190 3.877 ( -0.428 -0.924 -3.169) 3.328 3.910 ( 2.227 -1.379 -3.458) 4.338 4.063 ( 2.950 4.135 -2.425) 5.628 4.155 ( -1.303 -1.048 0.021) 1.673 4.189 ( -1.315 -3.298 -1.079) 3.711 4.312 ( -1.814 2.662 -2.204) 3.903 4.324 ( 1.426 3.214 -0.886) 3.626 4.381 ( -2.833 0.474 -2.272) 3.662 4.459 ( 4.174 -1.338 -1.620) 4.673 4.528 ( -2.247 -4.117 -1.407) 4.897 4.570 ( -0.344 0.301 1.465) 1.534 4.587 ( 0.536 -0.314 3.024) 3.087 4.591 ( -0.613 1.366 1.159) 1.893 4.660 ( 0.346 -1.242 1.740) 2.165 4.695 ( 0.170 0.268 3.853) 3.866 4.884 ( 0.206 0.103 -1.473) 1.491 5.179 ( 0.166 0.728 -2.913) 3.008 5.307 ( -0.674 -0.870 1.449) 1.820 5.316 ( -0.496 -1.457 0.863) 1.764 9.582 ( -1.387 2.646 1.747) 3.461 9.728 ( -1.392 1.075 -1.675) 2.429 9.803 ( 1.646 -1.148 -0.260) 2.024 9.832 ( 0.946 -2.764 -0.803) 3.030 ======================= Grid point 58 (14/21) ======================= q-point: ( 0.33 0.33 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -0.000 -0.000 6.736) 6.736 1.070 ( -1.027 -1.778 4.517) 4.962 1.070 ( 1.027 1.778 4.517) 4.962 1.282 ( -0.000 -0.000 -1.874) 1.874 1.301 ( -4.237 -7.339 4.216) 9.465 1.301 ( 4.237 7.339 4.216) 9.465 1.525 ( 0.000 0.000 -1.814) 1.814 1.540 ( -0.267 -0.463 -8.083) 8.100 1.540 ( 0.267 0.463 -8.083) 8.100 1.626 ( -0.559 -0.968 -2.185) 2.455 1.626 ( 0.559 0.968 -2.185) 2.455 1.643 ( -0.000 -0.000 -3.347) 3.347 1.711 ( -0.000 -0.000 7.482) 7.482 1.936 ( -1.226 -2.124 1.226) 2.742 1.936 ( 1.226 2.124 1.226) 2.742 1.957 ( -0.000 -0.000 -1.689) 1.689 2.041 ( -1.968 -3.409 -2.131) 4.476 2.041 ( 1.968 3.409 -2.131) 4.476 2.164 ( -1.224 -2.120 4.425) 5.057 2.164 ( 1.224 2.120 4.425) 5.057 2.200 ( 0.000 0.000 -0.239) 0.239 2.258 ( 0.000 0.000 0.975) 0.975 2.310 ( -1.427 -2.472 3.230) 4.310 2.310 ( 1.427 2.472 3.230) 4.310 2.329 ( -0.000 -0.000 -2.257) 2.257 2.400 ( -0.811 -1.405 0.256) 1.643 2.400 ( 0.811 1.405 0.256) 1.643 2.484 ( -1.102 -1.909 3.012) 3.732 2.484 ( 1.102 1.909 3.012) 3.732 2.519 ( -0.000 -0.000 -1.676) 1.676 2.524 ( -0.000 -0.000 2.189) 2.189 2.530 ( -0.250 -0.433 -2.611) 2.658 2.530 ( 0.250 0.433 -2.611) 2.658 2.540 ( 0.000 0.000 -0.932) 0.932 2.580 ( -1.769 -3.063 -1.131) 3.714 2.580 ( 1.769 3.063 -1.131) 3.714 2.589 ( -0.000 -0.000 -0.366) 0.366 2.603 ( -1.829 -3.168 0.276) 3.669 2.603 ( 1.829 3.168 0.276) 3.669 2.693 ( -0.097 -0.168 2.941) 2.947 2.693 ( 0.097 0.168 2.941) 2.947 2.730 ( -0.000 -0.000 0.924) 0.924 2.750 ( -0.000 -0.000 0.298) 0.298 2.793 ( -2.828 -4.897 -2.629) 6.236 2.793 ( 2.828 4.897 -2.629) 6.236 2.795 ( -0.000 -0.000 6.315) 6.315 2.866 ( 0.000 0.000 1.152) 1.152 3.059 ( -0.000 -0.000 0.297) 0.297 3.155 ( -0.645 -1.118 -1.566) 2.029 3.155 ( 0.645 1.118 -1.566) 2.029 3.254 ( -0.000 -0.000 -3.271) 3.271 3.325 ( -0.989 -1.712 4.453) 4.872 3.325 ( 0.989 1.712 4.453) 4.872 3.366 ( -2.203 -3.815 -3.271) 5.487 3.366 ( 2.203 3.815 -3.271) 5.487 3.401 ( 0.000 0.000 -6.987) 6.987 3.486 ( -1.703 -2.949 2.705) 4.349 3.486 ( 1.703 2.949 2.705) 4.349 3.651 ( -2.135 -3.699 -0.083) 4.272 3.651 ( 2.135 3.699 -0.083) 4.272 3.798 ( -0.000 -0.000 5.842) 5.842 3.877 ( -0.779 -1.350 -3.325) 3.672 3.877 ( 0.779 1.350 -3.325) 3.672 4.105 ( -0.000 -0.000 -2.608) 2.608 4.151 ( -0.352 -0.610 -0.564) 0.903 4.151 ( 0.352 0.610 -0.564) 0.903 4.353 ( -0.459 -0.795 -3.926) 4.032 4.353 ( 0.459 0.795 -3.926) 4.032 4.427 ( 0.000 0.000 3.489) 3.489 4.439 ( -1.298 -2.248 -2.381) 3.522 4.439 ( 1.298 2.248 -2.381) 3.522 4.579 ( -0.264 -0.457 2.586) 2.639 4.579 ( 0.264 0.457 2.586) 2.639 4.626 ( -1.045 -1.809 1.510) 2.578 4.626 ( 1.045 1.809 1.510) 2.578 4.698 ( -0.000 -0.000 3.810) 3.810 4.885 ( -0.000 -0.000 -2.069) 2.069 5.189 ( 0.000 0.000 -3.767) 3.767 5.299 ( -0.031 -0.054 1.444) 1.445 5.299 ( 0.031 0.054 1.444) 1.445 9.624 ( -0.000 -0.000 1.558) 1.558 9.762 ( -0.000 -0.000 -1.761) 1.761 9.778 ( -0.372 -0.644 -0.294) 0.799 9.778 ( 0.372 0.644 -0.294) 0.799 ======================= Grid point 86 (15/21) ======================= q-point: ( 0.00 0.00 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -0.000 -0.000 16.831) 16.831 0.690 ( -0.000 0.000 16.831) 16.831 0.984 ( 0.000 0.000 -13.156) 13.156 0.984 ( 0.000 0.000 -13.156) 13.156 1.248 ( 0.000 -0.000 27.345) 27.345 1.379 ( -0.000 0.000 4.909) 4.909 1.379 ( 0.000 0.000 4.909) 4.909 1.445 ( 0.000 0.000 2.665) 2.665 1.490 ( 0.000 0.000 -5.810) 5.810 1.490 ( -0.000 0.000 -5.810) 5.810 1.504 ( -0.000 0.000 -3.374) 3.374 1.682 ( 0.000 -0.000 -17.534) 17.534 1.799 ( -0.000 0.000 3.089) 3.089 1.799 ( 0.000 0.000 3.089) 3.089 1.850 ( -0.000 0.000 -1.885) 1.885 1.850 ( 0.000 0.000 -1.885) 1.885 1.972 ( -0.000 0.000 2.736) 2.736 2.018 ( 0.000 0.000 -1.998) 1.998 2.066 ( 0.000 -0.000 7.577) 7.577 2.224 ( 0.000 0.000 0.697) 0.697 2.224 ( 0.000 0.000 0.697) 0.697 2.229 ( -0.000 -0.000 -9.174) 9.174 2.233 ( 0.000 -0.000 -0.251) 0.251 2.233 ( 0.000 -0.000 -0.251) 0.251 2.282 ( 0.000 0.000 2.224) 2.224 2.282 ( 0.000 0.000 2.224) 2.224 2.308 ( -0.000 -0.000 1.113) 1.113 2.308 ( -0.000 -0.000 1.113) 1.113 2.432 ( 0.000 0.000 -0.216) 0.216 2.432 ( 0.000 0.000 -0.216) 0.216 2.493 ( -0.000 0.000 -4.693) 4.693 2.493 ( -0.000 -0.000 -4.693) 4.693 2.508 ( 0.000 -0.000 5.166) 5.166 2.508 ( 0.000 -0.000 5.166) 5.166 2.599 ( 0.000 -0.000 -4.133) 4.133 2.599 ( -0.000 0.000 -4.133) 4.133 2.639 ( 0.000 0.000 3.800) 3.800 2.734 ( 0.000 -0.000 -5.905) 5.905 2.748 ( 0.000 0.000 5.902) 5.902 2.817 ( 0.000 0.000 1.856) 1.856 2.817 ( -0.000 0.000 1.856) 1.856 2.822 ( -0.000 -0.000 1.629) 1.629 2.822 ( 0.000 -0.000 1.629) 1.629 2.880 ( 0.000 0.000 -7.701) 7.701 3.048 ( -0.000 -0.000 2.017) 2.017 3.048 ( -0.000 -0.000 2.017) 2.017 3.096 ( -0.000 0.000 -2.576) 2.576 3.096 ( -0.000 -0.000 -2.576) 2.576 3.257 ( 0.000 -0.000 3.617) 3.617 3.321 ( 0.000 0.000 -1.444) 1.444 3.363 ( 0.000 0.000 4.703) 4.703 3.420 ( 0.000 0.000 -0.149) 0.149 3.420 ( 0.000 -0.000 -0.149) 0.149 3.429 ( 0.000 -0.000 -0.997) 0.997 3.429 ( 0.000 -0.000 -0.997) 0.997 3.470 ( 0.000 -0.000 -4.599) 4.599 3.528 ( 0.000 0.000 6.268) 6.268 3.542 ( 0.000 0.000 10.011) 10.011 3.563 ( -0.000 -0.000 0.340) 0.340 3.563 ( 0.000 0.000 0.340) 0.340 3.583 ( -0.000 0.000 -1.607) 1.607 3.583 ( -0.000 -0.000 -1.607) 1.607 3.632 ( 0.000 -0.000 -4.486) 4.486 3.748 ( 0.000 0.000 -11.029) 11.029 4.265 ( 0.000 0.000 0.473) 0.473 4.272 ( 0.000 0.000 -0.006) 0.006 4.298 ( -0.000 -0.000 1.873) 1.873 4.298 ( -0.000 0.000 1.873) 1.873 4.341 ( 0.000 0.000 -2.402) 2.402 4.341 ( 0.000 0.000 -2.402) 2.402 4.595 ( 0.000 0.000 1.215) 1.215 4.595 ( 0.000 0.000 1.215) 1.215 4.606 ( 0.000 0.000 -0.008) 0.008 4.606 ( -0.000 -0.000 -0.008) 0.008 4.739 ( -0.000 0.000 -0.339) 0.339 4.760 ( 0.000 -0.000 -2.278) 2.278 5.016 ( 0.000 0.000 6.734) 6.734 5.120 ( -0.000 -0.000 -3.864) 3.864 5.429 ( -0.000 -0.000 1.330) 1.330 5.452 ( 0.000 -0.000 -0.985) 0.985 9.672 ( 0.000 0.000 4.116) 4.116 9.672 ( 0.000 0.000 4.116) 4.116 9.753 ( 0.000 0.000 -4.103) 4.103 9.753 ( -0.000 0.000 -4.103) 4.103 ======================= Grid point 87 (16/21) ======================= q-point: ( 0.17 0.00 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 6.422 3.708 14.211) 16.030 0.795 ( 8.150 4.706 14.014) 16.881 1.019 ( 3.138 1.812 -11.320) 11.885 1.048 ( 5.348 3.088 -11.414) 12.977 1.315 ( 4.763 2.750 18.622) 19.418 1.350 ( -2.348 -1.355 4.134) 4.943 1.373 ( 0.052 0.030 4.943) 4.943 1.433 ( -1.838 -1.061 -2.945) 3.630 1.517 ( 2.420 1.397 -2.570) 3.797 1.522 ( 2.629 1.518 -0.585) 3.092 1.541 ( 2.273 1.312 -2.090) 3.355 1.706 ( 1.508 0.871 -11.971) 12.097 1.751 ( -1.730 -0.999 2.588) 3.270 1.802 ( -1.117 -0.645 -2.515) 2.826 1.844 ( 3.730 2.154 2.186) 4.830 1.892 ( 2.520 1.455 -2.443) 3.799 2.000 ( -2.676 -1.545 6.004) 6.753 2.059 ( 4.563 2.634 2.035) 5.648 2.092 ( 4.089 2.361 -1.473) 4.946 2.133 ( -3.457 -1.996 -6.593) 7.708 2.248 ( 0.486 0.281 0.965) 1.117 2.265 ( 2.022 1.167 -0.446) 2.376 2.269 ( -0.185 -0.107 1.461) 1.476 2.288 ( 2.755 1.590 2.002) 3.759 2.305 ( 1.893 1.093 -0.305) 2.207 2.305 ( 0.478 0.276 1.804) 1.886 2.313 ( 3.503 2.022 0.998) 4.166 2.327 ( 1.736 1.002 -1.579) 2.552 2.395 ( -2.203 -1.272 0.234) 2.555 2.406 ( -0.908 -0.524 0.408) 1.126 2.441 ( -1.779 -1.027 -1.435) 2.506 2.451 ( -0.540 -0.312 -2.283) 2.367 2.554 ( 1.276 0.737 2.264) 2.701 2.560 ( 1.267 0.731 2.125) 2.580 2.609 ( -0.149 -0.086 -1.632) 1.641 2.620 ( 0.558 0.322 -3.432) 3.492 2.653 ( 1.607 0.928 4.188) 4.581 2.739 ( -1.069 -0.617 3.834) 4.028 2.760 ( -1.260 -0.727 -3.648) 3.927 2.778 ( -2.842 -1.641 0.679) 3.352 2.784 ( -1.503 -0.868 1.108) 2.059 2.809 ( 0.852 0.492 -1.695) 1.960 2.832 ( 1.208 0.697 1.566) 2.097 2.890 ( 0.328 0.189 -5.325) 5.338 2.980 ( -4.879 -2.817 0.944) 5.712 2.992 ( -6.144 -3.547 0.301) 7.101 3.017 ( -2.836 -1.637 2.572) 4.164 3.083 ( -1.401 -0.809 -3.820) 4.148 3.239 ( -4.326 -2.498 2.670) 5.664 3.257 ( -1.452 -0.839 -0.113) 1.681 3.325 ( -5.084 -2.935 1.583) 6.080 3.341 ( -1.977 -1.142 0.579) 2.356 3.341 ( -6.215 -3.588 -0.212) 7.179 3.370 ( -1.946 -1.123 -1.426) 2.661 3.458 ( -3.743 -2.161 2.291) 4.892 3.478 ( -0.620 -0.358 -0.204) 0.744 3.493 ( -1.170 -0.675 0.622) 1.487 3.521 ( 3.071 1.773 5.578) 6.609 3.535 ( -0.591 -0.341 -3.464) 3.530 3.605 ( 2.521 1.455 -2.380) 3.760 3.692 ( 6.972 4.025 4.679) 9.312 3.697 ( 6.829 3.943 -0.169) 7.887 3.773 ( 7.404 4.275 -3.635) 9.290 3.774 ( 2.590 1.495 -7.710) 8.269 4.255 ( -0.453 -0.261 0.244) 0.577 4.263 ( -0.456 -0.264 -0.355) 0.636 4.270 ( -2.449 -1.414 1.831) 3.369 4.312 ( -2.570 -1.484 -2.346) 3.783 4.340 ( 2.504 1.446 0.773) 2.993 4.370 ( 2.099 1.212 -1.972) 3.125 4.592 ( -0.218 -0.126 1.170) 1.197 4.600 ( 0.462 0.267 1.178) 1.293 4.603 ( -0.311 -0.180 0.042) 0.362 4.609 ( 0.052 0.030 -0.054) 0.081 4.709 ( -2.130 -1.230 -0.282) 2.475 4.725 ( -2.341 -1.352 -1.722) 3.205 4.995 ( -1.509 -0.871 7.384) 7.587 5.112 ( -0.687 -0.397 -4.481) 4.551 5.401 ( -2.161 -1.248 0.850) 2.636 5.408 ( -2.960 -1.709 0.344) 3.436 9.653 ( -1.586 -0.916 3.868) 4.280 9.726 ( 3.819 2.205 2.197) 4.926 9.729 ( -2.003 -1.156 -3.861) 4.501 9.781 ( 2.152 1.243 -3.141) 4.006 ======================= Grid point 88 (17/21) ======================= q-point: ( 0.33 0.00 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 8.971 5.179 9.469) 14.034 0.989 ( 8.904 5.141 11.511) 15.434 1.110 ( 4.742 2.738 -6.422) 8.439 1.181 ( 5.477 3.162 -5.602) 8.449 1.280 ( -4.135 -2.387 3.338) 5.826 1.324 ( -1.723 -0.995 2.849) 3.475 1.360 ( -4.302 -2.484 -4.448) 6.668 1.426 ( 0.991 0.572 -2.910) 3.127 1.548 ( -0.374 -0.216 0.501) 0.662 1.578 ( 0.829 0.478 -2.442) 2.623 1.599 ( 3.981 2.298 5.055) 6.832 1.716 ( -0.808 -0.467 -5.462) 5.541 1.786 ( 4.320 2.494 1.883) 5.332 1.832 ( 2.771 1.600 -2.917) 4.330 1.875 ( 1.180 0.681 7.635) 7.756 1.967 ( 4.058 2.343 3.259) 5.707 2.027 ( 2.469 1.426 -3.509) 4.522 2.107 ( 1.412 0.815 -6.221) 6.431 2.129 ( 1.957 1.130 1.688) 2.820 2.158 ( 2.525 1.458 -1.048) 3.098 2.221 ( -1.336 -0.771 1.772) 2.349 2.251 ( -0.777 -0.448 3.256) 3.377 2.262 ( -0.835 -0.482 -1.269) 1.593 2.318 ( 0.938 0.542 -2.597) 2.814 2.359 ( -0.176 -0.102 2.631) 2.639 2.368 ( 0.673 0.389 -0.993) 1.261 2.377 ( 1.599 0.923 -1.237) 2.222 2.394 ( 2.931 1.692 -0.575) 3.433 2.404 ( 1.214 0.701 1.857) 2.326 2.409 ( 6.508 3.757 2.080) 7.797 2.440 ( 3.104 1.792 -0.259) 3.593 2.466 ( 0.559 0.323 -3.638) 3.695 2.541 ( -2.109 -1.218 2.406) 3.424 2.543 ( -2.029 -1.172 2.361) 3.327 2.579 ( -4.115 -2.376 -1.086) 4.874 2.588 ( -2.161 -1.248 -0.804) 2.622 2.666 ( -2.926 -1.689 1.213) 3.590 2.682 ( -2.316 -1.337 -0.247) 2.686 2.705 ( -1.817 -1.049 1.057) 2.349 2.723 ( -2.450 -1.415 -0.405) 2.858 2.748 ( -0.347 -0.200 6.943) 6.954 2.821 ( -3.463 -1.999 2.688) 4.818 2.884 ( 3.276 1.891 -1.939) 4.251 2.895 ( -1.962 -1.133 -0.647) 2.356 2.897 ( 0.248 0.143 -4.846) 4.854 2.919 ( 0.128 0.074 -1.179) 1.188 2.946 ( -2.502 -1.444 3.569) 4.591 3.044 ( -1.119 -0.646 -5.829) 5.970 3.149 ( -4.258 -2.458 1.810) 5.239 3.178 ( -4.931 -2.847 -1.909) 6.005 3.245 ( -1.988 -1.148 1.040) 2.520 3.254 ( -1.580 -0.912 0.352) 1.859 3.284 ( -2.000 -1.155 2.821) 3.646 3.341 ( -1.043 -0.602 -1.074) 1.614 3.394 ( -1.645 -0.950 1.200) 2.247 3.451 ( -1.441 -0.832 -3.062) 3.485 3.470 ( -0.963 -0.556 1.558) 1.914 3.532 ( 0.018 0.011 -4.555) 4.556 3.581 ( 2.083 1.203 6.286) 6.730 3.654 ( 1.952 1.127 -0.722) 2.367 3.818 ( 3.168 1.829 -1.913) 4.128 3.827 ( 5.008 2.891 5.502) 7.982 3.832 ( 2.478 1.431 -3.630) 4.622 3.920 ( 5.792 3.344 -4.079) 7.834 4.202 ( -3.269 -1.888 1.486) 4.057 4.237 ( -3.902 -2.253 -1.981) 4.922 4.245 ( -0.477 -0.276 -0.303) 0.629 4.261 ( 0.240 0.139 -1.780) 1.801 4.371 ( 0.319 0.184 1.692) 1.732 4.417 ( 1.863 1.075 -2.532) 3.322 4.586 ( -1.819 -1.050 1.790) 2.760 4.587 ( -0.169 -0.098 0.982) 1.001 4.594 ( -0.412 -0.238 0.236) 0.531 4.624 ( 1.575 0.910 0.210) 1.831 4.682 ( -0.478 -0.276 -0.541) 0.773 4.690 ( -0.469 -0.271 -1.886) 1.962 4.964 ( -1.206 -0.696 7.353) 7.484 5.095 ( -0.683 -0.394 -5.698) 5.752 5.353 ( -1.831 -1.057 0.843) 2.276 5.355 ( -1.751 -1.011 0.539) 2.093 9.615 ( -1.565 -0.903 3.313) 3.774 9.680 ( -2.054 -1.186 -3.319) 4.080 9.801 ( 2.689 1.552 0.826) 3.213 9.826 ( 1.588 0.917 -1.628) 2.452 ======================= Grid point 89 (18/21) ======================= q-point: (-0.50 0.00 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.000 0.000 7.010) 7.010 1.156 ( -0.000 -0.000 8.165) 8.165 1.172 ( 0.000 0.000 10.855) 10.855 1.175 ( -0.000 -0.000 0.449) 0.449 1.196 ( 0.000 0.000 3.000) 3.000 1.290 ( 0.000 0.000 -8.383) 8.383 1.352 ( 0.000 0.000 -8.551) 8.551 1.391 ( -0.000 -0.000 -8.425) 8.425 1.538 ( 0.000 0.000 0.736) 0.736 1.584 ( 0.000 0.000 -3.489) 3.489 1.635 ( 0.000 0.000 1.967) 1.967 1.698 ( 0.000 0.000 -4.232) 4.232 1.850 ( 0.000 0.000 -0.012) 0.012 1.870 ( -0.000 -0.000 -1.986) 1.986 1.943 ( -0.000 -0.000 6.395) 6.395 1.989 ( 0.000 0.000 10.175) 10.175 2.056 ( 0.000 0.000 -4.760) 4.760 2.140 ( 0.000 0.000 -5.209) 5.209 2.160 ( -0.000 -0.000 3.823) 3.823 2.170 ( 0.000 0.000 3.339) 3.339 2.226 ( 0.000 0.000 -1.834) 1.834 2.246 ( 0.000 0.000 5.226) 5.226 2.254 ( -0.000 -0.000 -3.516) 3.516 2.343 ( -0.000 -0.000 -1.029) 1.029 2.364 ( 0.000 0.000 -0.566) 0.566 2.365 ( 0.000 0.000 2.257) 2.257 2.389 ( -0.000 -0.000 -6.091) 6.091 2.416 ( 0.000 0.000 -2.775) 2.775 2.438 ( 0.000 0.000 -0.504) 0.504 2.458 ( -0.000 -0.000 -3.040) 3.040 2.460 ( -0.000 -0.000 2.418) 2.418 2.491 ( -0.000 -0.000 -0.472) 0.472 2.508 ( 0.000 0.000 2.408) 2.408 2.538 ( 0.000 0.000 -0.466) 0.466 2.539 ( 0.000 0.000 3.447) 3.447 2.563 ( -0.000 -0.000 2.148) 2.148 2.631 ( 0.000 0.000 0.699) 0.699 2.644 ( 0.000 0.000 2.070) 2.070 2.651 ( -0.000 -0.000 -1.084) 1.084 2.671 ( 0.000 0.000 -1.379) 1.379 2.747 ( 0.000 0.000 9.775) 9.775 2.778 ( 0.000 0.000 2.176) 2.176 2.863 ( 0.000 0.000 -4.107) 4.107 2.878 ( 0.000 0.000 -0.545) 0.545 2.930 ( 0.000 0.000 1.495) 1.495 2.946 ( -0.000 -0.000 1.869) 1.869 2.948 ( 0.000 0.000 -1.326) 1.326 3.038 ( -0.000 -0.000 -5.793) 5.793 3.085 ( -0.000 -0.000 0.112) 0.112 3.104 ( 0.000 0.000 -3.556) 3.556 3.230 ( 0.000 0.000 0.798) 0.798 3.239 ( 0.000 0.000 0.193) 0.193 3.263 ( 0.000 0.000 3.119) 3.119 3.329 ( 0.000 0.000 -1.365) 1.365 3.379 ( 0.000 0.000 0.339) 0.339 3.432 ( 0.000 0.000 -3.166) 3.166 3.457 ( -0.000 -0.000 2.317) 2.317 3.532 ( 0.000 0.000 -5.147) 5.147 3.604 ( 0.000 0.000 6.673) 6.673 3.678 ( 0.000 0.000 -0.267) 0.267 3.841 ( 0.000 0.000 -1.390) 1.390 3.867 ( 0.000 0.000 -3.505) 3.505 3.889 ( -0.000 -0.000 6.291) 6.291 3.998 ( 0.000 0.000 -4.926) 4.926 4.158 ( 0.000 0.000 0.812) 0.812 4.177 ( -0.000 -0.000 -1.094) 1.094 4.239 ( 0.000 0.000 -0.393) 0.393 4.266 ( 0.000 0.000 -3.415) 3.415 4.371 ( -0.000 -0.000 3.161) 3.161 4.439 ( 0.000 0.000 -3.813) 3.813 4.560 ( 0.000 0.000 4.084) 4.084 4.586 ( 0.000 0.000 0.715) 0.715 4.588 ( -0.000 -0.000 0.502) 0.502 4.658 ( 0.000 0.000 2.775) 2.775 4.663 ( -0.000 -0.000 -4.953) 4.953 4.693 ( 0.000 0.000 -1.202) 1.202 4.949 ( 0.000 0.000 7.212) 7.212 5.087 ( 0.000 0.000 -6.350) 6.350 5.332 ( 0.000 0.000 0.914) 0.914 5.335 ( 0.000 0.000 0.555) 0.555 9.596 ( 0.000 0.000 2.997) 2.997 9.655 ( 0.000 0.000 -3.010) 3.010 9.834 ( -0.000 -0.000 0.111) 0.111 9.842 ( 0.000 0.000 -0.657) 0.657 ======================= Grid point 94 (19/21) ======================= q-point: ( 0.17 0.17 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 5.621 9.735 10.270) 15.226 0.924 ( 4.707 8.152 11.686) 15.006 1.091 ( 2.872 4.975 -6.644) 8.783 1.144 ( 3.840 6.650 -9.219) 11.998 1.313 ( -0.644 -1.116 3.368) 3.606 1.332 ( -1.533 -2.656 4.116) 5.133 1.415 ( -0.943 -1.633 -3.765) 4.211 1.425 ( 2.147 3.718 1.748) 4.635 1.529 ( 0.361 0.625 4.543) 4.600 1.557 ( 0.831 1.439 -0.090) 1.664 1.572 ( 1.110 1.923 -1.346) 2.597 1.662 ( -1.206 -2.089 -4.384) 5.003 1.829 ( 2.540 4.400 0.080) 5.081 1.831 ( 1.972 3.415 1.923) 4.387 1.882 ( 1.152 1.995 1.073) 2.542 1.924 ( -0.902 -1.563 5.482) 5.772 1.960 ( 2.081 3.604 -5.181) 6.645 2.053 ( -1.463 -2.535 -6.404) 7.041 2.152 ( 2.788 4.830 1.781) 5.854 2.192 ( 2.566 4.444 -2.309) 5.627 2.243 ( -0.796 -1.379 2.536) 2.995 2.246 ( -0.110 -0.190 1.471) 1.488 2.271 ( -0.410 -0.710 0.072) 0.823 2.310 ( -0.592 -1.025 -3.116) 3.333 2.323 ( 0.256 0.444 2.757) 2.805 2.346 ( 1.500 2.597 0.035) 2.999 2.372 ( 2.562 4.437 0.659) 5.166 2.380 ( 3.187 5.520 1.054) 6.461 2.386 ( 1.059 1.834 1.391) 2.533 2.406 ( -0.174 -0.302 -1.027) 1.084 2.433 ( 1.517 2.628 -0.519) 3.079 2.471 ( 0.622 1.078 -2.995) 3.244 2.548 ( -1.375 -2.382 2.100) 3.460 2.549 ( -1.191 -2.062 0.141) 2.386 2.618 ( -0.892 -1.544 0.477) 1.846 2.621 ( 0.616 1.067 -1.083) 1.640 2.660 ( -0.438 -0.758 5.266) 5.338 2.695 ( -2.261 -3.915 1.269) 4.696 2.721 ( -1.384 -2.397 0.486) 2.810 2.741 ( -0.608 -1.053 -1.876) 2.236 2.770 ( -0.983 -1.703 1.260) 2.336 2.785 ( -0.204 -0.353 -0.559) 0.691 2.854 ( -2.306 -3.995 0.683) 4.663 2.884 ( 0.328 0.569 -0.204) 0.688 2.909 ( -1.846 -3.197 -0.972) 3.817 2.935 ( -1.068 -1.849 -3.049) 3.722 2.978 ( -1.148 -1.988 3.679) 4.337 3.066 ( -0.669 -1.158 -5.121) 5.292 3.129 ( -3.202 -5.546 1.286) 6.532 3.151 ( -3.466 -6.004 -1.589) 7.112 3.287 ( -0.938 -1.625 2.531) 3.151 3.324 ( -1.398 -2.421 0.543) 2.847 3.353 ( 0.173 0.299 -0.770) 0.844 3.357 ( 0.347 0.600 0.158) 0.711 3.364 ( -2.619 -4.536 2.961) 6.017 3.417 ( -2.026 -3.510 -2.717) 4.879 3.505 ( 0.635 1.100 -0.682) 1.441 3.514 ( 0.219 0.379 -1.426) 1.491 3.569 ( 1.010 1.749 6.068) 6.395 3.657 ( 1.053 1.823 -2.624) 3.364 3.783 ( 2.533 4.387 -1.264) 5.221 3.800 ( 3.518 6.093 5.121) 8.702 3.810 ( 0.903 1.565 -4.500) 4.849 3.888 ( 3.825 6.625 -3.873) 8.575 4.216 ( -1.924 -3.333 0.671) 3.907 4.226 ( -1.651 -2.860 -0.571) 3.352 4.268 ( 0.111 0.193 -0.071) 0.233 4.288 ( -0.537 -0.930 -2.063) 2.325 4.374 ( 0.870 1.508 0.327) 1.771 4.393 ( 0.719 1.245 -1.333) 1.960 4.590 ( -0.663 -1.148 1.395) 1.924 4.596 ( -0.309 -0.535 0.622) 0.877 4.601 ( 0.134 0.231 0.416) 0.494 4.611 ( 0.480 0.831 0.355) 1.023 4.682 ( -0.537 -0.929 -0.174) 1.087 4.694 ( -0.780 -1.352 -2.027) 2.558 4.971 ( -0.817 -1.415 7.434) 7.611 5.100 ( -0.433 -0.750 -5.403) 5.472 5.365 ( -1.326 -2.297 0.764) 2.760 5.365 ( -1.233 -2.136 0.605) 2.540 9.636 ( -0.412 -0.713 3.405) 3.504 9.703 ( -0.780 -1.351 -3.285) 3.637 9.774 ( 1.276 2.211 0.939) 2.720 9.805 ( 0.562 0.974 -1.983) 2.279 ======================= Grid point 95 (20/21) ======================= q-point: ( 0.33 0.17 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 4.680 5.165 8.435) 10.942 1.096 ( 6.060 7.324 6.213) 11.356 1.167 ( 1.227 1.351 4.356) 4.722 1.243 ( -3.907 1.085 -2.259) 4.641 1.269 ( -0.771 3.926 3.377) 5.235 1.325 ( 1.809 2.316 -6.880) 7.482 1.355 ( -4.619 1.209 -2.981) 5.629 1.429 ( -2.249 -0.695 -5.348) 5.843 1.552 ( -0.677 -0.226 0.403) 0.820 1.563 ( 2.151 -0.295 -0.371) 2.202 1.594 ( 0.615 -2.345 -0.822) 2.560 1.634 ( 1.261 -5.261 -3.765) 6.591 1.877 ( 2.417 0.320 5.078) 5.633 1.890 ( 2.483 3.715 2.188) 4.975 1.919 ( -0.556 4.242 0.745) 4.342 1.948 ( 0.978 -1.745 3.214) 3.786 2.022 ( 3.300 -2.136 -3.599) 5.330 2.034 ( 1.435 -2.710 -4.396) 5.360 2.216 ( -0.016 2.774 3.716) 4.637 2.227 ( -1.588 2.995 3.260) 4.703 2.237 ( -1.278 1.896 1.668) 2.831 2.248 ( 0.294 0.566 1.867) 1.973 2.285 ( -0.699 1.957 -2.519) 3.266 2.323 ( 4.841 1.346 -1.498) 5.243 2.344 ( 1.932 0.928 1.287) 2.500 2.382 ( 0.488 0.964 -2.447) 2.675 2.398 ( -0.002 0.411 -1.826) 1.872 2.414 ( -1.905 1.144 -2.833) 3.600 2.450 ( 0.859 3.000 0.769) 3.214 2.473 ( -0.362 0.984 -2.107) 2.354 2.480 ( -1.667 -0.761 -0.122) 1.836 2.486 ( -0.731 -1.573 -0.317) 1.763 2.506 ( 2.800 3.171 2.350) 4.839 2.517 ( 2.295 2.525 0.749) 3.494 2.572 ( -4.231 1.068 2.261) 4.915 2.591 ( -3.113 0.999 1.586) 3.634 2.629 ( -0.760 -1.595 0.468) 1.827 2.655 ( -1.320 -1.216 -2.081) 2.748 2.688 ( 1.165 -1.854 2.088) 3.026 2.705 ( -3.561 0.515 0.495) 3.632 2.738 ( -1.892 -0.855 5.036) 5.448 2.767 ( -1.860 -3.174 4.372) 5.714 2.811 ( 4.552 -5.227 -2.831) 7.487 2.851 ( 1.248 -4.867 0.721) 5.076 2.864 ( -0.721 -5.376 -1.273) 5.572 2.884 ( 1.221 -2.665 -2.770) 4.033 2.938 ( -1.149 -2.894 4.014) 5.080 3.031 ( -0.431 -2.116 -4.634) 5.113 3.102 ( -0.098 2.213 -0.286) 2.233 3.122 ( 0.819 1.276 -2.589) 3.001 3.260 ( -2.173 0.030 0.567) 2.245 3.268 ( -3.003 -0.889 1.049) 3.303 3.287 ( -0.440 0.235 -0.275) 0.569 3.333 ( -2.243 -0.395 -2.289) 3.229 3.373 ( 0.351 0.182 0.758) 0.855 3.395 ( 1.391 -1.617 -0.805) 2.280 3.516 ( -1.564 3.008 1.350) 3.649 3.541 ( 0.726 1.107 -1.361) 1.899 3.600 ( 0.820 1.158 5.003) 5.201 3.671 ( 0.156 -0.106 -1.736) 1.747 3.821 ( 0.656 -1.072 -1.603) 2.037 3.839 ( 2.030 -0.840 -3.060) 3.767 3.891 ( 1.587 2.994 5.965) 6.861 3.995 ( 2.336 3.668 -4.596) 6.327 4.159 ( -1.236 -1.931 0.398) 2.327 4.170 ( -1.091 -2.792 -0.789) 3.100 4.268 ( -1.351 1.152 -1.586) 2.381 4.276 ( -0.286 0.811 -2.386) 2.536 4.382 ( -0.788 0.996 1.474) 1.946 4.421 ( 1.650 -0.550 -2.355) 2.928 4.551 ( -0.696 -2.024 4.179) 4.695 4.597 ( -0.529 1.099 1.002) 1.579 4.607 ( -0.577 1.458 0.379) 1.613 4.637 ( 1.701 0.257 0.637) 1.835 4.670 ( -0.573 -0.792 -2.052) 2.274 4.679 ( 0.465 -1.079 -2.111) 2.416 4.949 ( -0.415 -0.731 7.274) 7.322 5.088 ( -0.254 -0.304 -6.429) 6.441 5.333 ( -0.582 -0.883 0.856) 1.360 5.334 ( -0.485 -0.990 0.667) 1.289 9.627 ( -1.488 2.176 2.847) 3.880 9.684 ( -1.564 1.609 -2.834) 3.614 9.803 ( 1.781 -1.476 0.284) 2.330 9.814 ( 1.330 -2.160 -0.874) 2.683 ======================= Grid point 101 (21/21) ======================= q-point: ( 0.33 0.33 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.000 -0.000 7.333) 7.333 1.192 ( -0.293 -0.508 7.983) 8.005 1.192 ( 0.293 0.508 7.983) 8.005 1.223 ( -0.000 -0.000 -4.396) 4.396 1.364 ( -0.197 -0.341 -9.536) 9.544 1.364 ( 0.197 0.341 -9.536) 9.544 1.389 ( -1.959 -3.394 3.768) 5.437 1.389 ( 1.959 3.394 3.768) 5.437 1.519 ( -0.000 -0.000 1.171) 1.171 1.569 ( -0.000 -0.000 -3.776) 3.776 1.575 ( -0.057 -0.099 -2.549) 2.551 1.575 ( 0.057 0.099 -2.549) 2.551 1.846 ( -0.000 -0.000 5.611) 5.611 1.918 ( 0.000 0.000 -2.457) 2.457 1.956 ( -0.395 -0.685 0.914) 1.209 1.956 ( 0.395 0.685 0.914) 1.209 2.004 ( -0.961 -1.664 -1.499) 2.437 2.004 ( 0.961 1.664 -1.499) 2.437 2.245 ( -0.000 -0.000 5.235) 5.235 2.248 ( -0.392 -0.680 3.684) 3.767 2.248 ( 0.392 0.680 3.684) 3.767 2.274 ( 0.000 0.000 1.021) 1.021 2.292 ( -0.000 -0.000 -1.555) 1.555 2.349 ( -0.534 -0.925 -0.286) 1.105 2.349 ( 0.534 0.925 -0.286) 1.105 2.395 ( 0.000 0.000 -8.638) 8.638 2.404 ( -0.080 -0.139 0.747) 0.764 2.404 ( 0.080 0.139 0.747) 0.764 2.481 ( -0.218 -0.378 -2.100) 2.144 2.481 ( 0.218 0.378 -2.100) 2.144 2.509 ( 0.000 0.000 0.510) 0.510 2.531 ( 0.000 0.000 -1.634) 1.634 2.545 ( -1.443 -2.500 2.606) 3.889 2.545 ( 1.443 2.500 2.606) 3.889 2.592 ( -1.754 -3.039 1.134) 3.687 2.592 ( 1.754 3.039 1.134) 3.687 2.610 ( -1.694 -2.934 1.652) 3.769 2.610 ( 1.694 2.934 1.652) 3.769 2.703 ( -2.083 -3.607 -3.299) 5.313 2.703 ( 2.083 3.607 -3.299) 5.314 2.727 ( -0.000 -0.000 8.819) 8.819 2.746 ( -0.000 -0.000 0.594) 0.594 2.753 ( -0.276 -0.478 0.126) 0.566 2.753 ( 0.276 0.478 0.126) 0.566 2.754 ( -0.000 -0.000 0.648) 0.648 2.863 ( -0.000 -0.000 -3.001) 3.001 2.908 ( -0.000 -0.000 5.342) 5.342 3.011 ( -0.000 -0.000 -4.897) 4.897 3.148 ( -0.236 -0.409 0.370) 0.600 3.148 ( 0.236 0.409 0.370) 0.600 3.229 ( -0.000 -0.000 0.501) 0.501 3.272 ( -0.000 -0.000 -4.810) 4.810 3.297 ( -0.839 -1.454 -2.314) 2.859 3.297 ( 0.839 1.454 -2.314) 2.859 3.392 ( -0.219 -0.379 1.386) 1.454 3.392 ( 0.219 0.379 1.386) 1.454 3.549 ( -0.234 -0.405 3.321) 3.354 3.549 ( 0.234 0.405 3.321) 3.354 3.643 ( -1.347 -2.332 -0.860) 2.827 3.643 ( 1.347 2.332 -0.860) 2.827 3.813 ( -0.481 -0.833 -2.413) 2.598 3.813 ( 0.481 0.833 -2.413) 2.598 3.922 ( -0.000 -0.000 6.453) 6.453 4.032 ( -0.000 -0.000 -4.921) 4.921 4.142 ( -0.104 -0.180 -0.276) 0.346 4.142 ( 0.104 0.180 -0.276) 0.346 4.282 ( -0.094 -0.163 -2.473) 2.480 4.282 ( 0.094 0.163 -2.473) 2.480 4.404 ( -0.551 -0.954 -1.051) 1.523 4.404 ( 0.551 0.954 -1.051) 1.523 4.528 ( -0.000 -0.000 6.843) 6.843 4.624 ( -0.728 -1.260 1.883) 2.380 4.624 ( 0.728 1.260 1.883) 2.380 4.643 ( -1.034 -1.791 -0.001) 2.068 4.643 ( 1.034 1.791 -0.001) 2.068 4.667 ( -0.000 -0.000 -6.581) 6.581 4.941 ( -0.000 -0.000 7.282) 7.282 5.085 ( -0.000 -0.000 -6.888) 6.888 5.324 ( -0.011 -0.019 0.834) 0.835 5.324 ( 0.011 0.019 0.834) 0.835 9.665 ( -0.000 -0.000 2.600) 2.600 9.718 ( -0.000 -0.000 -2.722) 2.722 9.773 ( -0.147 -0.254 -0.178) 0.343 9.773 ( 0.147 0.254 -0.178) 0.343 =================== 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 3/15120 10.0 203.249 203.249 145.672 -0.000 0.000 -0.000 3/15120 20.0 19.456 19.456 19.201 -0.000 0.000 -0.000 3/15120 30.0 7.012 7.012 7.574 0.000 0.000 -0.000 3/15120 40.0 4.002 4.002 4.477 0.000 0.000 -0.000 3/15120 50.0 2.782 2.782 3.167 0.000 0.000 -0.000 3/15120 60.0 2.143 2.143 2.466 0.000 0.000 -0.000 3/15120 70.0 1.755 1.755 2.036 0.000 0.000 -0.000 3/15120 80.0 1.497 1.497 1.748 0.000 0.000 -0.000 3/15120 90.0 1.313 1.313 1.544 0.000 0.000 -0.000 3/15120 100.0 1.177 1.177 1.391 0.000 0.000 -0.000 3/15120 110.0 1.071 1.071 1.273 0.000 0.000 -0.000 3/15120 120.0 0.986 0.986 1.178 0.000 0.000 -0.000 3/15120 130.0 0.916 0.916 1.099 0.000 0.000 -0.000 3/15120 140.0 0.858 0.858 1.033 0.000 0.000 -0.000 3/15120 150.0 0.808 0.808 0.976 0.000 0.000 -0.000 3/15120 160.0 0.764 0.764 0.926 0.000 0.000 -0.000 3/15120 170.0 0.726 0.726 0.881 0.000 0.000 -0.000 3/15120 180.0 0.692 0.692 0.841 0.000 0.000 -0.000 3/15120 190.0 0.661 0.661 0.805 0.000 0.000 -0.000 3/15120 200.0 0.633 0.633 0.772 0.000 0.000 -0.000 3/15120 210.0 0.608 0.608 0.742 0.000 0.000 -0.000 3/15120 220.0 0.585 0.585 0.714 0.000 0.000 -0.000 3/15120 230.0 0.563 0.563 0.688 0.000 0.000 -0.000 3/15120 240.0 0.543 0.543 0.665 0.000 0.000 -0.000 3/15120 250.0 0.525 0.525 0.642 0.000 0.000 -0.000 3/15120 260.0 0.508 0.508 0.621 0.000 0.000 -0.000 3/15120 270.0 0.492 0.492 0.602 0.000 0.000 -0.000 3/15120 280.0 0.477 0.477 0.584 0.000 0.000 -0.000 3/15120 290.0 0.463 0.463 0.566 0.000 0.000 -0.000 3/15120 300.0 0.449 0.449 0.550 0.000 0.000 -0.000 3/15120 310.0 0.437 0.437 0.535 0.000 0.000 -0.000 3/15120 320.0 0.425 0.425 0.520 0.000 0.000 -0.000 3/15120 330.0 0.414 0.414 0.506 0.000 0.000 -0.000 3/15120 340.0 0.403 0.403 0.493 0.000 0.000 -0.000 3/15120 350.0 0.393 0.393 0.481 0.000 0.000 -0.000 3/15120 360.0 0.384 0.384 0.469 0.000 0.000 -0.000 3/15120 370.0 0.375 0.375 0.458 0.000 0.000 -0.000 3/15120 380.0 0.366 0.366 0.447 0.000 0.000 -0.000 3/15120 390.0 0.358 0.358 0.437 0.000 0.000 -0.000 3/15120 400.0 0.350 0.350 0.427 0.000 0.000 -0.000 3/15120 410.0 0.342 0.342 0.418 0.000 0.000 -0.000 3/15120 420.0 0.335 0.335 0.409 0.000 0.000 -0.000 3/15120 430.0 0.328 0.328 0.400 0.000 0.000 -0.000 3/15120 440.0 0.321 0.321 0.392 0.000 0.000 -0.000 3/15120 450.0 0.315 0.315 0.384 0.000 0.000 -0.000 3/15120 460.0 0.309 0.309 0.376 0.000 0.000 -0.000 3/15120 470.0 0.303 0.303 0.369 0.000 0.000 -0.000 3/15120 480.0 0.297 0.297 0.362 0.000 0.000 -0.000 3/15120 490.0 0.292 0.292 0.355 0.000 0.000 -0.000 3/15120 500.0 0.286 0.286 0.349 0.000 0.000 -0.000 3/15120 510.0 0.281 0.281 0.342 0.000 0.000 -0.000 3/15120 520.0 0.276 0.276 0.336 0.000 0.000 -0.000 3/15120 530.0 0.272 0.272 0.330 0.000 0.000 -0.000 3/15120 540.0 0.267 0.267 0.325 0.000 0.000 -0.000 3/15120 550.0 0.263 0.263 0.319 0.000 0.000 -0.000 3/15120 560.0 0.258 0.258 0.314 0.000 0.000 -0.000 3/15120 570.0 0.254 0.254 0.309 0.000 0.000 -0.000 3/15120 580.0 0.250 0.250 0.304 0.000 0.000 -0.000 3/15120 590.0 0.246 0.246 0.299 0.000 0.000 -0.000 3/15120 600.0 0.243 0.243 0.294 0.000 0.000 -0.000 3/15120 610.0 0.239 0.239 0.290 0.000 0.000 -0.000 3/15120 620.0 0.235 0.235 0.286 0.000 0.000 -0.000 3/15120 630.0 0.232 0.232 0.281 0.000 0.000 -0.000 3/15120 640.0 0.229 0.229 0.277 0.000 0.000 -0.000 3/15120 650.0 0.225 0.225 0.273 0.000 0.000 -0.000 3/15120 660.0 0.222 0.222 0.269 0.000 0.000 -0.000 3/15120 670.0 0.219 0.219 0.266 0.000 0.000 -0.000 3/15120 680.0 0.216 0.216 0.262 0.000 0.000 -0.000 3/15120 690.0 0.213 0.213 0.258 0.000 0.000 -0.000 3/15120 700.0 0.210 0.210 0.255 0.000 0.000 -0.000 3/15120 710.0 0.208 0.208 0.251 0.000 0.000 -0.000 3/15120 720.0 0.205 0.205 0.248 0.000 0.000 -0.000 3/15120 730.0 0.202 0.202 0.245 0.000 0.000 -0.000 3/15120 740.0 0.200 0.200 0.242 0.000 0.000 -0.000 3/15120 750.0 0.197 0.197 0.239 0.000 0.000 -0.000 3/15120 760.0 0.195 0.195 0.236 0.000 0.000 -0.000 3/15120 770.0 0.193 0.193 0.233 0.000 0.000 -0.000 3/15120 780.0 0.190 0.190 0.230 0.000 0.000 -0.000 3/15120 790.0 0.188 0.188 0.227 0.000 0.000 -0.000 3/15120 800.0 0.186 0.186 0.225 0.000 0.000 -0.000 3/15120 810.0 0.184 0.184 0.222 0.000 0.000 -0.000 3/15120 820.0 0.182 0.182 0.219 0.000 0.000 -0.000 3/15120 830.0 0.180 0.180 0.217 0.000 0.000 -0.000 3/15120 840.0 0.178 0.178 0.214 0.000 0.000 -0.000 3/15120 850.0 0.176 0.176 0.212 0.000 0.000 -0.000 3/15120 860.0 0.174 0.174 0.210 0.000 0.000 -0.000 3/15120 870.0 0.172 0.172 0.207 0.000 0.000 -0.000 3/15120 880.0 0.170 0.170 0.205 0.000 0.000 -0.000 3/15120 890.0 0.168 0.168 0.203 0.000 0.000 -0.000 3/15120 900.0 0.166 0.166 0.201 0.000 0.000 -0.000 3/15120 910.0 0.165 0.165 0.199 0.000 0.000 -0.000 3/15120 920.0 0.163 0.163 0.196 0.000 0.000 -0.000 3/15120 930.0 0.161 0.161 0.194 0.000 0.000 -0.000 3/15120 940.0 0.160 0.160 0.192 0.000 0.000 -0.000 3/15120 950.0 0.158 0.158 0.191 0.000 0.000 -0.000 3/15120 960.0 0.157 0.157 0.189 0.000 0.000 -0.000 3/15120 970.0 0.155 0.155 0.187 0.000 0.000 -0.000 3/15120 980.0 0.154 0.154 0.185 0.000 0.000 -0.000 3/15120 990.0 0.152 0.152 0.183 0.000 0.000 -0.000 3/15120 1000.0 0.151 0.151 0.181 0.000 0.000 -0.000 3/15120 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:21:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|