----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:52:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.973361124999999 4.973361124999999 4.973361124999999 b 4.973361124999999 -4.973361124999999 4.973361124999999 c 4.973361124999999 4.973361124999999 -4.973361124999999 Atomic positions (fractional): *1 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 2 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 3 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 4 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 *5 N 0.75000000000000 0.46860899131516 0.71860899131516 14.007 6 N 0.46860899131516 0.71860899131516 0.75000000000000 14.007 7 N 0.78139100868484 0.25000000000000 0.03139100868484 14.007 8 N 0.03139100868484 0.78139100868484 0.25000000000000 14.007 9 N 0.71860899131516 0.75000000000000 0.46860899131516 14.007 10 N 0.25000000000000 0.03139100868484 0.78139100868484 14.007 11 N 0.25000000000000 0.53139100868484 0.28139100868484 14.007 12 N 0.53139100868484 0.28139100868484 0.25000000000000 14.007 13 N 0.21860899131516 0.75000000000000 0.96860899131516 14.007 14 N 0.96860899131516 0.21860899131516 0.75000000000000 14.007 15 N 0.28139100868484 0.25000000000000 0.53139100868484 14.007 16 N 0.75000000000000 0.96860899131516 0.21860899131516 14.007 *17 Mg 0.76329468801208 0.22838381503470 0.27049946516656 24.305 18 Mg 0.00720477715448 0.46508912702262 0.73670531198792 24.305 19 Mg 0.04211565013186 0.27161618496530 0.03491087297738 24.305 20 Mg 0.73670531198792 0.00720477715448 0.46508912702262 24.305 21 Mg 0.49279522284552 0.22950053483344 0.45788434986814 24.305 22 Mg 0.46508912702262 0.73670531198792 0.00720477715448 24.305 23 Mg 0.03491087297738 0.04211565013186 0.27161618496530 24.305 24 Mg 0.22950053483344 0.45788434986814 0.49279522284552 24.305 25 Mg 0.22838381503470 0.27049946516656 0.76329468801208 24.305 26 Mg 0.45788434986814 0.49279522284552 0.22950053483344 24.305 27 Mg 0.27161618496530 0.03491087297738 0.04211565013186 24.305 28 Mg 0.27049946516656 0.76329468801208 0.22838381503470 24.305 29 Mg 0.77049946516656 0.54211565013186 0.50720477715448 24.305 30 Mg 0.96508912702262 0.95788434986814 0.72838381503470 24.305 31 Mg 0.53491087297738 0.26329468801208 0.99279522284552 24.305 32 Mg 0.50720477715448 0.77049946516656 0.54211565013186 24.305 33 Mg 0.26329468801208 0.99279522284552 0.53491087297738 24.305 34 Mg 0.95788434986814 0.72838381503470 0.96508912702262 24.305 35 Mg 0.99279522284552 0.53491087297738 0.26329468801208 24.305 36 Mg 0.23670531198792 0.77161618496530 0.72950053483344 24.305 37 Mg 0.77161618496530 0.72950053483344 0.23670531198792 24.305 38 Mg 0.54211565013186 0.50720477715448 0.77049946516656 24.305 39 Mg 0.72838381503470 0.96508912702262 0.95788434986814 24.305 40 Mg 0.72950053483344 0.23670531198792 0.77161618496530 24.305 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.946722249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.946722249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.946722249999999 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 3 4 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 4 *5 N 0.71860899131516 0.00000000000000 0.75000000000000 14.007 > 5 6 N 0.50000000000000 0.25000000000000 0.21860899131516 14.007 > 6 7 N 0.75000000000000 0.28139100868484 0.50000000000000 14.007 > 7 8 N 0.00000000000000 0.25000000000000 0.78139100868484 14.007 > 8 9 N 0.25000000000000 0.21860899131516 0.50000000000000 14.007 > 9 10 N 0.28139100868484 0.50000000000000 0.75000000000000 14.007 > 10 11 N 0.78139100868484 0.50000000000000 0.75000000000000 14.007 > 11 12 N 0.00000000000000 0.25000000000000 0.28139100868484 14.007 > 12 13 N 0.75000000000000 0.21860899131516 0.00000000000000 14.007 > 13 14 N 0.50000000000000 0.25000000000000 0.71860899131516 14.007 > 14 15 N 0.25000000000000 0.28139100868484 0.00000000000000 14.007 > 15 16 N 0.21860899131516 0.00000000000000 0.75000000000000 14.007 > 16 17 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 1 18 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 2 19 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 3 20 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 4 21 N 0.21860899131516 0.50000000000000 0.25000000000000 14.007 > 5 22 N 0.00000000000000 0.75000000000000 0.71860899131516 14.007 > 6 23 N 0.25000000000000 0.78139100868484 0.00000000000000 14.007 > 7 24 N 0.50000000000000 0.75000000000000 0.28139100868484 14.007 > 8 25 N 0.75000000000000 0.71860899131516 0.00000000000000 14.007 > 9 26 N 0.78139100868484 0.00000000000000 0.25000000000000 14.007 > 10 27 N 0.28139100868484 0.00000000000000 0.25000000000000 14.007 > 11 28 N 0.50000000000000 0.75000000000000 0.78139100868484 14.007 > 12 29 N 0.25000000000000 0.71860899131516 0.50000000000000 14.007 > 13 30 N 0.00000000000000 0.75000000000000 0.21860899131516 14.007 > 14 31 N 0.75000000000000 0.78139100868484 0.50000000000000 14.007 > 15 32 N 0.71860899131516 0.50000000000000 0.25000000000000 14.007 > 16 *33 Mg 0.36779429609459 0.90270516907197 0.86058951894011 24.305 > 17 34 Mg 0.59729483092803 0.13941048105989 0.86779429609459 24.305 > 18 35 Mg 0.13220570390541 0.90270516907197 0.13941048105989 24.305 > 19 36 Mg 0.36779429609459 0.09729483092803 0.63941048105989 24.305 > 20 37 Mg 0.59729483092803 0.86058951894011 0.63220570390541 24.305 > 21 38 Mg 0.13941048105989 0.86779429609459 0.59729483092803 24.305 > 22 39 Mg 0.13941048105989 0.13220570390541 0.90270516907197 24.305 > 23 40 Mg 0.36058951894011 0.13220570390541 0.09729483092803 24.305 > 24 41 Mg 0.40270516907197 0.36058951894011 0.86779429609459 24.305 > 25 42 Mg 0.13220570390541 0.09729483092803 0.36058951894011 24.305 > 26 43 Mg 0.40270516907197 0.63941048105989 0.63220570390541 24.305 > 27 44 Mg 0.36058951894011 0.86779429609459 0.40270516907197 24.305 > 28 45 Mg 0.13941048105989 0.36779429609459 0.40270516907197 24.305 > 29 46 Mg 0.36058951894011 0.36779429609459 0.59729483092803 24.305 > 30 47 Mg 0.36058951894011 0.63220570390541 0.90270516907197 24.305 > 31 48 Mg 0.90270516907197 0.63941048105989 0.86779429609459 24.305 > 32 49 Mg 0.13220570390541 0.40270516907197 0.86058951894011 24.305 > 33 50 Mg 0.36779429609459 0.59729483092803 0.36058951894011 24.305 > 34 51 Mg 0.90270516907197 0.36058951894011 0.63220570390541 24.305 > 35 52 Mg 0.13220570390541 0.59729483092803 0.63941048105989 24.305 > 36 53 Mg 0.09729483092803 0.13941048105989 0.63220570390541 24.305 > 37 54 Mg 0.36779429609459 0.40270516907197 0.13941048105989 24.305 > 38 55 Mg 0.09729483092803 0.86058951894011 0.86779429609459 24.305 > 39 56 Mg 0.13941048105989 0.63220570390541 0.09729483092803 24.305 > 40 57 Mg 0.86779429609459 0.40270516907197 0.36058951894011 24.305 > 17 58 Mg 0.09729483092803 0.63941048105989 0.36779429609459 24.305 > 18 59 Mg 0.63220570390541 0.40270516907197 0.63941048105989 24.305 > 19 60 Mg 0.86779429609459 0.59729483092803 0.13941048105989 24.305 > 20 61 Mg 0.09729483092803 0.36058951894011 0.13220570390541 24.305 > 21 62 Mg 0.63941048105989 0.36779429609459 0.09729483092803 24.305 > 22 63 Mg 0.63941048105989 0.63220570390541 0.40270516907197 24.305 > 23 64 Mg 0.86058951894011 0.63220570390541 0.59729483092803 24.305 > 24 65 Mg 0.90270516907197 0.86058951894011 0.36779429609459 24.305 > 25 66 Mg 0.63220570390541 0.59729483092803 0.86058951894011 24.305 > 26 67 Mg 0.90270516907197 0.13941048105989 0.13220570390541 24.305 > 27 68 Mg 0.86058951894011 0.36779429609459 0.90270516907197 24.305 > 28 69 Mg 0.63941048105989 0.86779429609459 0.90270516907197 24.305 > 29 70 Mg 0.86058951894011 0.86779429609459 0.09729483092803 24.305 > 30 71 Mg 0.86058951894011 0.13220570390541 0.40270516907197 24.305 > 31 72 Mg 0.40270516907197 0.13941048105989 0.36779429609459 24.305 > 32 73 Mg 0.63220570390541 0.90270516907197 0.36058951894011 24.305 > 33 74 Mg 0.86779429609459 0.09729483092803 0.86058951894011 24.305 > 34 75 Mg 0.40270516907197 0.86058951894011 0.13220570390541 24.305 > 35 76 Mg 0.63220570390541 0.09729483092803 0.13941048105989 24.305 > 36 77 Mg 0.59729483092803 0.63941048105989 0.13220570390541 24.305 > 37 78 Mg 0.86779429609459 0.90270516907197 0.63941048105989 24.305 > 38 79 Mg 0.59729483092803 0.36058951894011 0.36779429609459 24.305 > 39 80 Mg 0.63941048105989 0.13220570390541 0.59729483092803 24.305 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.946722249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.946722249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.946722249999999 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 3 4 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 4 *5 N 0.71860899131516 0.00000000000000 0.75000000000000 14.007 > 5 6 N 0.50000000000000 0.25000000000000 0.21860899131516 14.007 > 6 7 N 0.75000000000000 0.28139100868484 0.50000000000000 14.007 > 7 8 N 0.00000000000000 0.25000000000000 0.78139100868484 14.007 > 8 9 N 0.25000000000000 0.21860899131516 0.50000000000000 14.007 > 9 10 N 0.28139100868484 0.50000000000000 0.75000000000000 14.007 > 10 11 N 0.78139100868484 0.50000000000000 0.75000000000000 14.007 > 11 12 N 0.00000000000000 0.25000000000000 0.28139100868484 14.007 > 12 13 N 0.75000000000000 0.21860899131516 0.00000000000000 14.007 > 13 14 N 0.50000000000000 0.25000000000000 0.71860899131516 14.007 > 14 15 N 0.25000000000000 0.28139100868484 0.00000000000000 14.007 > 15 16 N 0.21860899131516 0.00000000000000 0.75000000000000 14.007 > 16 17 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 1 18 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 2 19 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 3 20 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 4 21 N 0.21860899131516 0.50000000000000 0.25000000000000 14.007 > 5 22 N 0.00000000000000 0.75000000000000 0.71860899131516 14.007 > 6 23 N 0.25000000000000 0.78139100868484 0.00000000000000 14.007 > 7 24 N 0.50000000000000 0.75000000000000 0.28139100868484 14.007 > 8 25 N 0.75000000000000 0.71860899131516 0.00000000000000 14.007 > 9 26 N 0.78139100868484 0.00000000000000 0.25000000000000 14.007 > 10 27 N 0.28139100868484 0.00000000000000 0.25000000000000 14.007 > 11 28 N 0.50000000000000 0.75000000000000 0.78139100868484 14.007 > 12 29 N 0.25000000000000 0.71860899131516 0.50000000000000 14.007 > 13 30 N 0.00000000000000 0.75000000000000 0.21860899131516 14.007 > 14 31 N 0.75000000000000 0.78139100868484 0.50000000000000 14.007 > 15 32 N 0.71860899131516 0.50000000000000 0.25000000000000 14.007 > 16 *33 Mg 0.36779429609459 0.90270516907197 0.86058951894011 24.305 > 17 34 Mg 0.59729483092803 0.13941048105989 0.86779429609459 24.305 > 18 35 Mg 0.13220570390541 0.90270516907197 0.13941048105989 24.305 > 19 36 Mg 0.36779429609459 0.09729483092803 0.63941048105989 24.305 > 20 37 Mg 0.59729483092803 0.86058951894011 0.63220570390541 24.305 > 21 38 Mg 0.13941048105989 0.86779429609459 0.59729483092803 24.305 > 22 39 Mg 0.13941048105989 0.13220570390541 0.90270516907197 24.305 > 23 40 Mg 0.36058951894011 0.13220570390541 0.09729483092803 24.305 > 24 41 Mg 0.40270516907197 0.36058951894011 0.86779429609459 24.305 > 25 42 Mg 0.13220570390541 0.09729483092803 0.36058951894011 24.305 > 26 43 Mg 0.40270516907197 0.63941048105989 0.63220570390541 24.305 > 27 44 Mg 0.36058951894011 0.86779429609459 0.40270516907197 24.305 > 28 45 Mg 0.13941048105989 0.36779429609459 0.40270516907197 24.305 > 29 46 Mg 0.36058951894011 0.36779429609459 0.59729483092803 24.305 > 30 47 Mg 0.36058951894011 0.63220570390541 0.90270516907197 24.305 > 31 48 Mg 0.90270516907197 0.63941048105989 0.86779429609459 24.305 > 32 49 Mg 0.13220570390541 0.40270516907197 0.86058951894011 24.305 > 33 50 Mg 0.36779429609459 0.59729483092803 0.36058951894011 24.305 > 34 51 Mg 0.90270516907197 0.36058951894011 0.63220570390541 24.305 > 35 52 Mg 0.13220570390541 0.59729483092803 0.63941048105989 24.305 > 36 53 Mg 0.09729483092803 0.13941048105989 0.63220570390541 24.305 > 37 54 Mg 0.36779429609459 0.40270516907197 0.13941048105989 24.305 > 38 55 Mg 0.09729483092803 0.86058951894011 0.86779429609459 24.305 > 39 56 Mg 0.13941048105989 0.63220570390541 0.09729483092803 24.305 > 40 57 Mg 0.86779429609459 0.40270516907197 0.36058951894011 24.305 > 17 58 Mg 0.09729483092803 0.63941048105989 0.36779429609459 24.305 > 18 59 Mg 0.63220570390541 0.40270516907197 0.63941048105989 24.305 > 19 60 Mg 0.86779429609459 0.59729483092803 0.13941048105989 24.305 > 20 61 Mg 0.09729483092803 0.36058951894011 0.13220570390541 24.305 > 21 62 Mg 0.63941048105989 0.36779429609459 0.09729483092803 24.305 > 22 63 Mg 0.63941048105989 0.63220570390541 0.40270516907197 24.305 > 23 64 Mg 0.86058951894011 0.63220570390541 0.59729483092803 24.305 > 24 65 Mg 0.90270516907197 0.86058951894011 0.36779429609459 24.305 > 25 66 Mg 0.63220570390541 0.59729483092803 0.86058951894011 24.305 > 26 67 Mg 0.90270516907197 0.13941048105989 0.13220570390541 24.305 > 27 68 Mg 0.86058951894011 0.36779429609459 0.90270516907197 24.305 > 28 69 Mg 0.63941048105989 0.86779429609459 0.90270516907197 24.305 > 29 70 Mg 0.86058951894011 0.86779429609459 0.09729483092803 24.305 > 30 71 Mg 0.86058951894011 0.13220570390541 0.40270516907197 24.305 > 31 72 Mg 0.40270516907197 0.13941048105989 0.36779429609459 24.305 > 32 73 Mg 0.63220570390541 0.90270516907197 0.36058951894011 24.305 > 33 74 Mg 0.86779429609459 0.09729483092803 0.86058951894011 24.305 > 34 75 Mg 0.40270516907197 0.86058951894011 0.13220570390541 24.305 > 35 76 Mg 0.63220570390541 0.09729483092803 0.13941048105989 24.305 > 36 77 Mg 0.59729483092803 0.63941048105989 0.13220570390541 24.305 > 37 78 Mg 0.86779429609459 0.90270516907197 0.63941048105989 24.305 > 38 79 Mg 0.59729483092803 0.36058951894011 0.36779429609459 24.305 > 39 80 Mg 0.63941048105989 0.13220570390541 0.59729483092803 24.305 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6347370 0.0000000 0.0000000 0.0000000 5.6347370 0.0000000 0.0000000 0.0000000 5.6347370 -------------------------- Born effective charges -------------------------- 1 N -2.6125004 -0.1663764 0.1770638 -0.1770638 -2.6125004 -0.1663764 0.1663764 -0.1770638 -2.6125004 2 N -2.6125004 -0.1663764 -0.1770638 -0.1770638 -2.6125004 0.1663764 -0.1663764 0.1770638 -2.6125004 3 N -2.6125004 0.1663764 0.1770638 0.1770638 -2.6125004 0.1663764 0.1663764 0.1770638 -2.6125004 4 N -2.6125004 0.1663764 -0.1770638 0.1770638 -2.6125004 -0.1663764 -0.1663764 -0.1770638 -2.6125004 5 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 6 N -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 7 N -2.6678886 0.0000000 0.1592679 0.0000000 -2.5254593 0.0000000 0.1491814 0.0000000 -2.5039800 8 N -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 9 N -2.6678886 0.0000000 -0.1592679 0.0000000 -2.5254593 0.0000000 -0.1491814 0.0000000 -2.5039800 10 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 11 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 12 N -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 13 N -2.6678886 0.0000000 0.1592679 0.0000000 -2.5254593 0.0000000 0.1491814 0.0000000 -2.5039800 14 N -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 15 N -2.6678886 0.0000000 -0.1592679 0.0000000 -2.5254593 0.0000000 -0.1491814 0.0000000 -2.5039800 16 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 17 Mg 1.8060045 -0.0101939 0.0086035 -0.0143755 1.6697319 -0.0619220 -0.0090571 -0.0175706 1.6791778 18 Mg 1.6697319 -0.0619220 0.0143755 -0.0175706 1.6791778 0.0090571 0.0101939 -0.0086035 1.8060045 19 Mg 1.8060045 0.0101939 0.0086035 0.0143755 1.6697319 0.0619220 -0.0090571 0.0175706 1.6791778 20 Mg 1.8060045 0.0101939 -0.0086035 0.0143755 1.6697319 -0.0619220 0.0090571 -0.0175706 1.6791778 21 Mg 1.6697319 0.0619220 -0.0143755 0.0175706 1.6791778 0.0090571 -0.0101939 -0.0086035 1.8060045 22 Mg 1.6791778 0.0090571 -0.0175706 -0.0086035 1.8060045 0.0101939 -0.0619220 0.0143755 1.6697319 23 Mg 1.6791778 -0.0090571 0.0175706 0.0086035 1.8060045 0.0101939 0.0619220 0.0143755 1.6697319 24 Mg 1.6791778 0.0090571 0.0175706 -0.0086035 1.8060045 -0.0101939 0.0619220 -0.0143755 1.6697319 25 Mg 1.6697319 -0.0619220 -0.0143755 -0.0175706 1.6791778 -0.0090571 -0.0101939 0.0086035 1.8060045 26 Mg 1.8060045 -0.0101939 -0.0086035 -0.0143755 1.6697319 0.0619220 0.0090571 0.0175706 1.6791778 27 Mg 1.6697319 0.0619220 0.0143755 0.0175706 1.6791778 -0.0090571 0.0101939 0.0086035 1.8060045 28 Mg 1.6791778 -0.0090571 -0.0175706 0.0086035 1.8060045 -0.0101939 -0.0619220 -0.0143755 1.6697319 29 Mg 1.6791778 0.0090571 0.0175706 -0.0086035 1.8060045 -0.0101939 0.0619220 -0.0143755 1.6697319 30 Mg 1.6791778 -0.0090571 0.0175706 0.0086035 1.8060045 0.0101939 0.0619220 0.0143755 1.6697319 31 Mg 1.6791778 0.0090571 -0.0175706 -0.0086035 1.8060045 0.0101939 -0.0619220 0.0143755 1.6697319 32 Mg 1.6697319 0.0619220 -0.0143755 0.0175706 1.6791778 0.0090571 -0.0101939 -0.0086035 1.8060045 33 Mg 1.8060045 0.0101939 -0.0086035 0.0143755 1.6697319 -0.0619220 0.0090571 -0.0175706 1.6791778 34 Mg 1.8060045 0.0101939 0.0086035 0.0143755 1.6697319 0.0619220 -0.0090571 0.0175706 1.6791778 35 Mg 1.6697319 -0.0619220 0.0143755 -0.0175706 1.6791778 0.0090571 0.0101939 -0.0086035 1.8060045 36 Mg 1.8060045 -0.0101939 0.0086035 -0.0143755 1.6697319 -0.0619220 -0.0090571 -0.0175706 1.6791778 37 Mg 1.6697319 -0.0619220 -0.0143755 -0.0175706 1.6791778 -0.0090571 -0.0101939 0.0086035 1.8060045 38 Mg 1.8060045 -0.0101939 -0.0086035 -0.0143755 1.6697319 0.0619220 0.0090571 0.0175706 1.6791778 39 Mg 1.6697319 0.0619220 0.0143755 0.0175706 1.6791778 -0.0090571 0.0101939 0.0086035 1.8060045 40 Mg 1.6791778 -0.0090571 -0.0175706 0.0086035 1.8060045 -0.0101939 -0.0619220 -0.0143755 1.6697319 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.422 Solver_block: 200 / 240 - Time: 0.435 Solver_block: 240 / 240 - Time: 0.214 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.079 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:52:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:52:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.973361124999999 4.973361124999999 4.973361124999999 b 4.973361124999999 -4.973361124999999 4.973361124999999 c 4.973361124999999 4.973361124999999 -4.973361124999999 Atomic positions (fractional): 1 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 2 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 3 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 4 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 5 N 0.75000000000000 0.46860899131516 0.71860899131516 14.007 6 N 0.46860899131516 0.71860899131516 0.75000000000000 14.007 7 N 0.78139100868484 0.25000000000000 0.03139100868484 14.007 8 N 0.03139100868484 0.78139100868484 0.25000000000000 14.007 9 N 0.71860899131516 0.75000000000000 0.46860899131516 14.007 10 N 0.25000000000000 0.03139100868484 0.78139100868484 14.007 11 N 0.25000000000000 0.53139100868484 0.28139100868484 14.007 12 N 0.53139100868484 0.28139100868484 0.25000000000000 14.007 13 N 0.21860899131516 0.75000000000000 0.96860899131516 14.007 14 N 0.96860899131516 0.21860899131516 0.75000000000000 14.007 15 N 0.28139100868484 0.25000000000000 0.53139100868484 14.007 16 N 0.75000000000000 0.96860899131516 0.21860899131516 14.007 17 Mg 0.76329468801208 0.22838381503470 0.27049946516656 24.305 18 Mg 0.00720477715448 0.46508912702262 0.73670531198792 24.305 19 Mg 0.04211565013186 0.27161618496530 0.03491087297738 24.305 20 Mg 0.73670531198792 0.00720477715448 0.46508912702262 24.305 21 Mg 0.49279522284552 0.22950053483344 0.45788434986814 24.305 22 Mg 0.46508912702262 0.73670531198792 0.00720477715448 24.305 23 Mg 0.03491087297738 0.04211565013186 0.27161618496530 24.305 24 Mg 0.22950053483344 0.45788434986814 0.49279522284552 24.305 25 Mg 0.22838381503470 0.27049946516656 0.76329468801208 24.305 26 Mg 0.45788434986814 0.49279522284552 0.22950053483344 24.305 27 Mg 0.27161618496530 0.03491087297738 0.04211565013186 24.305 28 Mg 0.27049946516656 0.76329468801208 0.22838381503470 24.305 29 Mg 0.77049946516656 0.54211565013186 0.50720477715448 24.305 30 Mg 0.96508912702262 0.95788434986814 0.72838381503470 24.305 31 Mg 0.53491087297738 0.26329468801208 0.99279522284552 24.305 32 Mg 0.50720477715448 0.77049946516656 0.54211565013186 24.305 33 Mg 0.26329468801208 0.99279522284552 0.53491087297738 24.305 34 Mg 0.95788434986814 0.72838381503470 0.96508912702262 24.305 35 Mg 0.99279522284552 0.53491087297738 0.26329468801208 24.305 36 Mg 0.23670531198792 0.77161618496530 0.72950053483344 24.305 37 Mg 0.77161618496530 0.72950053483344 0.23670531198792 24.305 38 Mg 0.54211565013186 0.50720477715448 0.77049946516656 24.305 39 Mg 0.72838381503470 0.96508912702262 0.95788434986814 24.305 40 Mg 0.72950053483344 0.23670531198792 0.77161618496530 24.305 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.946722249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.946722249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.946722249999999 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 3 4 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 4 5 N 0.71860899131516 0.00000000000000 0.75000000000000 14.007 > 5 6 N 0.50000000000000 0.25000000000000 0.21860899131516 14.007 > 6 7 N 0.75000000000000 0.28139100868484 0.50000000000000 14.007 > 7 8 N 0.00000000000000 0.25000000000000 0.78139100868484 14.007 > 8 9 N 0.25000000000000 0.21860899131516 0.50000000000000 14.007 > 9 10 N 0.28139100868484 0.50000000000000 0.75000000000000 14.007 > 10 11 N 0.78139100868484 0.50000000000000 0.75000000000000 14.007 > 11 12 N 0.00000000000000 0.25000000000000 0.28139100868484 14.007 > 12 13 N 0.75000000000000 0.21860899131516 0.00000000000000 14.007 > 13 14 N 0.50000000000000 0.25000000000000 0.71860899131516 14.007 > 14 15 N 0.25000000000000 0.28139100868484 0.00000000000000 14.007 > 15 16 N 0.21860899131516 0.00000000000000 0.75000000000000 14.007 > 16 17 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 1 18 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 2 19 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 3 20 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 4 21 N 0.21860899131516 0.50000000000000 0.25000000000000 14.007 > 5 22 N 0.00000000000000 0.75000000000000 0.71860899131516 14.007 > 6 23 N 0.25000000000000 0.78139100868484 0.00000000000000 14.007 > 7 24 N 0.50000000000000 0.75000000000000 0.28139100868484 14.007 > 8 25 N 0.75000000000000 0.71860899131516 0.00000000000000 14.007 > 9 26 N 0.78139100868484 0.00000000000000 0.25000000000000 14.007 > 10 27 N 0.28139100868484 0.00000000000000 0.25000000000000 14.007 > 11 28 N 0.50000000000000 0.75000000000000 0.78139100868484 14.007 > 12 29 N 0.25000000000000 0.71860899131516 0.50000000000000 14.007 > 13 30 N 0.00000000000000 0.75000000000000 0.21860899131516 14.007 > 14 31 N 0.75000000000000 0.78139100868484 0.50000000000000 14.007 > 15 32 N 0.71860899131516 0.50000000000000 0.25000000000000 14.007 > 16 33 Mg 0.36779429609459 0.90270516907197 0.86058951894011 24.305 > 33 34 Mg 0.59729483092803 0.13941048105989 0.86779429609459 24.305 > 34 35 Mg 0.13220570390541 0.90270516907197 0.13941048105989 24.305 > 35 36 Mg 0.36779429609459 0.09729483092803 0.63941048105989 24.305 > 36 37 Mg 0.59729483092803 0.86058951894011 0.63220570390541 24.305 > 37 38 Mg 0.13941048105989 0.86779429609459 0.59729483092803 24.305 > 38 39 Mg 0.13941048105989 0.13220570390541 0.90270516907197 24.305 > 39 40 Mg 0.36058951894011 0.13220570390541 0.09729483092803 24.305 > 40 41 Mg 0.40270516907197 0.36058951894011 0.86779429609459 24.305 > 41 42 Mg 0.13220570390541 0.09729483092803 0.36058951894011 24.305 > 42 43 Mg 0.40270516907197 0.63941048105989 0.63220570390541 24.305 > 43 44 Mg 0.36058951894011 0.86779429609459 0.40270516907197 24.305 > 44 45 Mg 0.13941048105989 0.36779429609459 0.40270516907197 24.305 > 45 46 Mg 0.36058951894011 0.36779429609459 0.59729483092803 24.305 > 46 47 Mg 0.36058951894011 0.63220570390541 0.90270516907197 24.305 > 47 48 Mg 0.90270516907197 0.63941048105989 0.86779429609459 24.305 > 48 49 Mg 0.13220570390541 0.40270516907197 0.86058951894011 24.305 > 49 50 Mg 0.36779429609459 0.59729483092803 0.36058951894011 24.305 > 50 51 Mg 0.90270516907197 0.36058951894011 0.63220570390541 24.305 > 51 52 Mg 0.13220570390541 0.59729483092803 0.63941048105989 24.305 > 52 53 Mg 0.09729483092803 0.13941048105989 0.63220570390541 24.305 > 53 54 Mg 0.36779429609459 0.40270516907197 0.13941048105989 24.305 > 54 55 Mg 0.09729483092803 0.86058951894011 0.86779429609459 24.305 > 55 56 Mg 0.13941048105989 0.63220570390541 0.09729483092803 24.305 > 56 57 Mg 0.86779429609459 0.40270516907197 0.36058951894011 24.305 > 33 58 Mg 0.09729483092803 0.63941048105989 0.36779429609459 24.305 > 34 59 Mg 0.63220570390541 0.40270516907197 0.63941048105989 24.305 > 35 60 Mg 0.86779429609459 0.59729483092803 0.13941048105989 24.305 > 36 61 Mg 0.09729483092803 0.36058951894011 0.13220570390541 24.305 > 37 62 Mg 0.63941048105989 0.36779429609459 0.09729483092803 24.305 > 38 63 Mg 0.63941048105989 0.63220570390541 0.40270516907197 24.305 > 39 64 Mg 0.86058951894011 0.63220570390541 0.59729483092803 24.305 > 40 65 Mg 0.90270516907197 0.86058951894011 0.36779429609459 24.305 > 41 66 Mg 0.63220570390541 0.59729483092803 0.86058951894011 24.305 > 42 67 Mg 0.90270516907197 0.13941048105989 0.13220570390541 24.305 > 43 68 Mg 0.86058951894011 0.36779429609459 0.90270516907197 24.305 > 44 69 Mg 0.63941048105989 0.86779429609459 0.90270516907197 24.305 > 45 70 Mg 0.86058951894011 0.86779429609459 0.09729483092803 24.305 > 46 71 Mg 0.86058951894011 0.13220570390541 0.40270516907197 24.305 > 47 72 Mg 0.40270516907197 0.13941048105989 0.36779429609459 24.305 > 48 73 Mg 0.63220570390541 0.90270516907197 0.36058951894011 24.305 > 49 74 Mg 0.86779429609459 0.09729483092803 0.86058951894011 24.305 > 50 75 Mg 0.40270516907197 0.86058951894011 0.13220570390541 24.305 > 51 76 Mg 0.63220570390541 0.09729483092803 0.13941048105989 24.305 > 52 77 Mg 0.59729483092803 0.63941048105989 0.13220570390541 24.305 > 53 78 Mg 0.86779429609459 0.90270516907197 0.63941048105989 24.305 > 54 79 Mg 0.59729483092803 0.36058951894011 0.36779429609459 24.305 > 55 80 Mg 0.63941048105989 0.13220570390541 0.59729483092803 24.305 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6347370 0.0000000 0.0000000 0.0000000 5.6347370 0.0000000 0.0000000 0.0000000 5.6347370 -------------------------- Born effective charges -------------------------- 1 N -2.6125004 -0.1663764 0.1770638 -0.1770638 -2.6125004 -0.1663764 0.1663764 -0.1770638 -2.6125004 2 N -2.6125004 -0.1663764 -0.1770638 -0.1770638 -2.6125004 0.1663764 -0.1663764 0.1770638 -2.6125004 3 N -2.6125004 0.1663764 0.1770638 0.1770638 -2.6125004 0.1663764 0.1663764 0.1770638 -2.6125004 4 N -2.6125004 0.1663764 -0.1770638 0.1770638 -2.6125004 -0.1663764 -0.1663764 -0.1770638 -2.6125004 5 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 6 N -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 7 N -2.6678886 0.0000000 0.1592679 0.0000000 -2.5254593 0.0000000 0.1491814 0.0000000 -2.5039800 8 N -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 9 N -2.6678886 0.0000000 -0.1592679 0.0000000 -2.5254593 0.0000000 -0.1491814 0.0000000 -2.5039800 10 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 11 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 12 N -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 13 N -2.6678886 0.0000000 0.1592679 0.0000000 -2.5254593 0.0000000 0.1491814 0.0000000 -2.5039800 14 N -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 15 N -2.6678886 0.0000000 -0.1592679 0.0000000 -2.5254593 0.0000000 -0.1491814 0.0000000 -2.5039800 16 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 17 Mg 1.8060045 -0.0101939 0.0086035 -0.0143755 1.6697319 -0.0619220 -0.0090571 -0.0175706 1.6791778 18 Mg 1.6697319 -0.0619220 0.0143755 -0.0175706 1.6791778 0.0090571 0.0101939 -0.0086035 1.8060045 19 Mg 1.8060045 0.0101939 0.0086035 0.0143755 1.6697319 0.0619220 -0.0090571 0.0175706 1.6791778 20 Mg 1.8060045 0.0101939 -0.0086035 0.0143755 1.6697319 -0.0619220 0.0090571 -0.0175706 1.6791778 21 Mg 1.6697319 0.0619220 -0.0143755 0.0175706 1.6791778 0.0090571 -0.0101939 -0.0086035 1.8060045 22 Mg 1.6791778 0.0090571 -0.0175706 -0.0086035 1.8060045 0.0101939 -0.0619220 0.0143755 1.6697319 23 Mg 1.6791778 -0.0090571 0.0175706 0.0086035 1.8060045 0.0101939 0.0619220 0.0143755 1.6697319 24 Mg 1.6791778 0.0090571 0.0175706 -0.0086035 1.8060045 -0.0101939 0.0619220 -0.0143755 1.6697319 25 Mg 1.6697319 -0.0619220 -0.0143755 -0.0175706 1.6791778 -0.0090571 -0.0101939 0.0086035 1.8060045 26 Mg 1.8060045 -0.0101939 -0.0086035 -0.0143755 1.6697319 0.0619220 0.0090571 0.0175706 1.6791778 27 Mg 1.6697319 0.0619220 0.0143755 0.0175706 1.6791778 -0.0090571 0.0101939 0.0086035 1.8060045 28 Mg 1.6791778 -0.0090571 -0.0175706 0.0086035 1.8060045 -0.0101939 -0.0619220 -0.0143755 1.6697319 29 Mg 1.6791778 0.0090571 0.0175706 -0.0086035 1.8060045 -0.0101939 0.0619220 -0.0143755 1.6697319 30 Mg 1.6791778 -0.0090571 0.0175706 0.0086035 1.8060045 0.0101939 0.0619220 0.0143755 1.6697319 31 Mg 1.6791778 0.0090571 -0.0175706 -0.0086035 1.8060045 0.0101939 -0.0619220 0.0143755 1.6697319 32 Mg 1.6697319 0.0619220 -0.0143755 0.0175706 1.6791778 0.0090571 -0.0101939 -0.0086035 1.8060045 33 Mg 1.8060045 0.0101939 -0.0086035 0.0143755 1.6697319 -0.0619220 0.0090571 -0.0175706 1.6791778 34 Mg 1.8060045 0.0101939 0.0086035 0.0143755 1.6697319 0.0619220 -0.0090571 0.0175706 1.6791778 35 Mg 1.6697319 -0.0619220 0.0143755 -0.0175706 1.6791778 0.0090571 0.0101939 -0.0086035 1.8060045 36 Mg 1.8060045 -0.0101939 0.0086035 -0.0143755 1.6697319 -0.0619220 -0.0090571 -0.0175706 1.6791778 37 Mg 1.6697319 -0.0619220 -0.0143755 -0.0175706 1.6791778 -0.0090571 -0.0101939 0.0086035 1.8060045 38 Mg 1.8060045 -0.0101939 -0.0086035 -0.0143755 1.6697319 0.0619220 0.0090571 0.0175706 1.6791778 39 Mg 1.6697319 0.0619220 0.0143755 0.0175706 1.6791778 -0.0090571 0.0101939 0.0086035 1.8060045 40 Mg 1.6791778 -0.0090571 -0.0175706 0.0086035 1.8060045 -0.0101939 -0.0619220 -0.0143755 1.6697319 ---------------------------------------------------------------------------- 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] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:52:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:52:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.973361124999999 4.973361124999999 4.973361124999999 b 4.973361124999999 -4.973361124999999 4.973361124999999 c 4.973361124999999 4.973361124999999 -4.973361124999999 Atomic positions (fractional): 1 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 2 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 3 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 4 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 5 N 0.75000000000000 0.46860899131516 0.71860899131516 14.007 6 N 0.46860899131516 0.71860899131516 0.75000000000000 14.007 7 N 0.78139100868484 0.25000000000000 0.03139100868484 14.007 8 N 0.03139100868484 0.78139100868484 0.25000000000000 14.007 9 N 0.71860899131516 0.75000000000000 0.46860899131516 14.007 10 N 0.25000000000000 0.03139100868484 0.78139100868484 14.007 11 N 0.25000000000000 0.53139100868484 0.28139100868484 14.007 12 N 0.53139100868484 0.28139100868484 0.25000000000000 14.007 13 N 0.21860899131516 0.75000000000000 0.96860899131516 14.007 14 N 0.96860899131516 0.21860899131516 0.75000000000000 14.007 15 N 0.28139100868484 0.25000000000000 0.53139100868484 14.007 16 N 0.75000000000000 0.96860899131516 0.21860899131516 14.007 17 Mg 0.76329468801208 0.22838381503470 0.27049946516656 24.305 18 Mg 0.00720477715448 0.46508912702262 0.73670531198792 24.305 19 Mg 0.04211565013186 0.27161618496530 0.03491087297738 24.305 20 Mg 0.73670531198792 0.00720477715448 0.46508912702262 24.305 21 Mg 0.49279522284552 0.22950053483344 0.45788434986814 24.305 22 Mg 0.46508912702262 0.73670531198792 0.00720477715448 24.305 23 Mg 0.03491087297738 0.04211565013186 0.27161618496530 24.305 24 Mg 0.22950053483344 0.45788434986814 0.49279522284552 24.305 25 Mg 0.22838381503470 0.27049946516656 0.76329468801208 24.305 26 Mg 0.45788434986814 0.49279522284552 0.22950053483344 24.305 27 Mg 0.27161618496530 0.03491087297738 0.04211565013186 24.305 28 Mg 0.27049946516656 0.76329468801208 0.22838381503470 24.305 29 Mg 0.77049946516656 0.54211565013186 0.50720477715448 24.305 30 Mg 0.96508912702262 0.95788434986814 0.72838381503470 24.305 31 Mg 0.53491087297738 0.26329468801208 0.99279522284552 24.305 32 Mg 0.50720477715448 0.77049946516656 0.54211565013186 24.305 33 Mg 0.26329468801208 0.99279522284552 0.53491087297738 24.305 34 Mg 0.95788434986814 0.72838381503470 0.96508912702262 24.305 35 Mg 0.99279522284552 0.53491087297738 0.26329468801208 24.305 36 Mg 0.23670531198792 0.77161618496530 0.72950053483344 24.305 37 Mg 0.77161618496530 0.72950053483344 0.23670531198792 24.305 38 Mg 0.54211565013186 0.50720477715448 0.77049946516656 24.305 39 Mg 0.72838381503470 0.96508912702262 0.95788434986814 24.305 40 Mg 0.72950053483344 0.23670531198792 0.77161618496530 24.305 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.946722249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.946722249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.946722249999999 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 3 4 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 4 5 N 0.71860899131516 0.00000000000000 0.75000000000000 14.007 > 5 6 N 0.50000000000000 0.25000000000000 0.21860899131516 14.007 > 6 7 N 0.75000000000000 0.28139100868484 0.50000000000000 14.007 > 7 8 N 0.00000000000000 0.25000000000000 0.78139100868484 14.007 > 8 9 N 0.25000000000000 0.21860899131516 0.50000000000000 14.007 > 9 10 N 0.28139100868484 0.50000000000000 0.75000000000000 14.007 > 10 11 N 0.78139100868484 0.50000000000000 0.75000000000000 14.007 > 11 12 N 0.00000000000000 0.25000000000000 0.28139100868484 14.007 > 12 13 N 0.75000000000000 0.21860899131516 0.00000000000000 14.007 > 13 14 N 0.50000000000000 0.25000000000000 0.71860899131516 14.007 > 14 15 N 0.25000000000000 0.28139100868484 0.00000000000000 14.007 > 15 16 N 0.21860899131516 0.00000000000000 0.75000000000000 14.007 > 16 17 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 1 18 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 2 19 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 3 20 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 4 21 N 0.21860899131516 0.50000000000000 0.25000000000000 14.007 > 5 22 N 0.00000000000000 0.75000000000000 0.71860899131516 14.007 > 6 23 N 0.25000000000000 0.78139100868484 0.00000000000000 14.007 > 7 24 N 0.50000000000000 0.75000000000000 0.28139100868484 14.007 > 8 25 N 0.75000000000000 0.71860899131516 0.00000000000000 14.007 > 9 26 N 0.78139100868484 0.00000000000000 0.25000000000000 14.007 > 10 27 N 0.28139100868484 0.00000000000000 0.25000000000000 14.007 > 11 28 N 0.50000000000000 0.75000000000000 0.78139100868484 14.007 > 12 29 N 0.25000000000000 0.71860899131516 0.50000000000000 14.007 > 13 30 N 0.00000000000000 0.75000000000000 0.21860899131516 14.007 > 14 31 N 0.75000000000000 0.78139100868484 0.50000000000000 14.007 > 15 32 N 0.71860899131516 0.50000000000000 0.25000000000000 14.007 > 16 33 Mg 0.36779429609459 0.90270516907197 0.86058951894011 24.305 > 33 34 Mg 0.59729483092803 0.13941048105989 0.86779429609459 24.305 > 34 35 Mg 0.13220570390541 0.90270516907197 0.13941048105989 24.305 > 35 36 Mg 0.36779429609459 0.09729483092803 0.63941048105989 24.305 > 36 37 Mg 0.59729483092803 0.86058951894011 0.63220570390541 24.305 > 37 38 Mg 0.13941048105989 0.86779429609459 0.59729483092803 24.305 > 38 39 Mg 0.13941048105989 0.13220570390541 0.90270516907197 24.305 > 39 40 Mg 0.36058951894011 0.13220570390541 0.09729483092803 24.305 > 40 41 Mg 0.40270516907197 0.36058951894011 0.86779429609459 24.305 > 41 42 Mg 0.13220570390541 0.09729483092803 0.36058951894011 24.305 > 42 43 Mg 0.40270516907197 0.63941048105989 0.63220570390541 24.305 > 43 44 Mg 0.36058951894011 0.86779429609459 0.40270516907197 24.305 > 44 45 Mg 0.13941048105989 0.36779429609459 0.40270516907197 24.305 > 45 46 Mg 0.36058951894011 0.36779429609459 0.59729483092803 24.305 > 46 47 Mg 0.36058951894011 0.63220570390541 0.90270516907197 24.305 > 47 48 Mg 0.90270516907197 0.63941048105989 0.86779429609459 24.305 > 48 49 Mg 0.13220570390541 0.40270516907197 0.86058951894011 24.305 > 49 50 Mg 0.36779429609459 0.59729483092803 0.36058951894011 24.305 > 50 51 Mg 0.90270516907197 0.36058951894011 0.63220570390541 24.305 > 51 52 Mg 0.13220570390541 0.59729483092803 0.63941048105989 24.305 > 52 53 Mg 0.09729483092803 0.13941048105989 0.63220570390541 24.305 > 53 54 Mg 0.36779429609459 0.40270516907197 0.13941048105989 24.305 > 54 55 Mg 0.09729483092803 0.86058951894011 0.86779429609459 24.305 > 55 56 Mg 0.13941048105989 0.63220570390541 0.09729483092803 24.305 > 56 57 Mg 0.86779429609459 0.40270516907197 0.36058951894011 24.305 > 33 58 Mg 0.09729483092803 0.63941048105989 0.36779429609459 24.305 > 34 59 Mg 0.63220570390541 0.40270516907197 0.63941048105989 24.305 > 35 60 Mg 0.86779429609459 0.59729483092803 0.13941048105989 24.305 > 36 61 Mg 0.09729483092803 0.36058951894011 0.13220570390541 24.305 > 37 62 Mg 0.63941048105989 0.36779429609459 0.09729483092803 24.305 > 38 63 Mg 0.63941048105989 0.63220570390541 0.40270516907197 24.305 > 39 64 Mg 0.86058951894011 0.63220570390541 0.59729483092803 24.305 > 40 65 Mg 0.90270516907197 0.86058951894011 0.36779429609459 24.305 > 41 66 Mg 0.63220570390541 0.59729483092803 0.86058951894011 24.305 > 42 67 Mg 0.90270516907197 0.13941048105989 0.13220570390541 24.305 > 43 68 Mg 0.86058951894011 0.36779429609459 0.90270516907197 24.305 > 44 69 Mg 0.63941048105989 0.86779429609459 0.90270516907197 24.305 > 45 70 Mg 0.86058951894011 0.86779429609459 0.09729483092803 24.305 > 46 71 Mg 0.86058951894011 0.13220570390541 0.40270516907197 24.305 > 47 72 Mg 0.40270516907197 0.13941048105989 0.36779429609459 24.305 > 48 73 Mg 0.63220570390541 0.90270516907197 0.36058951894011 24.305 > 49 74 Mg 0.86779429609459 0.09729483092803 0.86058951894011 24.305 > 50 75 Mg 0.40270516907197 0.86058951894011 0.13220570390541 24.305 > 51 76 Mg 0.63220570390541 0.09729483092803 0.13941048105989 24.305 > 52 77 Mg 0.59729483092803 0.63941048105989 0.13220570390541 24.305 > 53 78 Mg 0.86779429609459 0.90270516907197 0.63941048105989 24.305 > 54 79 Mg 0.59729483092803 0.36058951894011 0.36779429609459 24.305 > 55 80 Mg 0.63941048105989 0.13220570390541 0.59729483092803 24.305 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6347370 0.0000000 0.0000000 0.0000000 5.6347370 0.0000000 0.0000000 0.0000000 5.6347370 -------------------------- Born effective charges -------------------------- 1 N -2.6125004 -0.1663764 0.1770638 -0.1770638 -2.6125004 -0.1663764 0.1663764 -0.1770638 -2.6125004 2 N -2.6125004 -0.1663764 -0.1770638 -0.1770638 -2.6125004 0.1663764 -0.1663764 0.1770638 -2.6125004 3 N -2.6125004 0.1663764 0.1770638 0.1770638 -2.6125004 0.1663764 0.1663764 0.1770638 -2.6125004 4 N -2.6125004 0.1663764 -0.1770638 0.1770638 -2.6125004 -0.1663764 -0.1663764 -0.1770638 -2.6125004 5 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 6 N -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 7 N -2.6678886 0.0000000 0.1592679 0.0000000 -2.5254593 0.0000000 0.1491814 0.0000000 -2.5039800 8 N -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 9 N -2.6678886 0.0000000 -0.1592679 0.0000000 -2.5254593 0.0000000 -0.1491814 0.0000000 -2.5039800 10 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 11 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 12 N -2.5039800 -0.1491814 -0.0000000 -0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 13 N -2.6678886 0.0000000 0.1592679 0.0000000 -2.5254593 0.0000000 0.1491814 0.0000000 -2.5039800 14 N -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 0.0000000 -0.0000000 0.0000000 -2.5254593 15 N -2.6678886 0.0000000 -0.1592679 0.0000000 -2.5254593 0.0000000 -0.1491814 0.0000000 -2.5039800 16 N -2.5254593 0.0000000 -0.0000000 0.0000000 -2.5039800 0.1491814 -0.0000000 0.1592679 -2.6678886 17 Mg 1.8060045 -0.0101939 0.0086035 -0.0143755 1.6697319 -0.0619220 -0.0090571 -0.0175706 1.6791778 18 Mg 1.6697319 -0.0619220 0.0143755 -0.0175706 1.6791778 0.0090571 0.0101939 -0.0086035 1.8060045 19 Mg 1.8060045 0.0101939 0.0086035 0.0143755 1.6697319 0.0619220 -0.0090571 0.0175706 1.6791778 20 Mg 1.8060045 0.0101939 -0.0086035 0.0143755 1.6697319 -0.0619220 0.0090571 -0.0175706 1.6791778 21 Mg 1.6697319 0.0619220 -0.0143755 0.0175706 1.6791778 0.0090571 -0.0101939 -0.0086035 1.8060045 22 Mg 1.6791778 0.0090571 -0.0175706 -0.0086035 1.8060045 0.0101939 -0.0619220 0.0143755 1.6697319 23 Mg 1.6791778 -0.0090571 0.0175706 0.0086035 1.8060045 0.0101939 0.0619220 0.0143755 1.6697319 24 Mg 1.6791778 0.0090571 0.0175706 -0.0086035 1.8060045 -0.0101939 0.0619220 -0.0143755 1.6697319 25 Mg 1.6697319 -0.0619220 -0.0143755 -0.0175706 1.6791778 -0.0090571 -0.0101939 0.0086035 1.8060045 26 Mg 1.8060045 -0.0101939 -0.0086035 -0.0143755 1.6697319 0.0619220 0.0090571 0.0175706 1.6791778 27 Mg 1.6697319 0.0619220 0.0143755 0.0175706 1.6791778 -0.0090571 0.0101939 0.0086035 1.8060045 28 Mg 1.6791778 -0.0090571 -0.0175706 0.0086035 1.8060045 -0.0101939 -0.0619220 -0.0143755 1.6697319 29 Mg 1.6791778 0.0090571 0.0175706 -0.0086035 1.8060045 -0.0101939 0.0619220 -0.0143755 1.6697319 30 Mg 1.6791778 -0.0090571 0.0175706 0.0086035 1.8060045 0.0101939 0.0619220 0.0143755 1.6697319 31 Mg 1.6791778 0.0090571 -0.0175706 -0.0086035 1.8060045 0.0101939 -0.0619220 0.0143755 1.6697319 32 Mg 1.6697319 0.0619220 -0.0143755 0.0175706 1.6791778 0.0090571 -0.0101939 -0.0086035 1.8060045 33 Mg 1.8060045 0.0101939 -0.0086035 0.0143755 1.6697319 -0.0619220 0.0090571 -0.0175706 1.6791778 34 Mg 1.8060045 0.0101939 0.0086035 0.0143755 1.6697319 0.0619220 -0.0090571 0.0175706 1.6791778 35 Mg 1.6697319 -0.0619220 0.0143755 -0.0175706 1.6791778 0.0090571 0.0101939 -0.0086035 1.8060045 36 Mg 1.8060045 -0.0101939 0.0086035 -0.0143755 1.6697319 -0.0619220 -0.0090571 -0.0175706 1.6791778 37 Mg 1.6697319 -0.0619220 -0.0143755 -0.0175706 1.6791778 -0.0090571 -0.0101939 0.0086035 1.8060045 38 Mg 1.8060045 -0.0101939 -0.0086035 -0.0143755 1.6697319 0.0619220 0.0090571 0.0175706 1.6791778 39 Mg 1.6697319 0.0619220 0.0143755 0.0175706 1.6791778 -0.0090571 0.0101939 0.0086035 1.8060045 40 Mg 1.6791778 -0.0090571 -0.0175706 0.0086035 1.8060045 -0.0101939 -0.0619220 -0.0143755 1.6697319 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 321, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 24 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 5.960 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 6.029 ( 0.000 0.000 0.000) 0.000 6.262 ( 0.000 0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 6.479 ( 0.000 0.000 0.000) 0.000 6.479 ( 0.000 0.000 0.000) 0.000 6.479 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000 6.900 ( 0.000 0.000 0.000) 0.000 6.900 ( 0.000 0.000 0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 7.230 ( 0.000 0.000 0.000) 0.000 7.230 ( 0.000 0.000 0.000) 0.000 7.230 ( 0.000 0.000 0.000) 0.000 7.441 ( 0.000 0.000 0.000) 0.000 7.441 ( 0.000 0.000 0.000) 0.000 7.441 ( 0.000 0.000 0.000) 0.000 7.753 ( 0.000 0.000 0.000) 0.000 7.753 ( 0.000 0.000 0.000) 0.000 7.753 ( 0.000 0.000 0.000) 0.000 7.930 ( 0.000 0.000 0.000) 0.000 7.930 ( 0.000 0.000 0.000) 0.000 8.343 ( 0.000 0.000 0.000) 0.000 8.343 ( 0.000 0.000 0.000) 0.000 8.343 ( 0.000 0.000 0.000) 0.000 8.380 ( 0.000 0.000 0.000) 0.000 8.380 ( 0.000 0.000 0.000) 0.000 9.375 ( 0.000 0.000 0.000) 0.000 10.098 ( 0.000 0.000 0.000) 0.000 10.131 ( 0.000 0.000 0.000) 0.000 10.131 ( 0.000 0.000 0.000) 0.000 10.131 ( 0.000 0.000 0.000) 0.000 10.331 ( 0.000 0.000 0.000) 0.000 10.331 ( 0.000 0.000 0.000) 0.000 10.331 ( 0.000 0.000 0.000) 0.000 10.398 ( 0.000 0.000 0.000) 0.000 10.398 ( 0.000 0.000 0.000) 0.000 10.398 ( 0.000 0.000 0.000) 0.000 10.633 ( 0.000 0.000 0.000) 0.000 10.633 ( 0.000 0.000 0.000) 0.000 10.633 ( 0.000 0.000 0.000) 0.000 11.150 ( 0.000 0.000 0.000) 0.000 11.260 ( 0.000 0.000 0.000) 0.000 11.260 ( 0.000 0.000 0.000) 0.000 11.260 ( 0.000 0.000 0.000) 0.000 11.262 ( 0.000 0.000 0.000) 0.000 11.262 ( 0.000 0.000 0.000) 0.000 11.262 ( 0.000 0.000 0.000) 0.000 11.875 ( 0.000 0.000 0.000) 0.000 11.875 ( 0.000 0.000 0.000) 0.000 11.875 ( 0.000 0.000 0.000) 0.000 12.205 ( 0.000 0.000 0.000) 0.000 12.205 ( 0.000 0.000 0.000) 0.000 12.303 ( 0.000 0.000 0.000) 0.000 12.303 ( 0.000 0.000 0.000) 0.000 12.303 ( 0.000 0.000 0.000) 0.000 12.482 ( 0.000 0.000 0.000) 0.000 12.482 ( 0.000 0.000 0.000) 0.000 12.482 ( 0.000 0.000 0.000) 0.000 13.315 ( 0.000 0.000 0.000) 0.000 13.315 ( 0.000 0.000 0.000) 0.000 13.315 ( 0.000 0.000 0.000) 0.000 13.372 ( 0.000 0.000 0.000) 0.000 13.372 ( 0.000 0.000 0.000) 0.000 13.372 ( 0.000 0.000 0.000) 0.000 13.789 ( 0.000 0.000 0.000) 0.000 14.183 ( 0.000 0.000 0.000) 0.000 14.183 ( 0.000 0.000 0.000) 0.000 14.183 ( 0.000 0.000 0.000) 0.000 14.191 ( 0.000 0.000 0.000) 0.000 14.260 ( 0.000 0.000 0.000) 0.000 14.260 ( 0.000 0.000 0.000) 0.000 14.691 ( 0.000 0.000 0.000) 0.000 14.691 ( 0.000 0.000 0.000) 0.000 14.728 ( 0.000 0.000 0.000) 0.000 14.728 ( 0.000 0.000 0.000) 0.000 14.728 ( 0.000 0.000 0.000) 0.000 14.730 ( 0.000 0.000 0.000) 0.000 14.730 ( 0.000 0.000 0.000) 0.000 14.730 ( 0.000 0.000 0.000) 0.000 14.867 ( 0.000 0.000 0.000) 0.000 14.867 ( 0.000 0.000 0.000) 0.000 14.867 ( 0.000 0.000 0.000) 0.000 15.005 ( 0.000 0.000 0.000) 0.000 15.005 ( 0.000 0.000 0.000) 0.000 15.005 ( 0.000 0.000 0.000) 0.000 15.394 ( 0.000 0.000 0.000) 0.000 15.622 ( 0.000 0.000 0.000) 0.000 15.622 ( 0.000 0.000 0.000) 0.000 15.844 ( 0.000 0.000 0.000) 0.000 15.844 ( 0.000 0.000 0.000) 0.000 15.844 ( 0.000 0.000 0.000) 0.000 16.390 ( 0.000 0.000 0.000) 0.000 16.843 ( 0.000 0.000 0.000) 0.000 16.843 ( 0.000 0.000 0.000) 0.000 16.843 ( 0.000 0.000 0.000) 0.000 17.072 ( 0.000 0.000 0.000) 0.000 17.072 ( 0.000 0.000 0.000) 0.000 17.072 ( 0.000 0.000 0.000) 0.000 17.994 ( 0.000 0.000 0.000) 0.000 17.994 ( 0.000 0.000 0.000) 0.000 18.033 ( 0.000 0.000 0.000) 0.000 18.033 ( 0.000 0.000 0.000) 0.000 18.033 ( 0.000 0.000 0.000) 0.000 18.187 ( 0.000 0.000 0.000) 0.000 18.187 ( 0.000 0.000 0.000) 0.000 18.187 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.000 38.773 38.479) 54.626 1.139 ( -0.000 39.157 39.447) 55.582 1.795 ( 0.000 61.545 61.544) 87.037 5.647 ( -0.000 -19.410 -18.767) 26.999 5.680 ( -0.000 -17.403 -15.456) 23.276 5.781 ( 0.000 -11.681 -16.937) 20.574 5.917 ( -0.000 -22.517 -21.375) 31.047 5.994 ( -0.000 -3.228 -1.090) 3.407 6.112 ( -0.000 -8.986 -5.477) 10.523 6.182 ( -0.000 -9.938 -8.081) 12.809 6.228 ( 0.000 -1.629 -8.820) 8.970 6.430 ( -0.000 -6.612 3.486) 7.474 6.437 ( 0.000 1.188 -13.424) 13.476 6.488 ( -0.000 -6.472 -0.110) 6.473 6.623 ( -0.000 -9.746 -5.630) 11.255 6.699 ( 0.000 -1.784 -12.417) 12.544 6.788 ( 0.000 -0.235 -4.638) 4.644 6.846 ( -0.000 -6.301 -5.970) 8.680 6.872 ( -0.000 -5.537 2.946) 6.272 6.969 ( -0.000 -11.066 2.531) 11.351 7.017 ( -0.000 6.568 6.812) 9.462 7.022 ( -0.000 5.436 6.443) 8.429 7.120 ( 0.000 12.535 4.099) 13.188 7.170 ( 0.000 2.809 -4.243) 5.088 7.365 ( -0.000 4.003 5.477) 6.784 7.374 ( 0.000 11.248 -2.397) 11.501 7.389 ( -0.000 0.065 1.743) 1.744 7.496 ( -0.000 1.151 11.311) 11.370 7.548 ( -0.000 1.175 9.655) 9.726 7.654 ( 0.000 13.506 7.454) 15.426 7.828 ( -0.000 8.217 10.207) 13.103 7.852 ( 0.000 3.266 -0.889) 3.385 7.887 ( -0.000 9.724 10.255) 14.132 7.925 ( -0.000 0.498 9.244) 9.257 7.951 ( 0.000 7.887 2.166) 8.179 8.398 ( -0.000 2.697 3.517) 4.432 8.415 ( 0.000 5.297 2.919) 6.049 8.542 ( 0.000 10.080 9.371) 13.763 8.562 ( -0.000 11.239 11.292) 15.932 8.718 ( -0.000 17.884 18.426) 25.677 9.314 ( 0.000 -4.737 -5.032) 6.911 9.703 ( -0.000 -22.374 -21.423) 30.977 9.834 ( -0.000 -14.631 -12.790) 19.433 9.845 ( -0.000 -10.702 -10.039) 14.673 10.076 ( 0.000 -1.242 -10.553) 10.626 10.181 ( -0.000 -11.642 0.651) 11.660 10.250 ( 0.000 2.402 1.817) 3.012 10.309 ( 0.000 -5.602 -12.231) 13.452 10.408 ( 0.000 1.219 -1.800) 2.174 10.591 ( -0.000 -3.210 3.042) 4.423 10.631 ( 0.000 -0.081 -0.592) 0.598 10.666 ( -0.000 8.558 10.603) 13.625 10.740 ( 0.000 7.971 -6.596) 10.347 10.741 ( -0.000 0.468 12.327) 12.336 11.007 ( -0.000 -2.139 0.915) 2.327 11.062 ( 0.000 -0.729 -10.868) 10.893 11.203 ( -0.000 -4.592 9.033) 10.133 11.308 ( 0.000 4.965 0.445) 4.985 11.311 ( 0.000 5.210 -2.347) 5.715 11.460 ( -0.000 -1.209 12.362) 12.421 11.497 ( 0.000 10.634 2.919) 11.028 11.892 ( -0.000 1.079 2.609) 2.823 11.922 ( 0.000 5.107 0.015) 5.107 12.025 ( -0.000 6.805 9.020) 11.299 12.243 ( -0.000 0.760 0.985) 1.244 12.299 ( -0.000 5.937 7.323) 9.427 12.325 ( 0.000 2.934 -0.317) 2.951 12.362 ( -0.000 4.241 6.850) 8.057 12.371 ( 0.000 2.595 1.608) 3.053 12.500 ( -0.000 0.391 2.034) 2.071 12.545 ( 0.000 4.654 3.084) 5.583 12.557 ( -0.000 4.422 4.745) 6.486 13.267 ( -0.000 -4.576 -2.768) 5.348 13.283 ( 0.000 -4.245 -4.942) 6.515 13.304 ( -0.000 -2.288 -0.426) 2.327 13.339 ( 0.000 0.183 -3.463) 3.468 13.352 ( -0.000 -1.568 -0.365) 1.610 13.369 ( 0.000 0.654 -0.177) 0.678 13.892 ( 0.000 5.598 5.503) 7.850 13.923 ( 0.000 -13.619 -13.633) 19.270 13.931 ( 0.000 -13.514 -13.553) 19.139 14.144 ( -0.000 -2.993 -1.720) 3.452 14.159 ( 0.000 -5.515 -6.459) 8.493 14.300 ( -0.000 -0.234 1.402) 1.421 14.504 ( 0.000 3.277 0.550) 3.323 14.517 ( -0.000 -6.969 -6.887) 9.798 14.579 ( 0.000 -3.981 -4.246) 5.821 14.642 ( -0.000 -5.376 0.176) 5.379 14.716 ( 0.000 1.742 -0.395) 1.786 14.726 ( 0.000 1.913 -4.975) 5.330 14.795 ( -0.000 -0.318 4.447) 4.459 14.863 ( -0.000 2.937 3.263) 4.389 14.891 ( 0.000 3.092 1.174) 3.307 14.948 ( -0.000 1.049 8.054) 8.122 14.957 ( 0.000 7.333 2.808) 7.852 15.052 ( 0.000 2.798 2.000) 3.440 15.111 ( 0.000 4.744 4.691) 6.672 15.114 ( 0.000 6.284 6.258) 8.869 15.323 ( -0.000 -4.330 -4.050) 5.929 15.499 ( 0.000 -6.140 -6.280) 8.783 15.612 ( 0.000 0.377 -0.088) 0.387 15.845 ( 0.000 2.233 -2.042) 3.025 15.864 ( -0.000 -2.777 3.882) 4.773 15.904 ( 0.000 4.739 2.720) 5.465 16.339 ( 0.000 -3.634 -3.646) 5.147 16.786 ( 0.000 -2.955 -3.582) 4.643 16.810 ( -0.000 -0.002 1.175) 1.175 16.940 ( 0.000 5.602 4.632) 7.269 16.959 ( 0.000 -6.912 -7.223) 9.997 17.081 ( -0.000 -2.236 1.768) 2.850 17.094 ( 0.000 3.959 0.822) 4.044 17.841 ( 0.000 -6.695 -6.711) 9.480 17.852 ( 0.000 -6.279 -7.165) 9.528 17.889 ( -0.000 -5.431 -5.162) 7.493 18.037 ( -0.000 1.254 3.028) 3.277 18.050 ( 0.000 1.652 0.701) 1.795 18.306 ( -0.000 5.014 5.555) 7.483 18.320 ( 0.000 6.488 4.875) 8.115 18.393 ( -0.000 9.426 10.199) 13.888 19.358 ( 0.000 -1.629 -1.632) 2.306 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 0.000 36.886 36.149) 51.646 2.247 ( -0.000 37.293 37.953) 53.210 3.499 ( -0.000 56.017 56.060) 79.251 4.980 ( 0.000 -26.495 -26.765) 37.661 5.091 ( -0.000 -26.130 -22.602) 34.548 5.298 ( 0.000 -13.764 -17.190) 22.021 5.302 ( 0.000 -17.761 -19.300) 26.229 5.870 ( -0.000 -10.304 -3.094) 10.758 5.943 ( -0.000 -7.752 -2.147) 8.043 5.996 ( 0.000 -2.543 -3.113) 4.019 6.054 ( 0.000 -4.158 -8.877) 9.802 6.155 ( 0.000 -6.558 -14.244) 15.681 6.221 ( 0.000 -8.714 -12.446) 15.194 6.467 ( 0.000 -2.979 -4.508) 5.404 6.471 ( -0.000 -2.779 4.558) 5.338 6.545 ( -0.000 -2.684 -2.375) 3.584 6.646 ( 0.000 -7.571 -9.410) 12.078 6.739 ( 0.000 2.758 -3.673) 4.593 6.820 ( -0.000 -7.191 -3.410) 7.958 6.860 ( -0.000 -3.032 4.453) 5.388 7.056 ( 0.000 -4.424 -5.145) 6.785 7.119 ( 0.000 -1.654 -1.758) 2.414 7.173 ( 0.000 5.013 2.074) 5.425 7.333 ( -0.000 5.238 8.468) 9.957 7.459 ( 0.000 9.716 -3.036) 10.179 7.465 ( -0.000 1.016 3.475) 3.621 7.546 ( 0.000 13.928 1.561) 14.015 7.658 ( -0.000 -3.530 7.784) 8.547 7.752 ( -0.000 2.550 14.083) 14.312 7.880 ( 0.000 9.718 2.156) 9.954 7.934 ( -0.000 4.166 6.608) 7.812 8.042 ( 0.000 5.901 4.455) 7.394 8.139 ( -0.000 0.820 15.736) 15.758 8.261 ( -0.000 10.662 11.939) 16.007 8.264 ( -0.000 11.797 13.889) 18.223 8.521 ( 0.000 5.823 2.981) 6.542 8.539 ( 0.000 6.521 2.612) 7.025 8.742 ( 0.000 -15.089 -26.810) 30.765 8.812 ( 0.000 4.929 4.865) 6.926 8.862 ( 0.000 8.553 8.348) 11.951 9.124 ( 0.000 5.386 -5.951) 8.026 9.507 ( -0.000 -10.492 -6.182) 12.178 9.509 ( -0.000 -3.028 21.553) 21.765 9.681 ( 0.000 5.708 -4.963) 7.564 9.894 ( -0.000 -20.031 -2.656) 20.207 9.902 ( 0.000 3.552 -14.709) 15.132 10.106 ( 0.000 -8.557 -9.213) 12.573 10.328 ( -0.000 -4.000 5.088) 6.472 10.377 ( 0.000 8.395 -0.455) 8.407 10.414 ( -0.000 -8.458 -6.174) 10.472 10.591 ( 0.000 -0.595 -4.502) 4.541 10.740 ( 0.000 7.671 -6.837) 10.276 10.860 ( -0.000 -5.689 4.101) 7.013 10.963 ( 0.000 11.313 1.485) 11.410 10.969 ( -0.000 -1.585 13.482) 13.575 11.033 ( 0.000 3.616 -2.979) 4.685 11.273 ( -0.000 -6.875 6.229) 9.277 11.306 ( 0.000 -2.564 -2.950) 3.908 11.394 ( 0.000 5.226 0.878) 5.299 11.604 ( -0.000 2.537 8.655) 9.019 11.666 ( 0.000 7.239 4.689) 8.625 11.995 ( 0.000 7.610 0.649) 7.637 11.998 ( 0.000 5.619 0.103) 5.620 12.227 ( -0.000 4.305 5.995) 7.381 12.244 ( -0.000 -1.924 1.233) 2.285 12.372 ( 0.000 3.346 0.473) 3.379 12.463 ( 0.000 5.857 1.422) 6.027 12.510 ( -0.000 1.324 8.143) 8.250 12.542 ( -0.000 1.787 3.100) 3.578 12.596 ( -0.000 8.352 8.884) 12.194 12.647 ( -0.000 1.772 2.419) 2.999 12.728 ( 0.000 9.246 7.052) 11.628 13.032 ( -0.000 -22.677 -4.288) 23.079 13.139 ( 0.000 -4.028 -5.444) 6.773 13.190 ( 0.000 -1.270 -19.172) 19.214 13.242 ( 0.000 -2.318 -3.132) 3.897 13.338 ( 0.000 -0.427 -1.291) 1.359 13.430 ( -0.000 4.144 4.321) 5.987 13.587 ( -0.000 -9.527 -5.247) 10.876 13.644 ( -0.000 -2.671 -1.686) 3.158 13.932 ( 0.000 -8.530 -9.441) 12.724 13.986 ( 0.000 -0.885 -2.131) 2.308 14.117 ( -0.000 0.923 4.289) 4.388 14.291 ( -0.000 -1.637 -0.470) 1.703 14.338 ( -0.000 -6.050 -4.076) 7.295 14.465 ( 0.000 0.082 -9.860) 9.860 14.505 ( -0.000 -2.676 0.520) 2.727 14.596 ( -0.000 -1.717 0.879) 1.929 14.702 ( 0.000 0.367 -0.515) 0.632 14.740 ( 0.000 4.545 -3.707) 5.865 14.829 ( -0.000 -2.284 4.312) 4.879 14.940 ( 0.000 2.817 2.203) 3.576 15.014 ( 0.000 7.390 4.359) 8.580 15.033 ( -0.000 -5.758 3.738) 6.864 15.082 ( 0.000 4.944 1.370) 5.130 15.085 ( 0.000 2.311 0.186) 2.319 15.191 ( -0.000 -1.877 0.020) 1.877 15.220 ( -0.000 -5.449 1.873) 5.762 15.304 ( 0.000 7.544 4.973) 9.035 15.406 ( 0.000 6.099 -1.904) 6.389 15.639 ( -0.000 1.422 1.430) 2.017 15.842 ( 0.000 1.744 -3.315) 3.746 15.854 ( -0.000 -5.118 3.404) 6.147 16.038 ( 0.000 5.617 5.576) 7.914 16.191 ( 0.000 -5.329 -6.361) 8.299 16.677 ( 0.000 -4.385 -5.143) 6.759 16.722 ( -0.000 -8.654 -7.732) 11.605 16.782 ( 0.000 -2.538 -2.890) 3.847 17.015 ( 0.000 2.448 -2.896) 3.792 17.024 ( -0.000 -6.717 -0.086) 6.717 17.255 ( -0.000 7.548 7.669) 10.760 17.697 ( 0.000 -2.972 -3.505) 4.595 17.698 ( 0.000 -0.202 -6.005) 6.008 17.760 ( -0.000 -6.019 -1.323) 6.163 18.094 ( 0.000 2.563 0.796) 2.683 18.102 ( -0.000 0.471 3.583) 3.614 18.438 ( -0.000 3.616 3.830) 5.267 18.456 ( 0.000 4.394 2.786) 5.203 18.681 ( -0.000 9.504 10.186) 13.932 19.284 ( 0.000 -3.602 -3.638) 5.120 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.212 ( 0.000 34.392 32.014) 46.986 3.285 ( -0.000 32.918 35.233) 48.218 4.157 ( 0.000 -28.922 -30.890) 42.316 4.236 ( -0.000 -29.068 -26.098) 39.065 4.832 ( -0.000 7.872 8.306) 11.444 4.921 ( 0.000 -5.642 -9.101) 10.708 5.197 ( -0.000 28.477 31.170) 42.220 5.738 ( -0.000 -4.493 1.989) 4.913 5.825 ( 0.000 -5.054 -6.610) 8.321 5.862 ( 0.000 1.541 -5.347) 5.565 5.898 ( -0.000 -8.083 -1.407) 8.204 5.988 ( 0.000 4.749 -6.182) 7.795 6.026 ( -0.000 -5.562 -0.847) 5.626 6.183 ( -0.000 -23.877 -23.367) 33.409 6.432 ( 0.000 -0.116 -3.440) 3.442 6.436 ( 0.000 1.627 -4.599) 4.878 6.582 ( -0.000 -3.896 9.906) 10.645 6.679 ( 0.000 -2.055 -6.129) 6.465 6.766 ( -0.000 2.175 3.180) 3.852 6.898 ( -0.000 -6.106 -5.430) 8.172 6.928 ( 0.000 4.555 2.865) 5.382 7.038 ( 0.000 -3.357 -3.670) 4.974 7.262 ( 0.000 4.725 2.738) 5.460 7.417 ( 0.000 -5.550 -5.571) 7.864 7.498 ( -0.000 1.628 7.706) 7.877 7.586 ( 0.000 11.272 -0.482) 11.283 7.626 ( -0.000 -6.340 -1.199) 6.453 7.712 ( 0.000 0.633 -1.485) 1.614 7.897 ( 0.000 2.064 1.740) 2.699 7.921 ( -0.000 -6.663 0.967) 6.733 8.116 ( -0.000 0.580 9.894) 9.911 8.165 ( 0.000 2.781 -7.612) 8.104 8.174 ( 0.000 7.517 -0.854) 7.566 8.252 ( -0.000 -8.326 6.617) 10.635 8.476 ( 0.000 6.928 0.598) 6.954 8.535 ( -0.000 -4.502 5.866) 7.394 8.711 ( -0.000 1.997 9.581) 9.787 8.714 ( 0.000 14.083 -3.799) 14.586 8.975 ( -0.000 1.689 4.865) 5.150 9.001 ( 0.000 3.587 -1.083) 3.747 9.207 ( 0.000 18.244 0.132) 18.244 9.379 ( -0.000 -9.404 7.507) 12.033 9.535 ( 0.000 -3.622 -5.160) 6.304 9.602 ( -0.000 -14.042 -5.255) 14.993 9.680 ( 0.000 8.575 -12.067) 14.803 9.782 ( -0.000 -16.658 -2.980) 16.922 10.054 ( -0.000 6.585 17.195) 18.413 10.282 ( 0.000 -2.504 -5.409) 5.961 10.365 ( -0.000 -4.336 8.322) 9.384 10.467 ( 0.000 2.984 -13.822) 14.140 10.610 ( 0.000 12.833 7.403) 14.815 10.734 ( 0.000 4.147 -5.359) 6.776 10.801 ( -0.000 -1.907 1.547) 2.456 10.987 ( 0.000 -5.974 -8.744) 10.590 11.055 ( -0.000 0.527 4.431) 4.463 11.112 ( -0.000 -4.398 -2.806) 5.217 11.248 ( -0.000 5.038 7.182) 8.773 11.300 ( -0.000 -5.405 5.697) 7.853 11.523 ( 0.000 10.954 6.035) 12.506 11.748 ( 0.000 -1.265 -3.071) 3.322 11.812 ( -0.000 1.181 15.035) 15.081 12.021 ( 0.000 2.827 -11.716) 12.052 12.118 ( 0.000 12.431 0.418) 12.438 12.241 ( -0.000 -1.357 2.576) 2.912 12.260 ( 0.000 -0.550 -4.720) 4.752 12.411 ( -0.000 -9.649 -1.943) 9.843 12.457 ( -0.000 -1.386 -0.651) 1.531 12.530 ( -0.000 -5.875 1.877) 6.168 12.603 ( -0.000 1.333 2.466) 2.803 12.654 ( 0.000 1.465 -4.445) 4.680 12.734 ( -0.000 -2.692 2.690) 3.806 12.777 ( -0.000 1.415 2.030) 2.474 12.913 ( -0.000 -0.115 1.096) 1.102 12.931 ( 0.000 -2.568 -5.452) 6.026 13.116 ( 0.000 7.591 2.540) 8.005 13.232 ( 0.000 7.253 2.735) 7.751 13.262 ( -0.000 -6.955 -1.808) 7.186 13.468 ( -0.000 -5.727 -5.641) 8.038 13.561 ( -0.000 3.058 3.277) 4.482 13.605 ( -0.000 -3.895 -2.440) 4.596 13.817 ( -0.000 2.509 3.870) 4.612 13.900 ( 0.000 -2.171 -3.224) 3.887 14.206 ( -0.000 -0.211 5.119) 5.124 14.235 ( -0.000 -4.615 1.010) 4.724 14.249 ( 0.000 -1.633 -1.857) 2.473 14.297 ( 0.000 1.730 -12.072) 12.195 14.514 ( -0.000 -0.064 3.192) 3.192 14.569 ( 0.000 -1.344 -2.112) 2.503 14.711 ( -0.000 -0.745 1.824) 1.971 14.730 ( 0.000 2.650 -4.206) 4.972 14.878 ( -0.000 2.098 2.330) 3.135 14.950 ( -0.000 -5.771 -0.160) 5.773 15.010 ( 0.000 3.206 1.921) 3.738 15.097 ( -0.000 -5.339 -1.239) 5.480 15.134 ( 0.000 2.797 -0.850) 2.923 15.136 ( -0.000 -0.251 1.897) 1.913 15.177 ( -0.000 3.908 4.038) 5.619 15.214 ( 0.000 1.199 -0.328) 1.243 15.451 ( 0.000 6.523 1.108) 6.616 15.503 ( -0.000 0.011 2.240) 2.240 15.682 ( 0.000 1.686 1.680) 2.380 15.764 ( 0.000 -3.623 -4.511) 5.786 15.880 ( -0.000 0.973 7.460) 7.523 16.043 ( 0.000 -2.403 -7.905) 8.262 16.223 ( -0.000 6.300 8.158) 10.308 16.452 ( 0.000 -6.712 -10.514) 12.474 16.603 ( -0.000 -4.679 3.100) 5.612 16.671 ( 0.000 -1.835 -6.802) 7.045 16.948 ( -0.000 -3.558 1.405) 3.826 16.967 ( 0.000 -0.242 -3.773) 3.781 17.462 ( 0.000 6.362 6.274) 8.935 17.610 ( 0.000 -1.917 -6.062) 6.358 17.668 ( -0.000 0.262 0.689) 0.737 17.691 ( -0.000 -2.499 0.228) 2.510 18.135 ( 0.000 2.428 -0.473) 2.474 18.141 ( -0.000 -1.185 2.368) 2.648 18.514 ( -0.000 1.316 1.691) 2.143 18.522 ( 0.000 1.510 0.510) 1.593 18.943 ( -0.000 8.021 8.398) 11.613 19.147 ( 0.000 -5.863 -6.011) 8.396 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 20.931 20.236 42.610) 51.606 1.935 ( 20.206 20.875 44.641) 53.262 3.075 ( 35.020 35.030 67.467) 83.698 5.239 ( -11.738 -14.335 -24.996) 31.114 5.321 ( -19.188 -6.235 -21.961) 29.822 5.379 ( -11.343 -19.573 -16.826) 28.194 5.535 ( -8.471 -20.971 -17.338) 28.498 5.661 ( -23.694 -8.866 -15.223) 29.526 5.763 ( -11.187 -14.117 -9.523) 20.375 6.129 ( -2.313 2.435 -13.784) 14.187 6.237 ( 10.198 -7.271 -6.957) 14.327 6.281 ( 2.276 10.197 -5.974) 12.036 6.384 ( 2.480 -2.689 -9.456) 10.139 6.412 ( -5.764 3.694 -9.394) 11.623 6.530 ( -6.000 -1.572 -0.100) 6.203 6.572 ( -2.292 -7.880 -1.967) 8.439 6.651 ( 3.939 1.750 -10.710) 11.545 6.810 ( 2.580 -3.342 -2.012) 4.677 6.833 ( -7.200 -1.028 -2.311) 7.631 6.937 ( -3.787 -1.118 3.721) 5.426 7.053 ( -4.850 6.016 0.472) 7.741 7.109 ( 7.542 -5.387 -0.994) 9.321 7.207 ( 0.207 9.650 -5.344) 11.033 7.262 ( 11.008 8.565 3.230) 14.317 7.370 ( 6.274 -3.031 1.928) 7.230 7.435 ( 8.929 3.240 7.849) 12.322 7.496 ( 6.701 2.201 2.989) 7.660 7.666 ( -3.958 11.956 1.933) 12.742 7.687 ( 2.483 9.845 5.794) 11.691 7.813 ( 8.119 -3.730 11.014) 14.182 7.885 ( 3.477 2.994 1.544) 4.841 7.986 ( 1.610 3.857 4.844) 6.398 8.098 ( -2.328 8.505 14.291) 16.793 8.131 ( 6.909 2.203 15.941) 17.513 8.165 ( 2.471 2.825 19.392) 19.751 8.408 ( -3.360 -5.847 7.795) 10.308 8.565 ( 6.398 5.555 3.800) 9.286 8.719 ( 3.762 1.188 9.127) 9.943 8.836 ( 16.273 16.846 7.051) 24.460 9.030 ( 2.160 0.192 8.667) 8.934 9.123 ( -4.838 -13.873 -16.667) 22.218 9.385 ( -12.514 1.918 -19.719) 23.434 9.526 ( -2.821 -2.935 1.747) 4.430 9.678 ( -8.379 -9.014 1.334) 12.379 9.849 ( -2.806 -5.502 -14.335) 15.609 10.102 ( -8.063 -6.522 -5.109) 11.561 10.154 ( -2.239 -4.096 -4.041) 6.174 10.270 ( -1.787 -0.126 2.499) 3.074 10.401 ( -1.092 -3.037 -4.977) 5.932 10.570 ( -5.931 2.054 -3.721) 7.297 10.599 ( 1.280 -5.472 -1.272) 5.762 10.688 ( 10.884 1.828 -3.084) 11.459 10.773 ( 1.665 7.226 0.474) 7.430 10.868 ( -4.036 0.822 5.261) 6.682 11.022 ( 8.372 -0.466 -1.484) 8.516 11.114 ( 1.310 0.931 -0.978) 1.881 11.179 ( -2.486 7.269 6.968) 10.371 11.322 ( -2.597 -3.639 4.914) 6.643 11.424 ( 6.423 2.658 0.999) 7.023 11.543 ( -0.697 3.944 7.184) 8.225 11.646 ( 6.493 7.393 2.096) 10.060 11.940 ( 0.769 -5.293 6.626) 8.515 11.993 ( -1.892 -2.350 10.558) 10.981 12.194 ( 4.050 5.393 7.119) 9.806 12.269 ( -0.922 0.909 0.865) 1.557 12.330 ( 0.173 -2.061 5.523) 5.897 12.400 ( 0.420 -0.015 3.454) 3.479 12.477 ( 3.973 4.482 5.929) 8.428 12.511 ( 3.395 4.902 8.448) 10.340 12.566 ( 2.153 3.448 4.517) 6.077 12.615 ( 3.094 3.390 7.169) 8.513 12.654 ( 1.749 0.177 3.053) 3.523 13.098 ( -3.152 2.159 -22.090) 22.418 13.174 ( -2.200 -2.326 -6.962) 7.663 13.248 ( -1.773 -4.841 -0.762) 5.212 13.307 ( 0.157 -0.956 -3.502) 3.634 13.357 ( 0.442 -1.533 0.586) 1.699 13.388 ( 2.550 1.696 1.350) 3.346 13.662 ( -3.521 -1.678 -7.634) 8.572 13.753 ( -13.280 -10.571 -9.478) 19.440 13.810 ( -10.637 -12.927 -7.612) 18.391 14.009 ( 1.877 1.714 5.404) 5.972 14.224 ( 1.464 3.006 -4.929) 5.956 14.248 ( 2.512 2.440 -4.660) 5.829 14.395 ( -2.806 -0.848 -7.898) 8.425 14.458 ( -1.202 -4.667 -4.622) 6.678 14.536 ( -1.461 -1.794 1.578) 2.801 14.624 ( 3.189 4.433 -5.243) 7.571 14.723 ( 1.530 -0.995 3.105) 3.601 14.733 ( 2.563 1.607 -1.463) 3.360 14.842 ( 2.573 2.000 0.382) 3.281 14.895 ( -2.919 2.431 3.824) 5.391 14.945 ( 1.622 -2.047 3.667) 4.502 15.022 ( 1.430 3.544 3.125) 4.936 15.061 ( 0.380 0.816 2.490) 2.648 15.103 ( -0.884 -1.858 4.394) 4.852 15.194 ( -0.816 2.482 3.519) 4.383 15.224 ( 3.809 -0.492 7.548) 8.469 15.236 ( -1.079 2.091 -3.539) 4.250 15.434 ( 3.671 0.146 -4.531) 5.833 15.600 ( -3.685 -3.331 4.978) 7.032 15.827 ( 2.261 2.069 -4.118) 5.133 15.928 ( -3.020 4.783 2.778) 6.302 15.944 ( 2.421 -3.999 4.019) 6.165 16.244 ( -2.227 -2.461 -5.573) 6.486 16.740 ( -3.083 -2.214 -8.831) 9.612 16.754 ( 1.690 0.217 -2.403) 2.945 16.809 ( -5.762 -4.676 -6.355) 9.770 17.000 ( 3.924 1.793 -2.195) 4.840 17.127 ( -1.103 5.787 6.189) 8.545 17.148 ( 4.483 -0.174 0.852) 4.566 17.695 ( 0.767 -0.913 -11.182) 11.246 17.721 ( -0.257 -0.893 -7.141) 7.201 17.799 ( -0.131 1.412 -9.407) 9.513 18.046 ( -2.178 -2.123 4.562) 5.483 18.102 ( -5.632 -5.114 10.536) 12.996 18.415 ( 3.281 3.372 3.722) 5.999 18.505 ( 5.070 2.630 9.613) 11.182 18.549 ( 1.916 3.955 11.182) 12.015 19.311 ( -3.188 -3.200 -1.946) 4.918 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.840 ( 10.446 26.181 37.351) 46.794 2.901 ( 10.294 25.518 41.579) 49.859 4.443 ( 11.905 17.563 34.967) 40.901 4.578 ( -2.502 -25.401 -26.272) 36.629 4.777 ( 3.822 -16.203 -6.685) 17.940 4.944 ( -11.370 -9.898 -14.104) 20.644 5.069 ( -11.071 -7.376 -2.036) 13.458 5.426 ( -28.155 0.005 -10.837) 30.168 5.509 ( -29.585 -8.769 -1.888) 30.915 5.915 ( 3.003 -4.119 -8.672) 10.059 6.076 ( 9.580 -7.421 -10.659) 16.138 6.122 ( 5.083 -1.277 -4.940) 7.202 6.288 ( 2.563 1.174 -4.026) 4.915 6.339 ( -2.558 0.958 -6.976) 7.491 6.457 ( 2.653 0.088 -4.756) 5.446 6.589 ( 10.042 -4.382 -8.949) 14.147 6.603 ( 7.343 8.015 -1.931) 11.040 6.666 ( 1.095 -1.391 -3.339) 3.779 6.799 ( 2.559 -3.126 0.699) 4.099 6.876 ( -1.873 -7.199 2.428) 7.825 7.020 ( 9.833 1.785 -7.986) 12.793 7.146 ( 3.504 6.265 -3.684) 8.069 7.253 ( 5.454 -6.094 3.603) 8.936 7.382 ( 1.062 14.927 -6.197) 16.197 7.403 ( 5.740 5.818 -0.255) 8.177 7.605 ( 2.835 10.572 -3.745) 11.569 7.623 ( 7.274 2.287 7.059) 10.391 7.734 ( 1.485 -6.256 2.708) 6.977 7.849 ( -4.057 7.636 0.260) 8.651 7.930 ( 0.801 1.043 8.944) 9.040 7.992 ( -0.320 9.010 -2.130) 9.264 8.103 ( -0.904 5.413 0.437) 5.505 8.262 ( -4.025 -2.961 2.936) 5.796 8.330 ( 1.127 -15.471 -8.345) 17.614 8.429 ( -6.836 -3.970 1.947) 8.141 8.497 ( 0.495 -2.473 8.279) 8.655 8.503 ( -4.803 6.412 8.642) 11.784 8.711 ( 3.845 6.656 11.328) 13.689 8.903 ( 1.752 1.471 1.920) 2.987 9.001 ( -8.733 3.866 -3.665) 10.229 9.131 ( 19.135 2.029 6.917) 20.448 9.271 ( -6.811 10.364 -4.525) 13.201 9.578 ( -9.971 -5.135 -4.259) 11.997 9.623 ( 3.837 -3.774 -7.173) 8.967 9.798 ( -5.747 -15.142 -5.768) 17.193 9.877 ( -7.445 3.291 19.137) 20.796 10.008 ( 0.516 -4.656 -3.643) 5.934 10.338 ( -8.971 -3.368 -0.468) 9.594 10.411 ( 3.569 5.116 6.043) 8.685 10.470 ( 8.802 -4.280 -0.250) 9.790 10.513 ( 2.069 0.366 -0.733) 2.225 10.680 ( 1.919 1.345 -1.866) 2.995 10.824 ( -6.685 -5.969 0.633) 8.985 10.918 ( 3.964 9.209 -4.065) 10.818 11.075 ( -5.840 2.313 1.061) 6.370 11.149 ( 9.240 6.183 2.986) 11.513 11.312 ( -7.558 -6.123 6.166) 11.517 11.330 ( 5.558 -0.484 -1.275) 5.723 11.455 ( 6.640 2.264 1.615) 7.199 11.678 ( -3.231 5.341 1.042) 6.328 11.801 ( 6.331 9.335 4.336) 12.084 11.965 ( 0.449 -2.594 4.188) 4.947 12.095 ( 2.902 -1.196 4.701) 5.652 12.283 ( -0.784 -2.682 3.616) 4.569 12.290 ( 3.354 -0.096 -3.626) 4.940 12.402 ( 1.503 -1.583 3.413) 4.051 12.462 ( -2.364 3.264 2.159) 4.572 12.560 ( -6.208 1.262 -4.487) 7.763 12.581 ( -0.801 -1.171 3.464) 3.743 12.649 ( 1.242 -3.063 5.711) 6.598 12.732 ( -4.490 2.547 4.726) 6.999 12.795 ( 1.935 3.259 0.239) 3.798 12.899 ( -2.971 5.444 2.282) 6.608 13.043 ( 1.721 -18.717 -2.221) 18.927 13.048 ( -0.600 0.042 -6.552) 6.580 13.225 ( 2.388 -3.609 -1.894) 4.724 13.344 ( -0.146 -3.058 1.738) 3.520 13.396 ( -11.496 -0.752 -3.456) 12.028 13.521 ( -1.521 -1.680 -1.096) 2.518 13.602 ( -10.614 -4.226 -6.281) 13.037 13.731 ( 2.346 7.213 6.040) 9.696 14.022 ( 4.654 -2.994 -3.199) 6.392 14.187 ( -0.575 1.092 -2.527) 2.812 14.218 ( -1.590 1.093 -4.602) 4.990 14.283 ( 0.512 1.572 -8.724) 8.879 14.334 ( 3.754 -3.101 -1.602) 5.126 14.532 ( 1.228 0.353 0.411) 1.343 14.600 ( 4.786 2.649 -6.319) 8.358 14.721 ( 3.970 2.301 -3.257) 5.628 14.767 ( 2.782 -1.883 5.053) 6.068 14.866 ( -0.427 -0.370 1.605) 1.701 14.953 ( -1.208 -0.304 0.707) 1.432 15.014 ( -4.599 1.617 1.788) 5.192 15.044 ( -2.275 -4.235 0.913) 4.893 15.074 ( -1.837 4.555 1.401) 5.108 15.129 ( -0.479 0.261 1.932) 2.007 15.208 ( 2.561 -0.205 0.078) 2.571 15.252 ( 2.944 0.165 0.265) 2.961 15.383 ( 2.510 2.534 3.742) 5.170 15.455 ( 1.760 5.914 5.614) 8.342 15.649 ( -3.152 -0.795 4.134) 5.259 15.790 ( -0.767 -0.813 -3.973) 4.127 15.892 ( -2.404 -5.078 0.520) 5.643 15.998 ( -6.564 -0.218 -0.535) 6.589 16.208 ( 7.170 4.960 1.035) 8.780 16.531 ( -0.678 -4.502 -10.143) 11.118 16.665 ( -3.897 -4.707 -2.742) 6.698 16.716 ( 2.829 -1.158 -3.574) 4.703 16.994 ( 7.022 1.826 -3.629) 8.113 17.104 ( 8.108 -4.021 -1.973) 9.263 17.291 ( -2.935 11.380 -0.481) 11.762 17.549 ( 1.770 5.753 -13.590) 14.863 17.646 ( -0.741 2.146 -4.462) 5.006 17.710 ( -0.793 0.320 -4.090) 4.179 18.101 ( -4.271 -3.212 7.439) 9.160 18.167 ( -6.554 -8.139 11.115) 15.256 18.495 ( 1.112 2.425 1.522) 3.072 18.617 ( 7.472 -4.210 9.376) 12.707 18.806 ( -3.196 7.627 10.189) 13.123 19.206 ( -3.525 -5.752 -3.782) 7.734 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.627 ( 5.182 4.718 3.206) 7.707 3.775 ( 5.644 -30.819 -23.587) 39.217 3.809 ( 1.441 20.696 30.596) 36.967 3.969 ( 2.844 -13.022 7.652) 15.369 4.683 ( -17.508 4.517 -4.754) 18.696 4.873 ( -6.501 -7.338 9.085) 13.365 5.288 ( -37.873 6.849 -6.951) 39.110 5.431 ( -32.004 -4.452 2.446) 32.404 5.793 ( 8.434 6.750 -0.195) 10.804 5.903 ( 17.548 -23.289 -21.522) 36.242 5.926 ( 7.573 -10.013 -0.370) 12.560 5.949 ( 17.019 22.076 31.132) 41.787 6.147 ( 7.754 5.434 -5.059) 10.735 6.251 ( 5.762 -2.606 -0.486) 6.343 6.350 ( -2.499 3.966 -1.606) 4.955 6.429 ( -0.274 -1.758 0.202) 1.790 6.639 ( -6.000 6.414 -8.246) 12.047 6.670 ( 16.013 5.422 -6.169) 17.996 6.759 ( 6.115 -3.569 2.882) 7.644 6.891 ( 12.471 6.606 -0.984) 14.147 6.983 ( -1.361 0.195 2.680) 3.012 7.074 ( 6.909 -4.612 -4.241) 9.327 7.288 ( 2.283 8.492 -2.504) 9.143 7.348 ( 3.640 -0.999 -5.383) 6.575 7.524 ( 3.174 14.983 -6.388) 16.594 7.591 ( 1.829 5.846 -5.688) 8.359 7.695 ( 5.417 -7.049 2.036) 9.120 7.739 ( 4.874 -2.026 3.183) 6.164 7.897 ( -4.757 0.794 -4.676) 6.717 7.942 ( -0.960 -1.918 3.284) 3.923 8.011 ( -1.683 -4.049 -3.550) 5.642 8.110 ( -5.762 3.937 -2.843) 7.535 8.137 ( 1.500 9.695 -6.860) 11.971 8.293 ( -5.897 0.839 3.981) 7.165 8.459 ( 0.804 -7.312 2.302) 7.707 8.509 ( -5.071 -6.830 5.255) 9.999 8.675 ( -11.451 9.036 -2.053) 14.730 8.877 ( -2.352 0.455 -5.424) 5.930 8.962 ( 3.051 -11.700 11.915) 16.975 9.111 ( -2.618 20.800 -8.673) 22.688 9.171 ( 4.442 -13.457 11.821) 18.454 9.321 ( -5.590 -2.455 -5.989) 8.552 9.411 ( -4.128 3.890 -5.105) 7.631 9.596 ( 1.771 5.034 7.540) 9.237 9.656 ( 8.328 -5.325 3.633) 10.531 9.810 ( -2.273 -9.606 3.551) 10.491 10.098 ( -5.637 -2.326 -11.724) 13.215 10.215 ( -4.697 -0.667 5.233) 7.064 10.420 ( 7.574 -0.506 0.263) 7.595 10.563 ( 2.780 -6.174 10.355) 12.373 10.628 ( -1.960 2.821 -0.466) 3.467 10.737 ( -1.723 0.808 6.118) 6.407 10.816 ( -3.958 7.461 7.203) 11.101 10.880 ( -1.704 -11.791 -3.938) 12.547 11.067 ( 0.194 5.234 -0.497) 5.261 11.190 ( -0.847 -4.223 -4.182) 6.004 11.251 ( 7.110 -1.453 -3.418) 8.022 11.347 ( 4.119 -1.555 -0.205) 4.407 11.594 ( -2.579 11.329 0.294) 11.622 11.669 ( 2.037 -3.600 -4.229) 5.915 11.841 ( 5.903 3.702 -14.001) 15.639 12.063 ( 2.289 9.977 6.598) 12.179 12.124 ( 0.407 3.630 1.888) 4.112 12.201 ( 1.341 0.397 -1.369) 1.957 12.318 ( 1.435 -4.347 6.465) 7.921 12.389 ( -0.274 -9.986 1.189) 10.060 12.460 ( 0.953 1.581 -0.415) 1.892 12.524 ( -3.456 -5.121 -0.517) 6.200 12.624 ( -3.125 -2.831 5.312) 6.783 12.652 ( -4.304 -7.596 4.132) 9.659 12.747 ( -2.844 -4.864 -0.935) 5.711 12.773 ( -0.118 -0.772 6.657) 6.703 12.923 ( 1.893 1.328 1.201) 2.606 12.957 ( 1.012 -2.346 0.862) 2.696 13.153 ( -6.243 6.660 4.622) 10.231 13.187 ( -4.617 -4.888 -1.767) 6.952 13.252 ( -5.929 0.954 -3.026) 6.724 13.325 ( -2.184 -3.571 2.772) 5.020 13.532 ( -5.017 1.339 -1.740) 5.476 13.558 ( -3.849 0.099 0.484) 3.881 13.894 ( 5.679 -3.356 -5.803) 8.785 13.911 ( 4.956 4.730 3.293) 7.601 14.134 ( -1.214 5.785 -6.057) 8.463 14.176 ( -3.030 0.344 -1.859) 3.572 14.241 ( 2.174 2.684 -2.549) 4.293 14.350 ( 4.806 -0.369 5.454) 7.279 14.521 ( 3.348 2.096 -7.609) 8.574 14.565 ( 4.004 4.622 -1.605) 6.322 14.720 ( 0.961 0.033 0.568) 1.117 14.815 ( 4.220 -3.419 7.042) 8.893 14.879 ( -0.662 3.205 -1.604) 3.644 14.923 ( -1.951 -3.549 -2.603) 4.815 14.995 ( -4.000 -2.323 -0.036) 4.626 15.007 ( -1.701 -1.284 1.420) 2.561 15.159 ( -2.751 1.073 -0.785) 3.056 15.174 ( -4.237 1.662 1.444) 4.775 15.216 ( 7.003 0.093 -0.874) 7.058 15.238 ( 5.259 -0.769 -0.325) 5.325 15.458 ( 0.785 5.972 -1.607) 6.234 15.546 ( 1.294 -4.899 2.071) 5.474 15.682 ( -4.289 -1.843 -0.352) 4.681 15.703 ( -3.110 -0.712 3.322) 4.606 15.890 ( -4.294 -1.865 -4.538) 6.520 15.964 ( -5.437 -0.094 6.174) 8.227 16.318 ( 3.852 2.991 -6.400) 8.046 16.386 ( 6.227 3.865 1.603) 7.502 16.589 ( 1.672 -1.445 -4.795) 5.280 16.675 ( 0.992 -0.714 4.454) 4.619 16.978 ( 8.500 3.007 -2.559) 9.372 17.033 ( 7.925 -1.991 0.589) 8.192 17.408 ( -3.901 9.854 -11.754) 15.826 17.486 ( 1.853 10.713 -5.592) 12.226 17.617 ( -2.989 5.909 -8.070) 10.439 17.688 ( -0.321 -1.420 1.164) 1.864 18.142 ( -5.360 -7.611 8.142) 12.367 18.181 ( -5.373 -8.932 8.198) 13.261 18.524 ( 0.004 0.303 -0.276) 0.410 18.657 ( 7.004 -7.287 7.627) 12.663 19.032 ( -3.736 -3.208 -1.603) 5.179 19.040 ( -3.331 0.983 3.627) 5.021 ======================= Grid point 12 (8/24) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( 9.578 -37.660 -26.669) 47.130 2.893 ( 11.080 -41.409 -25.052) 49.649 4.419 ( 9.134 -23.526 -10.596) 27.371 4.649 ( 7.311 13.055 23.960) 28.248 4.698 ( -5.014 9.995 8.566) 14.086 4.948 ( -12.578 10.418 8.102) 18.231 5.133 ( -1.699 2.165 15.888) 16.125 5.350 ( -36.829 12.370 -2.856) 38.956 5.535 ( -24.432 3.424 6.189) 25.435 5.892 ( 3.146 9.485 3.462) 10.576 6.096 ( 6.459 7.233 12.614) 15.911 6.186 ( 1.410 3.569 -0.199) 3.843 6.246 ( 6.623 9.255 -0.854) 11.413 6.350 ( -4.882 2.406 -3.435) 6.436 6.458 ( -1.440 7.148 -0.200) 7.294 6.537 ( 15.380 3.066 -2.979) 15.963 6.599 ( 5.036 8.103 -1.683) 9.687 6.697 ( 2.315 2.696 4.005) 5.354 6.819 ( 3.227 0.755 5.699) 6.593 6.925 ( 2.058 -8.222 2.697) 8.894 7.039 ( 5.857 10.792 -3.365) 12.731 7.044 ( 5.242 3.131 2.010) 6.428 7.201 ( 1.455 1.031 -7.761) 7.964 7.463 ( 4.880 4.416 -6.896) 9.533 7.500 ( 8.948 -6.114 -5.533) 12.168 7.552 ( -0.888 5.059 -2.653) 5.781 7.655 ( 4.439 -3.886 -2.432) 6.382 7.730 ( -0.289 3.009 -8.721) 9.230 7.777 ( 0.889 -7.260 -7.520) 10.490 7.909 ( -0.138 -1.767 7.190) 7.405 7.972 ( 0.337 -0.616 -2.241) 2.348 8.092 ( -0.268 7.367 -12.870) 14.832 8.196 ( 2.244 -5.425 4.381) 7.325 8.359 ( -4.947 -3.880 -4.020) 7.462 8.404 ( 7.028 -6.543 1.089) 9.664 8.451 ( -4.096 1.139 13.893) 14.529 8.636 ( -1.741 -13.423 -2.983) 13.860 8.804 ( -20.681 1.704 0.118) 20.752 8.848 ( 1.706 -12.188 4.175) 12.995 9.009 ( 5.854 0.319 -4.024) 7.111 9.109 ( 2.675 1.858 -14.592) 14.951 9.408 ( 2.066 0.332 11.378) 11.569 9.441 ( -1.713 2.998 -14.602) 15.005 9.644 ( 3.313 3.949 3.339) 6.141 9.778 ( -4.943 -10.169 2.805) 11.649 9.840 ( -8.210 7.288 11.783) 16.104 10.001 ( 2.023 5.397 5.703) 8.109 10.263 ( -2.733 -1.095 1.453) 3.283 10.434 ( 3.486 2.222 1.904) 4.551 10.496 ( -1.167 -12.653 -2.076) 12.875 10.610 ( -1.129 -2.307 1.367) 2.909 10.746 ( -1.648 0.984 -0.139) 1.925 10.788 ( -4.851 -2.838 5.230) 7.677 10.957 ( 0.341 0.339 -16.320) 16.327 11.053 ( -1.804 7.258 0.766) 7.518 11.136 ( 7.434 -1.191 -3.586) 8.340 11.225 ( 1.888 -5.622 6.868) 9.074 11.268 ( 6.904 3.910 -1.313) 8.042 11.535 ( 6.734 -5.660 -1.462) 8.917 11.644 ( -3.172 0.731 -6.889) 7.619 11.754 ( 3.681 -2.039 -3.835) 5.693 12.089 ( -3.406 -7.189 -3.485) 8.684 12.119 ( -1.017 -9.331 3.205) 9.919 12.252 ( 1.916 -4.729 2.454) 5.662 12.316 ( 3.445 1.363 -0.006) 3.704 12.406 ( -2.830 -4.368 -0.556) 5.234 12.467 ( -2.042 0.518 1.485) 2.578 12.538 ( 1.463 7.381 2.306) 7.870 12.594 ( -3.590 -2.929 -4.045) 6.151 12.634 ( -0.690 -1.450 2.368) 2.861 12.645 ( -2.129 1.417 2.239) 3.399 12.790 ( 5.051 -5.191 -4.831) 8.706 12.876 ( 3.031 -2.944 -6.428) 7.692 13.046 ( -5.414 2.360 5.832) 8.300 13.155 ( -0.412 1.785 12.618) 12.750 13.229 ( -1.705 1.466 2.902) 3.671 13.303 ( -1.703 2.741 5.084) 6.022 13.417 ( -9.637 0.743 0.235) 9.669 13.501 ( -2.035 1.846 0.366) 2.771 13.594 ( -5.386 5.090 1.899) 7.650 13.727 ( 0.837 -4.099 -5.537) 6.940 14.035 ( 4.438 3.104 3.435) 6.413 14.144 ( 2.306 4.183 -2.845) 5.560 14.221 ( -2.167 4.367 0.940) 4.964 14.267 ( 1.664 5.199 -0.911) 5.534 14.418 ( -2.251 0.774 0.826) 2.519 14.495 ( 2.953 2.843 1.146) 4.257 14.603 ( 5.462 5.281 -3.587) 8.402 14.731 ( 1.790 -0.248 0.533) 1.884 14.817 ( -0.506 -3.266 -3.761) 5.007 14.849 ( 4.755 -2.516 4.176) 6.810 14.922 ( -2.566 -0.808 -0.608) 2.759 14.978 ( -1.017 2.219 1.029) 2.649 15.026 ( -3.914 1.483 0.127) 4.187 15.100 ( -2.276 -3.896 -2.637) 5.226 15.153 ( 0.829 -3.482 -1.240) 3.788 15.192 ( 2.210 0.387 0.011) 2.243 15.229 ( 4.744 -0.540 -1.082) 4.896 15.420 ( -0.390 -9.659 -2.741) 10.048 15.472 ( 0.395 0.537 -3.685) 3.745 15.642 ( -3.792 -4.916 1.403) 6.365 15.799 ( -0.788 2.803 -1.586) 3.316 15.848 ( 0.559 3.248 6.415) 7.212 16.019 ( -7.113 -1.857 -0.283) 7.357 16.212 ( 6.528 -0.782 -4.088) 7.742 16.568 ( -1.770 10.432 0.880) 10.618 16.604 ( -0.917 4.039 8.442) 9.403 16.739 ( 0.725 1.861 0.879) 2.183 16.999 ( 8.898 4.344 -2.310) 10.168 17.084 ( 6.785 2.035 4.063) 8.166 17.293 ( -2.029 1.393 -11.673) 11.930 17.602 ( -2.541 7.542 -5.008) 9.403 17.624 ( 0.412 10.916 -2.194) 11.142 17.692 ( 1.353 2.470 -0.430) 2.849 18.105 ( -5.532 -8.715 4.115) 11.112 18.159 ( -4.818 -9.841 7.181) 13.101 18.496 ( 0.801 -1.900 -2.083) 2.931 18.625 ( 7.207 -9.382 4.573) 12.684 18.800 ( -3.057 -9.958 -8.088) 13.188 19.207 ( -3.567 3.714 5.734) 7.707 ======================= Grid point 17 (9/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.520 ( 14.963 14.624 30.022) 36.593 3.666 ( 14.720 14.575 34.712) 40.423 4.185 ( -14.303 -6.302 -18.161) 23.961 4.268 ( -6.106 -16.136 -9.918) 19.900 4.583 ( -29.959 -0.865 -10.896) 31.891 4.620 ( -3.452 -31.797 -13.101) 34.563 4.975 ( -12.845 -10.719 10.640) 19.827 5.149 ( -18.420 -18.674 2.848) 26.384 5.829 ( 23.641 21.049 28.991) 42.924 5.891 ( 7.349 12.937 3.518) 15.288 6.089 ( 2.032 -0.509 -5.274) 5.675 6.103 ( 4.139 3.014 -5.142) 7.257 6.126 ( 2.210 1.781 -3.892) 4.817 6.310 ( -0.556 -0.540 4.302) 4.371 6.382 ( -2.612 -3.474 -2.306) 4.920 6.527 ( -4.079 0.401 -5.117) 6.556 6.604 ( 2.223 0.989 -5.740) 6.234 6.801 ( 9.906 3.368 -4.470) 11.378 6.865 ( 1.762 -0.897 -9.528) 9.732 6.883 ( 6.596 15.158 0.041) 16.531 7.052 ( 12.146 3.148 -9.862) 15.960 7.124 ( 9.774 14.294 -5.338) 18.120 7.280 ( -0.413 14.511 -9.793) 17.511 7.371 ( 4.392 -4.166 -10.174) 11.839 7.399 ( 3.294 2.341 -14.618) 15.167 7.491 ( 1.982 -3.014 -3.883) 5.300 7.750 ( 2.957 4.990 1.715) 6.049 7.796 ( 2.941 0.375 -0.893) 3.096 7.837 ( 1.533 3.637 3.770) 5.458 7.909 ( -3.911 1.080 0.264) 4.066 7.989 ( -0.857 -0.848 -3.046) 3.276 8.040 ( 0.154 2.207 3.857) 4.446 8.193 ( -5.436 -5.392 -1.746) 7.853 8.276 ( -10.909 -5.803 -0.026) 12.356 8.307 ( -1.686 -16.761 -0.648) 16.858 8.519 ( -9.651 -7.391 11.743) 16.901 8.679 ( 9.337 15.844 0.633) 18.402 8.786 ( 2.591 2.288 7.443) 8.207 8.949 ( 10.003 2.999 -11.570) 15.586 9.085 ( -5.613 -2.940 15.632) 16.868 9.230 ( 1.315 -0.493 0.824) 1.628 9.317 ( -0.497 -1.835 -5.687) 5.997 9.395 ( -10.956 -3.067 -1.395) 11.462 9.609 ( 10.295 -0.035 4.731) 11.331 9.815 ( -8.203 -9.665 14.326) 19.130 9.849 ( -4.366 -0.660 -7.814) 8.975 9.984 ( -4.305 4.773 5.827) 8.676 10.159 ( -4.563 -7.391 -5.790) 10.439 10.544 ( 0.959 8.837 7.187) 11.431 10.609 ( 5.950 -3.327 4.378) 8.102 10.665 ( 0.340 2.615 6.143) 6.685 10.731 ( -6.826 -7.465 1.511) 10.228 10.738 ( 3.849 -6.678 3.068) 8.297 10.944 ( -6.518 -0.567 -1.831) 6.793 10.964 ( 3.310 1.367 -1.410) 3.849 11.168 ( -1.414 3.120 -8.245) 8.928 11.325 ( 3.961 8.782 5.192) 10.945 11.407 ( 5.928 2.978 -0.240) 6.639 11.510 ( 0.322 -3.326 -5.594) 6.516 11.686 ( 2.308 4.269 3.037) 5.725 11.827 ( 5.091 9.174 -4.777) 11.528 11.996 ( 6.367 0.864 -19.589) 20.616 12.180 ( -1.420 -3.001 7.252) 7.976 12.218 ( 0.738 0.152 1.888) 2.032 12.395 ( 1.924 -0.319 5.813) 6.131 12.434 ( -2.674 -0.652 1.263) 3.028 12.450 ( -4.850 -4.328 0.087) 6.501 12.503 ( -1.568 -1.875 5.776) 6.272 12.625 ( -5.929 -3.282 4.430) 8.096 12.670 ( -2.276 -3.107 9.633) 10.375 12.727 ( -6.770 -0.314 8.086) 10.550 12.873 ( 0.206 -5.332 -1.212) 5.472 12.947 ( -1.888 2.464 1.484) 3.441 12.952 ( -4.867 -4.219 2.143) 6.788 13.014 ( 0.027 -10.395 -3.059) 10.835 13.125 ( -9.320 -3.281 -1.901) 10.062 13.268 ( 1.810 -0.184 3.072) 3.571 13.357 ( -3.451 -1.685 1.542) 4.138 13.458 ( -1.308 -0.988 0.193) 1.650 13.507 ( -2.323 -3.166 -0.398) 3.947 13.890 ( 6.298 7.182 4.969) 10.768 14.022 ( -0.546 0.962 -3.421) 3.595 14.048 ( 3.311 1.107 -9.775) 10.380 14.144 ( -1.503 -0.850 -2.797) 3.287 14.235 ( 3.741 3.740 -4.863) 7.186 14.426 ( 5.891 1.759 1.958) 6.452 14.509 ( -0.341 5.720 -3.462) 6.695 14.559 ( 4.668 2.034 -8.381) 9.807 14.742 ( 1.655 0.979 0.077) 1.924 14.808 ( -0.671 -1.437 -1.991) 2.545 14.900 ( -1.421 -1.006 1.081) 2.050 14.955 ( 1.947 0.449 2.944) 3.558 14.999 ( -1.568 -0.442 4.251) 4.553 15.013 ( -3.217 1.674 1.441) 3.902 15.090 ( -0.580 -1.762 0.739) 1.997 15.117 ( -2.067 -4.846 -0.661) 5.310 15.275 ( 4.497 4.584 1.387) 6.570 15.299 ( 3.119 4.790 -0.535) 5.741 15.413 ( 3.082 0.471 -5.689) 6.488 15.584 ( 0.063 1.350 8.609) 8.715 15.649 ( -3.552 -2.789 1.529) 4.768 15.709 ( -4.779 -5.901 -0.945) 7.652 15.829 ( -2.321 -0.846 3.437) 4.233 15.938 ( -5.826 -7.099 -0.037) 9.184 16.305 ( 7.166 7.586 -4.061) 11.198 16.439 ( 5.418 3.680 -7.582) 10.019 16.607 ( -1.318 1.966 3.316) 4.074 16.706 ( -0.103 -1.960 -2.713) 3.349 17.067 ( 8.022 7.338 -3.366) 11.381 17.178 ( 4.029 3.371 -0.739) 5.305 17.192 ( 2.393 5.444 -8.752) 10.581 17.442 ( 9.064 2.422 -10.723) 14.248 17.495 ( 1.137 6.043 -12.666) 14.080 17.696 ( -0.552 -0.478 1.104) 1.323 18.171 ( -7.857 -8.176 12.492) 16.871 18.208 ( -10.202 -9.819 10.823) 17.822 18.520 ( 0.797 0.776 -0.031) 1.113 18.846 ( 1.125 0.062 8.801) 8.873 18.889 ( -0.817 0.338 9.096) 9.139 19.071 ( -6.553 -6.689 -4.943) 10.589 ======================= Grid point 64 (10/24) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( 27.547 27.547 27.547) 47.713 2.641 ( 27.547 27.547 27.547) 47.713 4.239 ( 38.463 38.463 38.463) 66.619 4.874 ( -16.143 -16.143 -16.143) 27.961 4.874 ( -16.143 -16.143 -16.143) 27.961 4.956 ( -10.008 -10.008 -10.008) 17.334 5.090 ( -17.059 -17.059 -17.059) 29.547 5.090 ( -17.059 -17.059 -17.059) 29.547 5.304 ( -13.954 -13.954 -13.954) 24.169 6.096 ( -3.470 -3.470 -3.470) 6.010 6.096 ( -3.470 -3.470 -3.470) 6.010 6.288 ( -2.199 -2.199 -2.199) 3.808 6.345 ( -4.856 -4.856 -4.856) 8.411 6.345 ( -4.856 -4.856 -4.856) 8.411 6.456 ( -3.741 -3.741 -3.741) 6.480 6.657 ( -5.542 -5.542 -5.542) 9.599 6.657 ( -5.542 -5.542 -5.542) 9.599 6.707 ( 11.725 11.725 11.725) 20.309 6.855 ( 6.089 6.089 6.089) 10.546 7.015 ( 5.074 5.074 5.074) 8.789 7.129 ( 2.353 2.353 2.353) 4.076 7.129 ( 2.353 2.353 2.353) 4.076 7.391 ( 4.355 4.355 4.355) 7.542 7.391 ( 4.355 4.355 4.355) 7.542 7.566 ( 4.635 4.635 4.635) 8.027 7.566 ( 4.635 4.635 4.635) 8.027 7.614 ( 4.740 4.740 4.740) 8.209 7.762 ( 0.622 0.622 0.622) 1.078 7.762 ( 0.622 0.622 0.622) 1.078 7.935 ( 4.581 4.581 4.581) 7.935 8.019 ( 2.930 2.930 2.930) 5.075 8.019 ( 2.930 2.930 2.930) 5.075 8.177 ( 2.119 2.119 2.119) 3.670 8.257 ( -5.715 -5.715 -5.715) 9.899 8.351 ( 6.237 6.237 6.237) 10.803 8.351 ( 6.237 6.237 6.237) 10.803 8.637 ( -3.420 -3.420 -3.420) 5.923 8.637 ( -3.420 -3.420 -3.420) 5.923 8.837 ( -9.679 -9.679 -9.679) 16.765 9.143 ( 2.888 2.888 2.888) 5.003 9.143 ( 2.888 2.888 2.888) 5.003 9.391 ( -3.566 -3.566 -3.566) 6.176 9.478 ( 7.264 7.264 7.264) 12.582 9.478 ( 7.264 7.264 7.264) 12.582 9.711 ( -5.662 -5.662 -5.662) 9.807 9.827 ( -11.788 -11.788 -11.788) 20.418 10.145 ( -2.495 -2.495 -2.495) 4.321 10.145 ( -2.495 -2.495 -2.495) 4.321 10.395 ( 2.493 2.493 2.493) 4.318 10.551 ( -0.460 -0.460 -0.460) 0.796 10.551 ( -0.460 -0.460 -0.460) 0.796 10.748 ( -1.601 -1.601 -1.601) 2.773 10.748 ( -1.601 -1.601 -1.601) 2.773 11.012 ( 4.763 4.763 4.763) 8.249 11.076 ( -0.790 -0.790 -0.790) 1.369 11.076 ( -0.790 -0.790 -0.790) 1.369 11.253 ( 1.132 1.132 1.132) 1.960 11.416 ( 7.398 7.398 7.398) 12.813 11.547 ( 1.790 1.790 1.790) 3.101 11.547 ( 1.790 1.790 1.790) 3.101 11.892 ( 6.842 6.842 6.842) 11.850 11.968 ( 3.381 3.381 3.381) 5.856 11.968 ( 3.381 3.381 3.381) 5.856 12.291 ( 0.385 0.385 0.385) 0.667 12.291 ( 0.385 0.385 0.385) 0.667 12.346 ( 4.102 4.102 4.102) 7.104 12.399 ( 0.170 0.170 0.170) 0.294 12.565 ( 1.701 1.701 1.701) 2.946 12.565 ( 1.701 1.701 1.701) 2.946 12.590 ( -4.417 -4.417 -4.417) 7.650 12.736 ( 4.522 4.522 4.522) 7.832 12.736 ( 4.522 4.522 4.522) 7.832 13.040 ( -8.167 -8.167 -8.167) 14.146 13.040 ( -8.167 -8.167 -8.167) 14.146 13.087 ( -4.428 -4.428 -4.428) 7.670 13.267 ( -7.311 -7.311 -7.311) 12.662 13.299 ( -1.260 -1.260 -1.260) 2.183 13.299 ( -1.260 -1.260 -1.260) 2.183 13.535 ( -4.403 -4.403 -4.403) 7.626 13.535 ( -4.403 -4.403 -4.403) 7.626 13.712 ( 5.986 5.986 5.986) 10.368 14.045 ( 0.476 0.476 0.476) 0.825 14.227 ( -2.349 -2.349 -2.349) 4.069 14.227 ( -2.349 -2.349 -2.349) 4.069 14.375 ( -0.824 -0.824 -0.824) 1.427 14.375 ( -0.824 -0.824 -0.824) 1.427 14.533 ( 0.406 0.406 0.406) 0.704 14.735 ( 0.161 0.161 0.161) 0.279 14.763 ( 2.457 2.457 2.457) 4.256 14.763 ( 2.457 2.457 2.457) 4.256 14.874 ( 0.205 0.205 0.205) 0.355 14.922 ( 0.644 0.644 0.644) 1.115 14.922 ( 0.644 0.644 0.644) 1.115 15.012 ( -2.776 -2.776 -2.776) 4.809 15.083 ( -0.150 -0.150 -0.150) 0.260 15.083 ( -0.150 -0.150 -0.150) 0.260 15.244 ( 1.265 1.265 1.265) 2.190 15.291 ( 4.360 4.360 4.360) 7.551 15.291 ( 4.360 4.360 4.360) 7.551 15.520 ( 0.840 0.840 0.840) 1.455 15.520 ( 0.840 0.840 0.840) 1.455 15.869 ( -5.440 -5.440 -5.440) 9.423 15.888 ( -0.841 -0.841 -0.841) 1.456 15.888 ( -0.841 -0.841 -0.841) 1.456 16.258 ( 4.106 4.106 4.106) 7.111 16.627 ( -4.732 -4.732 -4.732) 8.196 16.627 ( -4.732 -4.732 -4.732) 8.196 16.771 ( -0.344 -0.344 -0.344) 0.596 17.184 ( 0.420 0.420 0.420) 0.727 17.188 ( 4.462 4.462 4.462) 7.729 17.188 ( 4.462 4.462 4.462) 7.729 17.595 ( -3.428 -3.428 -3.428) 5.938 17.763 ( -2.030 -2.030 -2.030) 3.517 17.763 ( -2.030 -2.030 -2.030) 3.517 17.975 ( -1.571 -1.571 -1.571) 2.722 17.975 ( -1.571 -1.571 -1.571) 2.722 18.597 ( 4.240 4.240 4.240) 7.344 18.597 ( 4.240 4.240 4.240) 7.344 18.627 ( 4.196 4.196 4.196) 7.268 19.204 ( -4.321 -4.321 -4.321) 7.484 ======================= Grid point 65 (11/24) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.442 ( 14.225 27.950 27.484) 41.700 3.461 ( 16.075 28.232 28.546) 43.247 4.215 ( 2.668 -26.121 -22.351) 34.481 4.261 ( 6.681 -23.462 -27.235) 36.562 4.588 ( -17.454 -15.299 4.408) 23.625 4.611 ( -15.490 3.513 -18.923) 24.706 4.861 ( -34.685 -8.256 2.381) 35.733 4.895 ( -32.649 -1.221 -8.955) 33.877 5.761 ( 32.199 36.949 36.817) 61.299 5.979 ( 8.587 -1.033 0.277) 8.653 6.070 ( 7.335 -5.075 -4.368) 9.932 6.160 ( 0.643 2.513 -0.136) 2.598 6.258 ( -0.857 -3.504 -2.670) 4.488 6.311 ( -3.294 2.940 1.811) 4.772 6.338 ( -5.761 -4.322 -4.076) 8.275 6.535 ( -7.079 -3.449 -3.655) 8.681 6.561 ( -11.228 -1.650 -0.167) 11.350 6.796 ( 22.071 -14.072 -15.124) 30.231 7.003 ( 19.014 6.553 8.977) 22.024 7.107 ( 19.513 6.504 -2.036) 20.669 7.139 ( 7.408 -0.080 1.926) 7.655 7.261 ( 7.628 -5.298 3.830) 10.046 7.378 ( 16.740 1.333 -1.026) 16.824 7.486 ( -1.586 -4.817 -6.711) 8.412 7.596 ( 2.777 5.698 6.349) 8.972 7.700 ( -4.059 5.672 -4.449) 8.273 7.728 ( 3.336 -1.094 6.172) 7.101 7.774 ( 3.909 2.957 -4.373) 6.569 7.805 ( -4.764 1.617 7.044) 8.656 7.918 ( 2.479 -3.468 3.208) 5.335 7.986 ( -0.711 -7.559 -8.156) 11.142 8.019 ( -8.114 -5.598 -5.198) 11.144 8.185 ( -10.104 7.140 -1.495) 12.462 8.206 ( -11.952 -4.250 7.642) 14.809 8.230 ( -10.873 -4.337 0.132) 11.707 8.325 ( -12.693 0.364 -12.144) 17.570 8.691 ( 3.712 12.777 0.420) 13.312 8.748 ( -0.534 -7.943 11.674) 14.130 8.877 ( -2.531 12.238 11.388) 16.907 9.137 ( 12.984 6.356 -8.004) 16.524 9.247 ( 2.157 -4.791 -1.214) 5.392 9.376 ( -1.087 -5.402 15.892) 16.820 9.423 ( -5.497 -9.310 -12.644) 16.636 9.536 ( 0.939 3.117 -11.402) 11.857 9.650 ( -0.243 6.299 1.591) 6.501 9.770 ( -1.768 -2.502 4.776) 5.674 10.015 ( -2.086 0.534 2.208) 3.084 10.138 ( -10.203 -3.260 -2.826) 11.077 10.531 ( 6.455 -0.917 4.521) 7.934 10.573 ( 5.998 4.476 0.780) 7.525 10.585 ( 0.094 6.136 2.439) 6.604 10.677 ( -1.016 -3.403 -2.214) 4.186 10.710 ( -1.668 3.028 0.430) 3.484 10.941 ( -1.309 -7.266 -9.066) 11.692 11.069 ( -4.272 -0.016 3.681) 5.640 11.115 ( -8.530 -0.331 -0.285) 8.542 11.348 ( 10.151 4.047 6.229) 12.578 11.465 ( 11.518 -1.115 -3.205) 12.007 11.604 ( 2.387 5.519 1.607) 6.224 11.656 ( -3.223 -0.269 3.736) 4.942 12.004 ( 11.086 -1.178 10.127) 15.061 12.086 ( 4.921 9.611 -4.455) 11.680 12.138 ( 0.301 4.930 4.093) 6.414 12.272 ( 3.111 0.359 0.885) 3.254 12.321 ( 1.775 -3.547 -5.403) 6.703 12.374 ( -1.393 -1.116 -0.307) 1.811 12.450 ( -1.689 -1.050 2.320) 3.056 12.481 ( -8.209 3.006 -0.144) 8.744 12.531 ( -0.878 -9.669 -4.181) 10.571 12.565 ( -2.948 -1.975 -2.853) 4.553 12.649 ( -0.296 -0.908 2.805) 2.963 12.782 ( -8.018 -3.752 -9.403) 12.914 12.902 ( 1.492 3.805 3.283) 5.242 12.940 ( -3.127 0.215 2.804) 4.205 13.014 ( -7.570 1.497 -2.263) 8.041 13.105 ( -6.584 -6.384 -3.191) 9.710 13.272 ( 0.781 1.776 -1.558) 2.488 13.294 ( 0.799 -2.213 0.697) 2.454 13.464 ( -4.631 -0.527 0.288) 4.670 13.481 ( -5.554 -0.489 -1.487) 5.771 13.900 ( 5.726 5.914 6.234) 10.326 14.027 ( 2.115 -2.070 -2.449) 3.841 14.142 ( -2.667 -2.079 -1.872) 3.865 14.155 ( -3.193 -2.356 -2.084) 4.482 14.364 ( 5.672 -1.942 3.332) 6.859 14.384 ( 5.203 3.146 -3.652) 7.092 14.557 ( -0.789 1.094 3.219) 3.490 14.657 ( 0.344 -3.232 -4.899) 5.879 14.806 ( 6.012 -2.809 4.542) 8.041 14.838 ( 5.088 4.891 -5.203) 8.768 14.859 ( 0.610 1.410 0.754) 1.711 14.930 ( -1.698 -3.863 -1.198) 4.387 14.942 ( -0.337 0.130 3.284) 3.304 14.974 ( -1.291 0.015 -0.189) 1.305 15.077 ( -4.381 1.924 0.968) 4.882 15.103 ( -5.259 0.634 -0.136) 5.298 15.299 ( 5.815 2.416 2.302) 6.704 15.341 ( 7.252 -0.681 0.740) 7.321 15.461 ( -0.200 6.473 2.886) 7.090 15.534 ( 2.416 0.125 2.521) 3.494 15.593 ( -3.201 1.590 2.398) 4.304 15.672 ( -6.293 -5.700 -6.646) 10.782 15.814 ( -3.537 -1.593 -0.349) 3.895 15.871 ( -8.249 -2.227 -3.326) 9.169 16.410 ( 9.267 4.333 5.058) 11.412 16.514 ( 3.911 -1.402 -5.020) 6.516 16.589 ( -0.827 0.750 4.892) 5.018 16.716 ( 0.843 -3.159 -4.382) 5.468 17.158 ( 9.050 0.136 -1.911) 9.251 17.176 ( 11.959 -2.915 -0.421) 12.316 17.405 ( -3.101 6.725 6.559) 9.892 17.535 ( -5.677 -1.501 -2.143) 6.251 17.658 ( 2.032 -2.125 -2.024) 3.570 17.688 ( 0.883 -3.325 -3.162) 4.673 17.967 ( -8.975 0.164 1.738) 9.143 17.983 ( -9.162 0.801 -0.631) 9.219 18.644 ( 6.858 -1.307 3.037) 7.614 18.648 ( 7.261 2.797 -1.705) 7.966 18.851 ( -5.899 7.862 8.054) 12.708 19.055 ( -5.684 -6.106 -6.149) 10.363 ======================= Grid point 69 (12/24) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 53.610 0.000 0.000) 53.610 1.599 ( 54.145 0.000 0.000) 54.145 2.520 ( 85.856 0.000 0.000) 85.856 5.527 ( -19.887 -0.000 -0.000) 19.887 5.543 ( -22.161 -0.000 -0.000) 22.161 5.686 ( -15.862 -0.000 -0.000) 15.862 5.775 ( -22.524 -0.000 -0.000) 22.524 5.824 ( -17.449 -0.000 -0.000) 17.449 5.955 ( -15.400 -0.000 -0.000) 15.400 5.977 ( -19.090 -0.000 -0.000) 19.090 6.068 ( -11.343 -0.000 -0.000) 11.343 6.306 ( -5.712 -0.000 -0.000) 5.712 6.406 ( -7.194 -0.000 -0.000) 7.194 6.507 ( -9.568 -0.000 -0.000) 9.568 6.603 ( -18.864 -0.000 -0.000) 18.864 6.645 ( -1.537 -0.000 -0.000) 1.537 6.672 ( -13.431 -0.000 -0.000) 13.431 6.821 ( -3.310 -0.000 -0.000) 3.310 6.857 ( 6.139 0.000 0.000) 6.139 6.965 ( 5.546 0.000 0.000) 5.546 7.068 ( 2.066 0.000 0.000) 2.066 7.073 ( -7.032 -0.000 -0.000) 7.032 7.113 ( 9.300 0.000 0.000) 9.300 7.229 ( -1.337 -0.000 -0.000) 1.337 7.230 ( 0.000 0.000 0.000) 0.000 7.251 ( -3.325 -0.000 -0.000) 3.325 7.490 ( -1.440 -0.000 -0.000) 1.440 7.556 ( 11.560 0.000 0.000) 11.560 7.630 ( 5.252 0.000 0.000) 5.252 7.727 ( 14.154 0.000 0.000) 14.154 7.843 ( 2.164 0.000 0.000) 2.164 8.022 ( 16.659 0.000 0.000) 16.659 8.045 ( 7.143 0.000 0.000) 7.143 8.077 ( 19.255 0.000 0.000) 19.255 8.117 ( 21.533 0.000 0.000) 21.533 8.430 ( 5.020 0.000 0.000) 5.020 8.521 ( 14.715 0.000 0.000) 14.715 8.540 ( 11.373 0.000 0.000) 11.373 8.623 ( 9.064 0.000 0.000) 9.064 9.007 ( 19.408 0.000 0.000) 19.408 9.298 ( -0.029 -0.000 -0.000) 0.029 9.560 ( -23.963 -0.000 -0.000) 23.963 9.579 ( -22.455 -0.000 -0.000) 22.455 9.718 ( -7.585 -0.000 -0.000) 7.585 9.935 ( -19.801 -0.000 -0.000) 19.801 10.137 ( -1.092 -0.000 -0.000) 1.092 10.205 ( -2.545 -0.000 -0.000) 2.545 10.347 ( -13.194 -0.000 -0.000) 13.194 10.504 ( 6.452 0.000 0.000) 6.452 10.507 ( -2.388 -0.000 -0.000) 2.388 10.555 ( 1.105 0.000 0.000) 1.105 10.662 ( -0.093 -0.000 -0.000) 0.093 10.696 ( -3.573 -0.000 -0.000) 3.573 10.954 ( 5.562 0.000 0.000) 5.562 11.004 ( 3.747 0.000 0.000) 3.747 11.006 ( 1.819 0.000 0.000) 1.819 11.193 ( -3.290 -0.000 -0.000) 3.290 11.296 ( 3.453 0.000 0.000) 3.453 11.426 ( 8.656 0.000 0.000) 8.656 11.452 ( 8.226 0.000 0.000) 8.226 11.576 ( 2.997 0.000 0.000) 2.997 12.019 ( 14.453 0.000 0.000) 14.453 12.061 ( 8.455 0.000 0.000) 8.455 12.080 ( 10.887 0.000 0.000) 10.887 12.317 ( 2.975 0.000 0.000) 2.975 12.319 ( 7.113 0.000 0.000) 7.113 12.364 ( 8.486 0.000 0.000) 8.486 12.392 ( 3.921 0.000 0.000) 3.921 12.420 ( 7.754 0.000 0.000) 7.754 12.550 ( 5.396 0.000 0.000) 5.396 12.582 ( 4.482 0.000 0.000) 4.482 12.597 ( 8.772 0.000 0.000) 8.772 13.101 ( -24.881 -0.000 -0.000) 24.881 13.223 ( -8.388 -0.000 -0.000) 8.388 13.287 ( -1.069 -0.000 -0.000) 1.069 13.313 ( -3.649 -0.000 -0.000) 3.649 13.329 ( 1.147 0.000 0.000) 1.147 13.357 ( 0.032 0.000 0.000) 0.032 13.712 ( -13.137 -0.000 -0.000) 13.137 13.974 ( 8.966 0.000 0.000) 8.966 14.054 ( -11.201 -0.000 -0.000) 11.201 14.081 ( -6.715 -0.000 -0.000) 6.715 14.093 ( -11.106 -0.000 -0.000) 11.106 14.109 ( -5.351 -0.000 -0.000) 5.351 14.439 ( -7.831 -0.000 -0.000) 7.831 14.528 ( -11.278 -0.000 -0.000) 11.278 14.550 ( 0.334 0.000 0.000) 0.334 14.574 ( -1.581 -0.000 -0.000) 1.581 14.722 ( 2.107 0.000 0.000) 2.107 14.732 ( -3.832 -0.000 -0.000) 3.832 14.740 ( 3.627 0.000 0.000) 3.627 14.928 ( 2.444 0.000 0.000) 2.444 14.929 ( 4.980 0.000 0.000) 4.980 14.992 ( 7.363 0.000 0.000) 7.363 15.055 ( 7.682 0.000 0.000) 7.682 15.127 ( 2.806 0.000 0.000) 2.806 15.177 ( 7.954 0.000 0.000) 7.954 15.186 ( 10.773 0.000 0.000) 10.773 15.223 ( -9.335 -0.000 -0.000) 9.335 15.422 ( -6.637 -0.000 -0.000) 6.637 15.663 ( 2.872 0.000 0.000) 2.872 15.791 ( -2.576 -0.000 -0.000) 2.576 15.896 ( 2.420 0.000 0.000) 2.420 15.958 ( 5.084 0.000 0.000) 5.084 16.291 ( -6.874 -0.000 -0.000) 6.874 16.741 ( -6.207 -0.000 -0.000) 6.207 16.742 ( -4.365 -0.000 -0.000) 4.365 16.885 ( -10.693 -0.000 -0.000) 10.693 17.033 ( -3.069 -0.000 -0.000) 3.069 17.063 ( 10.794 0.000 0.000) 10.794 17.112 ( 0.116 0.000 0.000) 0.116 17.645 ( -15.675 -0.000 -0.000) 15.675 17.764 ( -12.566 -0.000 -0.000) 12.566 17.797 ( -11.232 -0.000 -0.000) 11.232 18.040 ( 5.532 0.000 0.000) 5.532 18.218 ( 13.016 0.000 0.000) 13.016 18.418 ( 10.197 0.000 0.000) 10.197 18.421 ( 11.243 0.000 0.000) 11.243 18.474 ( 11.975 0.000 0.000) 11.975 19.367 ( -1.067 -0.000 -0.000) 1.067 ======================= Grid point 72 (13/24) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.950 ( 8.659 8.659 -8.659) 14.997 4.025 ( 1.602 -2.095 -16.390) 16.601 4.025 ( 8.996 12.693 5.792) 16.601 4.189 ( -7.989 -13.042 -12.225) 19.579 4.189 ( 2.118 7.171 18.095) 19.579 4.196 ( -3.320 -3.320 3.320) 5.751 4.585 ( -18.810 -20.492 12.084) 30.328 4.585 ( -15.447 -13.765 22.174) 30.328 6.036 ( 4.733 4.733 -4.733) 8.198 6.117 ( 1.186 1.186 -1.186) 2.054 6.183 ( 0.425 -0.667 -4.794) 4.859 6.183 ( 2.610 3.702 1.759) 4.859 6.238 ( -0.895 -1.753 -2.539) 3.212 6.238 ( 0.822 1.680 2.611) 3.212 6.434 ( -5.062 -5.306 4.084) 8.394 6.434 ( -4.573 -4.329 5.551) 8.394 6.879 ( 5.255 0.452 -24.468) 25.030 6.879 ( 14.862 19.665 4.351) 25.030 6.915 ( 13.571 13.571 -13.571) 23.505 7.235 ( 5.333 5.333 -5.333) 9.237 7.321 ( 0.739 -2.428 -13.405) 13.643 7.321 ( 7.072 10.239 5.594) 13.643 7.332 ( -2.803 -2.803 2.803) 4.855 7.569 ( 10.369 10.369 -10.369) 17.960 7.584 ( 7.353 5.348 -15.377) 17.864 7.584 ( 11.365 13.371 -3.342) 17.864 7.739 ( -18.349 -18.349 18.349) 31.782 7.811 ( 0.239 -0.713 -4.049) 4.119 7.811 ( 2.144 3.097 1.666) 4.119 7.910 ( -2.091 -3.425 -3.248) 5.162 7.910 ( 0.578 1.913 4.760) 5.162 7.996 ( 0.614 0.614 -0.614) 1.064 8.027 ( -5.721 -7.276 -0.503) 9.269 8.027 ( -2.609 -1.053 8.832) 9.269 8.107 ( -12.306 -12.306 12.306) 21.315 8.234 ( -10.356 -10.356 10.356) 17.936 8.802 ( -0.304 -0.304 0.304) 0.526 8.967 ( -0.772 -0.773 0.772) 1.338 8.974 ( -2.023 -4.962 -9.737) 11.114 8.974 ( 3.857 6.797 7.902) 11.114 9.310 ( 2.081 2.081 -2.081) 3.604 9.338 ( 3.146 1.819 -8.452) 9.200 9.338 ( 5.799 7.125 -0.493) 9.200 9.526 ( -8.615 -8.615 8.615) 14.921 9.775 ( 0.099 -1.581 -6.819) 7.001 9.775 ( 3.459 5.139 3.262) 7.001 9.976 ( -5.830 -7.059 0.915) 9.200 9.976 ( -3.372 -2.144 8.287) 9.200 10.612 ( 0.589 -0.183 -3.674) 3.725 10.612 ( 2.131 2.903 0.954) 3.725 10.674 ( -2.037 -2.864 -1.273) 3.738 10.674 ( -0.382 0.446 3.692) 3.738 10.785 ( 4.456 4.456 -4.456) 7.717 10.877 ( -3.222 -5.232 -4.816) 7.807 10.877 ( 0.797 2.806 7.241) 7.807 11.082 ( -7.912 -7.912 7.912) 13.703 11.518 ( 5.722 5.722 -5.722) 9.910 11.554 ( 2.593 1.672 -6.277) 6.994 11.554 ( 4.435 5.356 -0.751) 6.994 11.691 ( -2.511 -2.511 2.511) 4.349 12.149 ( 6.324 4.609 -13.180) 15.328 12.149 ( 9.752 11.466 -2.895) 15.328 12.156 ( 0.867 0.867 -0.867) 1.502 12.210 ( -0.479 -0.479 0.479) 0.829 12.370 ( -0.829 -1.494 -1.834) 2.506 12.370 ( 0.502 1.168 2.160) 2.506 12.450 ( -0.023 -0.023 0.023) 0.039 12.471 ( -4.011 -5.705 -2.764) 7.502 12.471 ( -0.624 1.070 7.399) 7.502 12.530 ( -5.202 -5.202 5.202) 9.009 12.615 ( -7.747 -8.622 4.247) 12.344 12.615 ( -5.997 -5.122 9.496) 12.344 12.911 ( 0.303 0.303 -0.303) 0.526 12.967 ( -0.698 -1.322 -1.802) 2.341 12.967 ( 0.552 1.177 1.947) 2.341 12.998 ( -2.354 -2.354 2.354) 4.077 13.313 ( 0.391 -0.115 -2.414) 2.448 13.313 ( 1.402 1.908 0.621) 2.448 13.409 ( -2.946 -3.310 1.492) 4.676 13.409 ( -2.219 -1.856 3.673) 4.676 14.026 ( 0.861 0.328 -2.992) 3.131 14.026 ( 1.926 2.459 0.205) 3.131 14.070 ( 0.239 0.239 -0.239) 0.413 14.108 ( -1.458 -1.458 1.458) 2.525 14.392 ( 6.101 6.101 -6.101) 10.567 14.496 ( 0.887 0.887 -0.887) 1.536 14.566 ( -1.849 -2.511 -0.803) 3.220 14.566 ( -0.523 0.140 3.174) 3.220 14.844 ( 4.118 3.662 -5.940) 8.103 14.844 ( 5.029 5.485 -3.206) 8.103 14.895 ( 0.798 0.798 -0.798) 1.382 14.951 ( -2.212 -2.212 2.212) 3.831 14.983 ( -1.869 -2.605 -1.075) 3.382 14.983 ( -0.397 0.339 3.342) 3.382 15.028 ( -2.519 -2.815 1.335) 4.006 15.028 ( -1.927 -1.631 3.111) 4.006 15.375 ( 2.962 2.962 -2.962) 5.131 15.440 ( 0.304 -1.251 -6.525) 6.651 15.440 ( 3.415 4.970 2.806) 6.651 15.537 ( -3.698 -3.698 3.698) 6.405 15.613 ( -0.083 -0.569 -1.862) 1.948 15.613 ( 0.890 1.376 1.055) 1.948 15.752 ( -4.610 -5.094 2.677) 7.373 15.752 ( -3.643 -3.160 5.577) 7.373 16.495 ( 5.807 5.807 -5.807) 10.059 16.585 ( 3.376 3.376 -3.376) 5.847 16.642 ( -2.237 -3.435 -2.557) 4.832 16.642 ( 0.160 1.359 4.634) 4.832 17.279 ( 3.566 3.566 -3.566) 6.177 17.290 ( 2.955 1.240 -9.819) 10.329 17.290 ( 6.387 8.103 0.476) 10.329 17.544 ( -8.386 -8.386 8.386) 14.525 17.635 ( 6.222 5.863 -7.660) 11.479 17.635 ( 6.941 7.301 -5.504) 11.479 17.920 ( -9.083 -9.323 8.120) 15.341 17.920 ( -8.601 -8.361 9.564) 15.341 18.650 ( 6.979 6.979 -6.979) 12.088 18.850 ( -1.929 -1.929 1.929) 3.341 18.872 ( -4.485 -5.981 -1.496) 7.624 18.872 ( -1.495 0.001 7.476) 7.624 ======================= Grid point 77 (14/24) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( 47.414 -17.482 0.000) 50.534 2.473 ( 48.581 -15.520 0.000) 51.000 3.900 ( 75.702 -23.063 0.000) 79.137 5.023 ( -20.320 26.241 -0.000) 33.189 5.047 ( -22.815 19.030 -0.000) 29.710 5.330 ( -16.701 17.097 -0.000) 23.900 5.345 ( -13.478 16.695 -0.000) 21.456 5.622 ( -16.044 -7.585 -0.000) 17.746 5.699 ( -16.272 -6.938 -0.000) 17.689 5.836 ( -13.428 -6.519 -0.000) 14.927 6.088 ( -6.894 -9.174 0.000) 11.475 6.197 ( -5.261 -3.112 -0.000) 6.112 6.251 ( -7.113 9.760 -0.000) 12.077 6.282 ( -8.376 12.548 -0.000) 15.086 6.429 ( -11.316 -4.143 -0.000) 12.051 6.455 ( -6.974 0.137 -0.000) 6.976 6.542 ( -9.297 -0.002 -0.000) 9.297 6.793 ( -2.302 9.075 -0.000) 9.362 6.832 ( -4.664 -3.868 -0.000) 6.060 6.917 ( -15.741 1.729 -0.000) 15.836 6.956 ( -2.490 -1.512 -0.000) 2.913 7.093 ( 3.073 -5.362 0.000) 6.180 7.161 ( 4.299 5.871 -0.000) 7.276 7.273 ( 7.151 -5.760 0.000) 9.182 7.418 ( -1.721 0.354 -0.000) 1.757 7.458 ( -0.218 -22.267 0.000) 22.268 7.471 ( 0.735 -7.949 0.000) 7.983 7.668 ( 9.635 5.403 0.000) 11.047 7.689 ( 2.162 -2.660 0.000) 3.428 7.889 ( -5.794 -10.280 0.000) 11.801 7.920 ( 6.087 -0.716 0.000) 6.129 8.082 ( 11.131 10.158 0.000) 15.069 8.176 ( 9.320 -1.301 0.000) 9.410 8.231 ( -3.462 -0.402 -0.000) 3.485 8.403 ( 12.318 -2.839 0.000) 12.641 8.656 ( 10.176 2.277 0.000) 10.428 8.675 ( 7.669 -1.175 0.000) 7.758 8.819 ( 3.425 -10.006 0.000) 10.576 8.833 ( 18.656 -7.455 0.000) 20.090 9.022 ( 3.494 22.573 -0.000) 22.842 9.199 ( -5.156 -8.735 0.000) 10.143 9.282 ( -13.823 -0.746 -0.000) 13.843 9.322 ( 4.501 5.201 -0.000) 6.878 9.626 ( -20.271 0.995 -0.000) 20.296 9.833 ( 8.922 -5.417 0.000) 10.438 10.062 ( -17.206 7.169 -0.000) 18.640 10.091 ( -5.241 6.644 -0.000) 8.462 10.254 ( 7.725 -3.242 0.000) 8.377 10.518 ( 7.982 -0.144 0.000) 7.983 10.520 ( 4.048 8.539 -0.000) 9.450 10.615 ( -3.330 -16.301 0.000) 16.638 10.640 ( 0.880 1.555 -0.000) 1.787 10.706 ( -2.880 -5.577 0.000) 6.277 10.973 ( 6.766 8.515 -0.000) 10.876 11.001 ( -2.425 -5.944 0.000) 6.419 11.101 ( 0.637 4.548 -0.000) 4.592 11.154 ( 0.718 -2.061 0.000) 2.182 11.419 ( 4.455 -5.247 0.000) 6.883 11.431 ( 1.390 12.037 -0.000) 12.117 11.560 ( 5.890 -3.269 0.000) 6.736 11.691 ( 5.525 -5.313 0.000) 7.665 12.142 ( 5.845 0.520 0.000) 5.868 12.159 ( 2.812 1.022 0.000) 2.991 12.274 ( 10.426 -1.390 0.000) 10.518 12.302 ( 8.695 7.455 0.000) 11.454 12.437 ( 1.325 0.794 0.000) 1.544 12.489 ( 5.472 0.001 0.000) 5.472 12.549 ( 5.732 1.548 0.000) 5.938 12.590 ( 11.539 -10.478 0.000) 15.586 12.641 ( 10.708 1.600 0.000) 10.827 12.641 ( -1.610 -0.744 -0.000) 1.774 12.681 ( -15.354 0.769 -0.000) 15.373 12.770 ( 7.020 -2.746 0.000) 7.539 13.106 ( -3.615 0.162 -0.000) 3.618 13.234 ( -5.885 1.419 -0.000) 6.054 13.281 ( 1.194 1.058 0.000) 1.596 13.397 ( 2.218 -4.319 0.000) 4.855 13.412 ( 3.662 -3.813 0.000) 5.287 13.589 ( -3.518 2.460 -0.000) 4.293 13.648 ( -11.447 18.540 -0.000) 21.789 13.874 ( -12.451 3.826 -0.000) 13.025 13.958 ( -8.975 0.754 -0.000) 9.006 14.092 ( 3.717 -1.826 0.000) 4.141 14.159 ( -7.043 -9.488 0.000) 11.816 14.293 ( -7.198 3.824 -0.000) 8.151 14.407 ( -7.634 -3.249 -0.000) 8.297 14.523 ( -4.089 -0.406 -0.000) 4.109 14.560 ( -1.009 3.992 -0.000) 4.117 14.693 ( -1.559 -2.934 0.000) 3.323 14.766 ( 3.269 -2.285 0.000) 3.988 14.847 ( 4.802 -1.843 0.000) 5.144 14.956 ( 0.171 0.440 -0.000) 0.472 14.970 ( 4.376 1.760 0.000) 4.717 15.048 ( -8.039 -1.543 -0.000) 8.186 15.093 ( 6.375 -0.249 0.000) 6.380 15.144 ( 4.231 -0.389 0.000) 4.249 15.163 ( -0.567 4.179 -0.000) 4.217 15.229 ( 2.171 1.451 0.000) 2.611 15.385 ( 11.681 -2.722 0.000) 11.994 15.407 ( -1.978 -5.682 0.000) 6.017 15.706 ( 4.742 1.307 0.000) 4.919 15.774 ( -0.078 -0.692 0.000) 0.696 15.894 ( -1.302 2.909 -0.000) 3.187 16.035 ( 3.404 -2.528 0.000) 4.240 16.163 ( -7.099 1.241 -0.000) 7.207 16.615 ( -8.882 3.324 -0.000) 9.484 16.716 ( -8.229 3.056 -0.000) 8.779 16.725 ( -2.856 -3.414 0.000) 4.452 16.930 ( -6.947 3.094 -0.000) 7.605 17.088 ( -0.485 2.344 -0.000) 2.394 17.170 ( -2.064 -5.027 0.000) 5.435 17.506 ( -13.165 -9.695 -0.000) 16.350 17.588 ( -13.037 -1.815 -0.000) 13.163 17.645 ( -8.587 -1.791 -0.000) 8.771 18.169 ( 11.208 0.786 0.000) 11.235 18.326 ( 13.677 9.834 0.000) 16.846 18.568 ( 9.636 1.326 0.000) 9.726 18.569 ( 11.454 2.844 0.000) 11.802 18.707 ( 11.620 -7.365 0.000) 13.758 19.311 ( -2.196 4.414 -0.000) 4.930 ======================= Grid point 78 (15/24) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 47.538 0.000 15.455) 49.987 2.487 ( 48.391 0.000 17.429) 51.434 3.901 ( 75.791 0.000 23.174) 79.255 4.992 ( -23.361 0.000 -23.923) 33.437 5.158 ( -21.288 0.000 -25.986) 33.592 5.237 ( -11.510 -0.000 -7.922) 13.973 5.302 ( -18.001 0.000 -18.246) 25.631 5.686 ( -18.059 -0.000 12.949) 22.222 5.793 ( -13.203 -0.000 5.292) 14.224 5.872 ( -12.192 -0.000 -1.660) 12.305 5.932 ( -9.602 -0.000 13.062) 16.211 6.148 ( -12.800 -0.000 -11.381) 17.128 6.202 ( -0.924 0.000 -8.674) 8.723 6.347 ( -8.000 -0.000 -2.249) 8.310 6.387 ( -8.433 -0.000 0.905) 8.482 6.532 ( -9.254 -0.000 5.374) 10.702 6.648 ( -7.427 0.000 -10.086) 12.526 6.686 ( 0.223 -0.000 7.122) 7.126 6.850 ( -14.355 -0.000 1.495) 14.433 6.914 ( -6.218 -0.000 -1.069) 6.309 6.965 ( -3.014 0.000 -10.995) 11.401 7.106 ( -1.259 -0.000 0.561) 1.378 7.141 ( -4.673 -0.000 11.090) 12.034 7.226 ( 8.248 0.000 -1.714) 8.424 7.385 ( 2.336 -0.000 10.128) 10.394 7.417 ( 13.104 0.000 5.721) 14.298 7.512 ( 0.905 -0.000 2.120) 2.305 7.686 ( 0.069 -0.000 6.939) 6.939 7.789 ( 4.924 -0.000 6.319) 8.011 7.847 ( -4.463 -0.000 6.860) 8.184 7.912 ( 7.902 0.000 -0.983) 7.963 8.080 ( 7.769 0.000 -3.590) 8.558 8.219 ( 1.843 -0.000 6.847) 7.090 8.395 ( 14.366 0.000 4.863) 15.167 8.486 ( 14.183 0.000 12.206) 18.712 8.505 ( -3.584 -0.000 -0.707) 3.653 8.599 ( 12.114 0.000 -9.408) 15.338 8.734 ( 8.143 0.000 0.689) 8.172 8.853 ( -10.605 0.000 -29.041) 30.917 8.885 ( 13.146 0.000 6.036) 14.465 9.117 ( 4.195 0.000 0.478) 4.222 9.370 ( -7.894 -0.000 3.083) 8.475 9.545 ( -9.251 -0.000 -3.344) 9.837 9.630 ( -10.925 -0.000 6.720) 12.826 9.805 ( 13.126 0.000 10.844) 17.026 10.038 ( -13.974 -0.000 -10.049) 17.212 10.109 ( -8.031 -0.000 -3.988) 8.967 10.269 ( 9.056 0.000 6.459) 11.124 10.439 ( -5.039 -0.000 -2.236) 5.513 10.520 ( 11.906 0.000 -4.880) 12.867 10.538 ( -8.497 -0.000 -7.107) 11.077 10.667 ( 2.361 0.000 -1.329) 2.709 10.740 ( -0.786 -0.000 10.990) 11.018 10.947 ( 1.903 0.000 1.226) 2.264 10.983 ( 1.244 0.000 -4.282) 4.459 11.096 ( 2.754 0.000 1.320) 3.054 11.284 ( 0.408 -0.000 7.110) 7.121 11.375 ( 4.234 0.000 0.985) 4.347 11.456 ( 5.869 0.000 -5.503) 8.045 11.631 ( 2.456 -0.000 4.890) 5.472 11.654 ( 6.651 0.000 4.250) 7.893 12.040 ( 2.441 0.000 -7.688) 8.066 12.152 ( 12.984 0.000 -9.565) 16.127 12.228 ( -0.259 -0.000 3.950) 3.959 12.371 ( 7.337 0.000 -6.184) 9.595 12.414 ( 6.887 0.000 -2.266) 7.250 12.440 ( -2.574 -0.000 -0.334) 2.596 12.569 ( 8.811 0.000 6.238) 10.795 12.606 ( 7.289 0.000 5.310) 9.018 12.625 ( -2.472 -0.000 -0.481) 2.518 12.681 ( 9.511 0.000 4.375) 10.469 12.729 ( 9.004 0.000 -0.095) 9.005 12.829 ( -4.754 -0.000 9.816) 10.906 13.072 ( -7.789 -0.000 -3.081) 8.376 13.237 ( -1.016 0.000 -7.329) 7.399 13.245 ( -3.846 -0.000 -1.840) 4.264 13.368 ( 2.344 0.000 -0.627) 2.427 13.398 ( 3.278 -0.000 5.444) 6.355 13.597 ( -6.682 -0.000 -2.774) 7.235 13.706 ( -4.240 0.000 -11.223) 11.998 13.852 ( -13.646 -0.000 -3.701) 14.139 13.980 ( -4.544 -0.000 -3.462) 5.712 14.122 ( -12.475 -0.000 10.322) 16.192 14.129 ( 3.258 -0.000 4.695) 5.714 14.327 ( -5.097 -0.000 -1.991) 5.472 14.346 ( -9.785 -0.000 -2.459) 10.089 14.535 ( -5.039 -0.000 1.261) 5.194 14.554 ( 0.725 0.000 -3.133) 3.215 14.658 ( -1.309 -0.000 0.689) 1.479 14.788 ( 6.238 0.000 -2.825) 6.848 14.825 ( -0.381 -0.000 5.882) 5.895 14.959 ( 2.584 0.000 0.006) 2.584 15.014 ( 4.883 0.000 3.064) 5.765 15.029 ( -5.215 -0.000 -0.187) 5.218 15.094 ( 5.375 0.000 0.231) 5.380 15.155 ( 1.553 0.000 -2.057) 2.578 15.202 ( 0.600 -0.000 1.762) 1.861 15.289 ( 2.941 -0.000 3.676) 4.708 15.302 ( -5.528 -0.000 -4.709) 7.262 15.368 ( 13.132 0.000 2.021) 13.286 15.684 ( 3.430 0.000 -1.928) 3.935 15.783 ( -0.253 -0.000 1.331) 1.355 15.959 ( 1.227 0.000 0.239) 1.250 16.018 ( 4.024 0.000 3.403) 5.271 16.145 ( -9.033 -0.000 -3.490) 9.683 16.629 ( -9.772 -0.000 -6.035) 11.485 16.689 ( -6.700 -0.000 3.497) 7.558 16.722 ( -4.493 -0.000 -1.173) 4.643 16.962 ( -3.769 -0.000 -0.630) 3.821 17.077 ( -2.703 -0.000 -2.481) 3.670 17.195 ( 0.109 -0.000 5.300) 5.301 17.441 ( -16.164 -0.000 4.014) 16.655 17.603 ( -10.831 -0.000 3.418) 11.358 17.669 ( -9.838 -0.000 4.338) 10.752 18.160 ( 11.478 0.000 -1.869) 11.629 18.348 ( 13.607 0.000 -8.333) 15.956 18.554 ( 10.006 0.000 -1.896) 10.184 18.558 ( 10.912 0.000 -2.621) 11.222 18.721 ( 11.662 0.000 7.304) 13.761 19.311 ( -2.219 0.000 -4.463) 4.984 ======================= Grid point 85 (16/24) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.377 ( 36.107 -20.717 0.000) 41.628 3.385 ( 41.094 -20.725 0.000) 46.025 4.305 ( -15.740 32.765 -0.000) 36.350 4.309 ( -21.889 32.872 -0.000) 39.493 4.900 ( -1.611 7.773 -0.000) 7.939 5.017 ( -2.067 11.748 -0.000) 11.928 5.310 ( 45.741 -26.097 0.000) 52.662 5.576 ( -5.359 -8.036 0.000) 9.660 5.646 ( -7.945 -12.274 0.000) 14.621 5.752 ( -8.630 -5.347 -0.000) 10.152 5.947 ( -9.450 9.929 -0.000) 13.707 6.056 ( 3.417 5.164 -0.000) 6.192 6.086 ( -2.613 3.991 -0.000) 4.770 6.266 ( -10.939 20.267 -0.000) 23.030 6.323 ( -7.204 -20.279 0.000) 21.520 6.384 ( -11.147 1.649 -0.000) 11.268 6.412 ( -0.878 -2.822 0.000) 2.956 6.657 ( -16.114 -2.934 -0.000) 16.379 6.678 ( 0.443 2.596 -0.000) 2.633 6.783 ( -1.725 3.245 -0.000) 3.675 6.958 ( -8.069 -10.148 0.000) 12.965 7.078 ( -11.354 0.949 -0.000) 11.393 7.234 ( 7.745 -2.244 0.000) 8.064 7.320 ( -3.724 3.235 -0.000) 4.933 7.435 ( -13.105 -1.279 -0.000) 13.167 7.461 ( 7.361 -5.458 0.000) 9.164 7.679 ( 4.787 -2.661 0.000) 5.477 7.752 ( 2.086 2.295 -0.000) 3.101 7.794 ( -2.557 -16.892 0.000) 17.084 7.917 ( -12.896 -10.200 -0.000) 16.442 7.984 ( 2.254 1.987 0.000) 3.005 8.031 ( 6.001 7.276 -0.000) 9.432 8.194 ( -1.716 -3.264 0.000) 3.687 8.275 ( 1.383 -1.049 0.000) 1.736 8.462 ( -3.742 9.557 -0.000) 10.263 8.563 ( 5.457 -3.423 0.000) 6.442 8.756 ( 4.445 0.799 0.000) 4.516 8.915 ( -11.077 -9.067 -0.000) 14.315 9.101 ( 16.930 7.230 0.000) 18.409 9.136 ( 13.997 9.707 0.000) 17.034 9.231 ( 6.689 0.436 0.000) 6.703 9.338 ( 7.440 -3.722 0.000) 8.319 9.378 ( -11.866 0.415 -0.000) 11.873 9.388 ( -2.747 -15.366 0.000) 15.610 9.704 ( -13.182 9.424 -0.000) 16.204 9.856 ( -9.068 0.501 -0.000) 9.082 10.025 ( 10.167 -1.422 0.000) 10.266 10.389 ( 9.067 4.127 0.000) 9.962 10.440 ( 3.683 11.385 -0.000) 11.966 10.609 ( -1.864 -3.436 0.000) 3.908 10.651 ( 4.224 2.147 0.000) 4.739 10.836 ( 10.822 -5.391 0.000) 12.090 10.855 ( -6.351 10.139 -0.000) 11.964 10.976 ( -5.396 5.344 -0.000) 7.595 10.990 ( 6.665 -28.059 0.000) 28.840 11.090 ( 3.418 0.819 0.000) 3.515 11.167 ( -0.047 -0.571 0.000) 0.573 11.255 ( -0.071 8.523 -0.000) 8.524 11.558 ( 5.673 -4.073 0.000) 6.983 11.670 ( 0.741 -4.633 0.000) 4.692 11.684 ( -12.771 3.393 -0.000) 13.214 12.073 ( -15.674 -2.248 -0.000) 15.835 12.168 ( -0.249 -0.422 0.000) 0.490 12.241 ( 6.071 7.356 -0.000) 9.538 12.392 ( 12.994 1.882 0.000) 13.129 12.448 ( 5.792 12.869 -0.000) 14.112 12.489 ( -0.255 4.353 -0.000) 4.361 12.536 ( 8.141 -1.435 0.000) 8.266 12.718 ( 5.265 -1.423 0.000) 5.454 12.741 ( 5.783 5.346 0.000) 7.875 12.754 ( 7.234 -2.682 0.000) 7.715 12.770 ( 4.250 1.695 0.000) 4.575 12.921 ( 9.824 -6.340 0.000) 11.692 13.049 ( -6.959 12.138 -0.000) 13.992 13.178 ( 6.528 -2.022 0.000) 6.834 13.244 ( -4.025 9.826 -0.000) 10.618 13.320 ( 7.730 -0.728 0.000) 7.765 13.430 ( -12.434 6.540 -0.000) 14.050 13.531 ( 2.460 -5.907 0.000) 6.398 13.561 ( -0.662 -2.905 0.000) 2.979 13.770 ( 0.008 -4.450 0.000) 4.450 13.830 ( -8.634 -3.681 -0.000) 9.386 14.105 ( -7.290 1.259 -0.000) 7.398 14.168 ( -2.815 -1.473 -0.000) 3.177 14.189 ( -3.971 -6.096 0.000) 7.276 14.390 ( -4.949 -6.872 0.000) 8.469 14.396 ( -6.654 5.024 -0.000) 8.338 14.500 ( -2.530 -0.822 -0.000) 2.660 14.743 ( 1.803 -0.685 0.000) 1.929 14.870 ( 5.562 2.047 0.000) 5.927 14.885 ( -3.711 3.235 -0.000) 4.924 14.892 ( 5.037 -0.496 0.000) 5.062 15.009 ( -3.690 -3.120 -0.000) 4.833 15.031 ( 3.355 -1.301 0.000) 3.598 15.130 ( 0.913 0.380 0.000) 0.989 15.161 ( 0.048 -1.247 0.000) 1.247 15.192 ( 2.808 0.071 0.000) 2.809 15.236 ( 0.130 0.771 -0.000) 0.782 15.413 ( -6.958 -3.769 -0.000) 7.914 15.555 ( 8.811 0.528 0.000) 8.827 15.741 ( 3.974 2.079 0.000) 4.485 15.777 ( -3.968 4.610 -0.000) 6.083 15.847 ( 5.946 -2.715 0.000) 6.537 16.085 ( -4.319 1.560 -0.000) 4.592 16.156 ( 2.699 -8.953 0.000) 9.350 16.392 ( -13.588 3.809 -0.000) 14.111 16.578 ( -0.540 4.307 -0.000) 4.341 16.714 ( -1.056 1.385 -0.000) 1.742 16.853 ( -3.925 -4.071 0.000) 5.655 17.013 ( -1.115 4.148 -0.000) 4.296 17.222 ( -9.201 -14.340 0.000) 17.038 17.411 ( -14.742 -4.288 -0.000) 15.353 17.527 ( -9.646 -11.228 0.000) 14.802 17.609 ( -5.969 -6.177 0.000) 8.589 18.305 ( 13.392 5.672 0.000) 14.544 18.345 ( 11.363 12.683 -0.000) 17.028 18.646 ( 7.659 5.203 0.000) 9.259 18.654 ( 9.454 6.614 0.000) 11.538 18.970 ( 10.141 -6.596 0.000) 12.097 19.180 ( -4.131 7.551 -0.000) 8.607 ======================= Grid point 86 (17/24) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.175 ( 41.824 -9.180 8.350) 43.626 3.258 ( 43.922 -12.089 12.696) 47.291 4.570 ( -17.600 15.699 -15.028) 27.966 4.698 ( -11.911 17.752 -17.104) 27.378 4.982 ( -12.553 11.432 -10.003) 19.706 5.043 ( 29.317 1.516 5.749) 29.914 5.136 ( 8.899 -3.930 -15.691) 18.462 5.315 ( 3.782 4.772 3.563) 7.055 5.501 ( -6.152 3.497 4.984) 8.655 5.814 ( -8.087 1.032 0.656) 8.179 5.974 ( -13.861 -5.966 3.632) 15.521 5.977 ( -8.774 -17.869 -0.513) 19.914 6.170 ( -7.306 10.147 0.495) 12.514 6.275 ( -4.051 -3.105 5.359) 7.400 6.323 ( 0.538 -0.704 0.031) 0.887 6.392 ( -5.185 -7.409 3.651) 9.752 6.544 ( -6.519 -1.363 9.145) 11.313 6.688 ( -13.060 -9.054 6.398) 17.131 6.714 ( -6.181 1.473 -1.073) 6.445 6.801 ( -10.978 4.981 5.513) 13.256 6.822 ( -10.632 -10.618 -0.765) 15.046 7.048 ( -5.417 1.228 -9.203) 10.749 7.217 ( 7.604 -0.944 -2.091) 7.942 7.350 ( -11.182 4.354 6.062) 13.444 7.434 ( 4.417 -7.412 -1.775) 8.809 7.446 ( 3.318 2.339 -4.061) 5.742 7.621 ( 2.791 -1.702 14.345) 14.713 7.715 ( -0.969 -2.878 5.185) 6.009 7.730 ( 1.223 0.440 0.824) 1.540 7.850 ( -4.453 -7.750 3.769) 9.701 8.013 ( 4.094 1.099 0.877) 4.329 8.113 ( -0.353 7.533 -7.446) 10.598 8.196 ( -5.176 -1.356 7.560) 9.262 8.382 ( 2.556 5.522 10.296) 11.960 8.413 ( -3.064 -8.967 -8.374) 12.646 8.623 ( -3.755 0.060 -8.119) 8.946 8.740 ( 4.337 9.765 -5.518) 12.025 8.787 ( -2.679 2.474 -12.669) 13.184 8.928 ( 8.837 7.538 -0.423) 11.623 9.029 ( 7.269 -14.126 1.479) 15.955 9.210 ( 3.823 -5.757 1.622) 7.098 9.274 ( 22.501 6.525 -0.619) 23.436 9.439 ( -5.811 1.573 2.963) 6.710 9.699 ( -0.918 1.183 -0.485) 1.574 9.819 ( -3.311 2.090 14.107) 14.640 9.889 ( -13.589 1.023 -0.325) 13.631 9.935 ( -0.224 -5.347 3.730) 6.523 10.386 ( 0.043 2.028 -10.462) 10.657 10.453 ( 5.256 0.435 0.218) 5.279 10.520 ( 0.154 -10.962 -4.368) 11.801 10.663 ( 3.602 2.183 2.716) 5.011 10.741 ( 5.853 -4.071 6.755) 9.822 10.805 ( 10.869 -0.333 -5.445) 12.161 10.937 ( -0.090 2.486 -6.220) 6.699 11.022 ( -0.755 7.198 3.725) 8.140 11.075 ( 3.513 -5.262 4.066) 7.522 11.266 ( -3.091 5.396 1.205) 6.334 11.385 ( -7.504 4.273 1.550) 8.773 11.503 ( 4.742 -5.559 -0.590) 7.331 11.636 ( 1.738 0.635 0.361) 1.886 11.745 ( 2.088 2.186 3.826) 4.877 11.971 ( -14.819 -3.215 -7.322) 16.839 12.182 ( -0.892 -0.863 1.479) 1.931 12.279 ( 8.158 3.360 -4.569) 9.935 12.407 ( 4.734 -4.456 -4.114) 7.693 12.444 ( 6.856 3.535 -1.562) 7.870 12.560 ( 7.346 0.586 -6.623) 9.908 12.623 ( 7.258 5.414 -2.499) 9.394 12.681 ( 8.966 0.864 1.156) 9.081 12.739 ( 6.862 9.386 5.191) 12.733 12.800 ( 2.134 -0.493 1.406) 2.603 12.832 ( 12.204 -3.375 -1.270) 12.725 12.892 ( 8.595 2.815 8.632) 12.503 13.040 ( 0.580 -2.609 -7.356) 7.827 13.216 ( 0.567 0.657 2.784) 2.916 13.237 ( -1.336 -0.544 -11.699) 11.788 13.378 ( -4.183 6.317 -5.680) 9.469 13.420 ( 1.256 1.625 -2.350) 3.121 13.502 ( -2.641 2.263 -0.407) 3.502 13.542 ( -4.836 3.966 1.631) 6.463 13.710 ( 2.581 -2.655 3.638) 5.191 13.914 ( -15.085 -0.981 9.092) 17.640 14.013 ( -5.955 -9.141 -3.974) 11.611 14.152 ( -2.173 -1.177 3.777) 4.514 14.187 ( -7.244 2.975 0.231) 7.835 14.306 ( -4.650 -5.468 0.531) 7.198 14.448 ( -8.312 -1.105 2.047) 8.631 14.521 ( -3.506 1.906 -0.677) 4.048 14.704 ( 3.017 -2.806 0.294) 4.131 14.825 ( 2.271 -0.869 0.221) 2.442 14.901 ( 3.612 -2.075 -0.727) 4.229 14.959 ( -0.924 1.516 -0.829) 1.959 15.003 ( 0.093 0.026 3.965) 3.966 15.042 ( 3.639 3.693 2.235) 5.646 15.115 ( 0.560 0.789 -3.271) 3.411 15.176 ( 1.598 -0.276 0.102) 1.625 15.204 ( 0.344 0.225 1.484) 1.539 15.231 ( -0.379 0.522 -1.006) 1.195 15.345 ( -5.205 -5.184 0.452) 7.360 15.560 ( 11.510 -0.666 1.102) 11.581 15.722 ( 2.062 1.064 -2.825) 3.656 15.819 ( 5.219 -0.188 -2.147) 5.647 15.877 ( -4.217 6.009 1.814) 7.562 16.047 ( 2.282 0.564 -2.109) 3.158 16.098 ( -5.592 -6.743 4.854) 10.015 16.429 ( -12.574 3.331 -3.863) 13.569 16.625 ( -2.627 0.003 0.190) 2.634 16.710 ( -0.879 -0.997 0.405) 1.389 16.878 ( -5.441 -2.003 4.908) 7.596 17.070 ( -6.247 -5.640 1.936) 8.637 17.123 ( -4.964 3.678 4.499) 7.642 17.300 ( -12.426 -10.067 -1.525) 16.065 17.418 ( -13.513 0.582 4.315) 14.197 17.584 ( -7.908 -6.121 6.817) 12.103 18.341 ( 15.356 3.421 -4.126) 16.265 18.471 ( 12.807 8.876 -7.120) 17.132 18.612 ( 8.415 5.158 -6.083) 11.594 18.808 ( 10.841 -3.213 1.102) 11.360 18.872 ( 10.521 -0.616 2.705) 10.881 19.237 ( -3.593 4.520 -4.627) 7.399 ======================= Grid point 87 (18/24) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.331 ( 37.092 0.000 18.738) 41.556 3.429 ( 40.635 0.000 23.269) 46.826 4.247 ( -21.539 0.000 -34.139) 40.366 4.391 ( -17.946 0.000 -34.211) 38.633 4.912 ( -6.574 0.000 -8.321) 10.604 4.941 ( 8.530 0.000 -3.850) 9.359 5.367 ( 47.108 0.000 24.004) 52.871 5.617 ( -15.236 -0.000 11.389) 19.023 5.703 ( -9.411 -0.000 0.937) 9.458 5.769 ( -2.608 -0.000 7.429) 7.873 5.810 ( -7.597 -0.000 -5.595) 9.435 6.027 ( -3.560 -0.000 6.919) 7.781 6.075 ( 2.669 0.000 -9.257) 9.634 6.267 ( -15.081 0.000 -22.979) 27.485 6.280 ( -4.770 -0.000 6.542) 8.096 6.363 ( -1.700 -0.000 2.023) 2.642 6.541 ( -6.081 -0.000 10.592) 12.213 6.619 ( -14.994 -0.000 -4.213) 15.574 6.764 ( -6.042 0.000 -6.504) 8.877 6.767 ( 1.811 0.000 -1.988) 2.690 6.892 ( -7.035 -0.000 15.614) 17.126 7.035 ( -11.071 -0.000 2.868) 11.437 7.237 ( -0.148 -0.000 6.542) 6.544 7.306 ( 2.565 -0.000 3.216) 4.114 7.376 ( -3.670 0.000 -6.057) 7.082 7.568 ( -2.409 -0.000 2.772) 3.672 7.661 ( 12.439 0.000 0.262) 12.442 7.805 ( 3.363 0.000 -3.749) 5.037 7.854 ( -10.677 -0.000 12.225) 16.231 7.881 ( -7.438 -0.000 12.081) 14.187 8.009 ( 6.238 0.000 -0.768) 6.285 8.051 ( -13.348 -0.000 -13.019) 18.646 8.167 ( 4.120 0.000 1.934) 4.552 8.279 ( -3.093 -0.000 4.415) 5.391 8.465 ( -4.536 0.000 -4.879) 6.662 8.636 ( 2.586 0.000 -2.588) 3.659 8.734 ( 11.474 0.000 3.008) 11.862 8.813 ( -7.551 -0.000 9.104) 11.828 8.951 ( 19.704 0.000 6.285) 20.682 9.076 ( 11.490 0.000 -2.815) 11.830 9.225 ( 8.717 0.000 0.535) 8.733 9.378 ( -6.624 -0.000 -2.580) 7.108 9.396 ( 2.438 0.000 0.517) 2.492 9.535 ( -2.146 -0.000 0.001) 2.146 9.681 ( -13.187 -0.000 -11.971) 17.810 9.912 ( -10.448 -0.000 -1.745) 10.593 10.231 ( 15.234 0.000 9.640) 18.028 10.241 ( -10.007 -0.000 -8.960) 13.432 10.417 ( 3.751 0.000 -4.818) 6.106 10.528 ( 9.304 -0.000 12.300) 15.423 10.650 ( -0.423 0.000 -2.933) 2.963 10.666 ( 14.300 0.000 -9.021) 16.907 10.802 ( 2.743 -0.000 4.973) 5.679 10.967 ( -0.009 0.000 -0.946) 0.946 11.101 ( 2.422 -0.000 6.726) 7.149 11.171 ( 0.964 -0.000 8.291) 8.346 11.232 ( -3.388 0.000 -10.880) 11.395 11.388 ( -9.313 -0.000 -4.400) 10.300 11.439 ( 5.119 0.000 3.005) 5.936 11.665 ( -2.905 -0.000 2.239) 3.668 11.820 ( -17.194 -0.000 -5.792) 18.143 11.880 ( 7.135 -0.000 9.853) 12.165 12.179 ( -2.947 -0.000 0.188) 2.953 12.187 ( 11.796 0.000 -8.200) 14.366 12.385 ( 7.794 0.000 -6.330) 10.041 12.391 ( 3.318 0.000 3.258) 4.650 12.497 ( 1.363 0.000 -0.318) 1.400 12.632 ( 2.468 0.000 -4.625) 5.242 12.699 ( 9.920 0.000 -4.793) 11.018 12.762 ( 9.582 0.000 -4.761) 10.699 12.798 ( 3.249 0.000 1.231) 3.475 12.898 ( 0.809 0.000 -9.392) 9.427 12.903 ( -1.653 -0.000 1.222) 2.056 13.032 ( 3.234 0.000 -11.324) 11.777 13.059 ( 8.277 -0.000 9.792) 12.822 13.192 ( 1.309 -0.000 1.720) 2.161 13.334 ( -3.440 0.000 -6.813) 7.632 13.459 ( -2.178 -0.000 -1.930) 2.910 13.536 ( 2.143 -0.000 5.043) 5.479 13.589 ( -6.368 -0.000 -2.899) 6.997 13.797 ( 2.255 -0.000 6.512) 6.891 13.864 ( -5.288 -0.000 -2.080) 5.682 14.023 ( -14.863 -0.000 8.007) 16.883 14.214 ( -5.109 -0.000 -0.685) 5.155 14.217 ( -1.900 -0.000 2.419) 3.076 14.268 ( 0.256 -0.000 3.085) 3.095 14.453 ( -8.505 -0.000 2.232) 8.793 14.510 ( -1.874 -0.000 -0.897) 2.078 14.704 ( 4.006 0.000 1.719) 4.360 14.842 ( 7.218 0.000 -3.461) 8.005 14.852 ( -2.255 -0.000 1.533) 2.726 14.995 ( 0.326 -0.000 1.621) 1.654 14.996 ( -1.192 0.000 -1.511) 1.924 15.101 ( -4.049 -0.000 -1.759) 4.414 15.136 ( 2.121 0.000 -1.471) 2.581 15.160 ( 4.148 -0.000 5.814) 7.142 15.169 ( -0.546 0.000 -3.656) 3.697 15.218 ( 0.049 0.000 -0.763) 0.765 15.362 ( -2.268 -0.000 5.955) 6.372 15.570 ( 8.360 0.000 0.128) 8.361 15.710 ( 2.446 0.000 -0.504) 2.497 15.780 ( 0.795 0.000 -3.390) 3.482 15.972 ( 4.195 0.000 0.795) 4.269 15.977 ( -6.575 -0.000 -3.149) 7.290 16.174 ( 2.273 -0.000 10.581) 10.823 16.371 ( -12.054 -0.000 -5.558) 13.274 16.608 ( -4.614 -0.000 -2.039) 5.044 16.687 ( 1.317 0.000 -1.390) 1.915 16.900 ( -5.520 -0.000 0.672) 5.561 16.998 ( -0.812 0.000 -2.692) 2.811 17.274 ( -4.354 -0.000 12.026) 12.790 17.309 ( -16.483 -0.000 9.578) 19.063 17.550 ( -10.058 -0.000 8.490) 13.162 17.623 ( -7.780 -0.000 6.094) 9.883 18.285 ( 13.842 0.000 -6.884) 15.459 18.374 ( 10.500 0.000 -12.077) 16.003 18.638 ( 8.273 0.000 -4.883) 9.606 18.647 ( 9.546 0.000 -5.870) 11.206 18.978 ( 10.018 0.000 6.252) 11.809 19.177 ( -4.266 0.000 -7.673) 8.779 ======================= Grid point 92 (19/24) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.757 ( 8.398 10.270 3.304) 13.672 3.896 ( 9.728 6.966 2.864) 12.303 4.095 ( 7.965 9.340 0.005) 12.275 4.318 ( 13.070 12.375 6.619) 19.177 4.636 ( 2.400 1.598 -20.069) 20.275 4.984 ( -9.746 -7.407 -33.680) 35.835 5.179 ( 8.046 7.814 4.011) 11.911 5.491 ( 2.431 -1.563 -20.617) 20.819 5.715 ( -3.065 -3.255 5.951) 7.443 5.829 ( -10.319 -4.556 12.794) 17.056 5.971 ( -8.746 -7.135 0.843) 11.319 6.026 ( 5.729 -7.847 -1.003) 9.768 6.160 ( -6.166 18.978 7.380) 21.275 6.244 ( 11.770 -7.264 3.337) 14.228 6.327 ( -3.297 -0.942 15.348) 15.727 6.371 ( 2.273 3.601 11.550) 12.310 6.499 ( -3.006 -0.188 12.802) 13.151 6.618 ( 1.420 -0.109 -9.513) 9.619 6.657 ( -0.791 -10.029 17.229) 19.951 6.720 ( -8.336 -11.114 1.396) 13.962 6.794 ( -15.308 -7.819 -0.811) 17.208 6.855 ( -17.305 -8.451 6.098) 20.200 7.165 ( -6.740 -14.401 -15.491) 22.199 7.316 ( -0.620 5.402 5.755) 7.917 7.390 ( 10.553 4.823 -4.146) 12.322 7.519 ( -3.136 2.367 -6.591) 7.673 7.700 ( -3.522 -6.625 2.042) 7.775 7.748 ( -1.878 -2.020 1.906) 3.352 7.800 ( 6.965 -3.718 4.231) 8.957 7.905 ( -4.361 0.499 7.224) 8.453 7.957 ( -2.840 -1.847 -0.207) 3.394 8.057 ( -5.319 -1.119 -7.841) 9.541 8.158 ( 6.385 2.081 5.820) 8.887 8.327 ( -5.120 0.647 1.860) 5.485 8.475 ( 4.645 2.298 4.324) 6.749 8.607 ( 0.572 5.709 -8.415) 10.185 8.622 ( -6.447 -12.620 0.823) 14.195 8.748 ( -2.323 -1.139 -14.225) 14.458 8.992 ( 9.115 8.188 -7.015) 14.119 9.218 ( -8.206 3.469 3.481) 9.565 9.256 ( 4.493 0.272 -1.712) 4.816 9.408 ( 7.802 5.495 -2.775) 9.938 9.493 ( 10.429 1.787 1.190) 10.647 9.555 ( -5.280 6.063 0.528) 8.057 9.682 ( -6.837 -12.472 1.440) 14.296 9.848 ( 6.611 3.911 24.444) 25.622 10.153 ( 11.886 -4.833 -2.910) 13.157 10.280 ( -9.308 8.408 -13.837) 18.676 10.493 ( 4.229 3.715 3.815) 6.800 10.661 ( -15.171 6.118 0.624) 16.370 10.688 ( 2.337 -2.627 1.943) 4.017 10.739 ( 6.699 -0.261 0.916) 6.766 10.857 ( -0.220 -7.055 -3.364) 7.819 10.926 ( -7.677 -1.311 -3.378) 8.489 10.990 ( 1.259 -9.528 2.053) 9.828 11.040 ( -5.524 -1.889 -3.310) 6.712 11.286 ( 1.628 5.032 2.248) 5.747 11.315 ( 6.762 -0.530 2.819) 7.345 11.567 ( 2.293 9.577 -0.211) 9.850 11.677 ( 4.407 -1.398 3.284) 5.671 11.688 ( 1.487 -2.591 2.120) 3.663 11.859 ( -7.135 -1.118 -8.980) 11.524 12.202 ( 0.956 0.923 2.503) 2.834 12.347 ( 8.193 7.972 1.335) 11.509 12.455 ( -1.935 4.590 -0.547) 5.011 12.476 ( 4.477 4.367 -3.474) 7.154 12.547 ( 2.436 -0.789 -7.806) 8.215 12.607 ( 7.654 10.092 1.741) 12.786 12.770 ( 6.411 0.587 -6.513) 9.158 12.816 ( 7.143 1.984 1.919) 7.658 12.862 ( 2.808 4.978 2.875) 6.398 12.907 ( 8.461 2.559 -1.121) 8.910 12.957 ( -2.971 7.054 0.214) 7.657 13.038 ( 9.380 -0.800 -5.830) 11.073 13.113 ( -8.037 4.909 -11.224) 14.652 13.234 ( 3.183 1.499 -4.475) 5.692 13.286 ( 4.767 5.957 4.364) 8.790 13.421 ( 4.419 1.429 -1.559) 4.899 13.488 ( -0.631 -1.164 -3.589) 3.825 13.548 ( -1.243 -0.265 -2.670) 2.957 13.762 ( -9.145 -10.850 6.407) 15.570 13.856 ( 2.199 -4.866 7.898) 9.534 13.962 ( -10.018 1.637 1.472) 10.257 14.107 ( -3.846 -7.150 -1.913) 8.341 14.150 ( -2.395 -3.440 0.364) 4.207 14.331 ( -7.241 -0.868 5.979) 9.431 14.363 ( -3.165 -8.144 4.341) 9.756 14.472 ( -1.898 -2.354 -0.866) 3.145 14.764 ( 1.914 2.460 0.016) 3.117 14.832 ( -0.731 1.696 -2.657) 3.236 14.930 ( 1.346 -0.905 0.111) 1.625 14.958 ( 1.584 3.405 1.114) 3.917 14.997 ( 0.712 -3.662 0.460) 3.759 15.062 ( 2.092 3.387 1.205) 4.159 15.140 ( 2.314 -1.017 -2.532) 3.578 15.175 ( -2.689 2.215 -4.246) 5.493 15.206 ( 0.835 -1.787 5.507) 5.850 15.228 ( -1.131 -0.356 2.122) 2.431 15.315 ( -6.286 -4.785 0.527) 7.918 15.677 ( 5.575 4.711 1.326) 7.418 15.717 ( 0.746 1.799 -2.841) 3.445 15.773 ( 2.557 1.289 -3.899) 4.838 15.919 ( 3.797 3.502 0.022) 5.165 16.025 ( -0.353 0.515 -1.097) 1.262 16.134 ( -7.491 -7.181 -0.262) 10.380 16.264 ( -5.188 -5.123 3.726) 8.188 16.613 ( 2.149 1.828 3.025) 4.136 16.704 ( -0.544 -0.485 -1.446) 1.619 16.872 ( -4.042 -4.471 8.998) 10.830 17.022 ( -7.099 -6.024 1.664) 9.458 17.111 ( -1.456 -7.141 4.647) 8.643 17.234 ( -12.062 -2.978 3.182) 12.825 17.328 ( -8.699 -12.737 -4.267) 16.004 17.578 ( -7.675 -7.838 7.180) 13.111 18.455 ( 10.723 12.467 -5.219) 17.252 18.479 ( 12.030 9.928 -5.116) 16.415 18.635 ( 6.056 6.374 -8.251) 12.057 18.885 ( 7.515 7.929 7.250) 13.111 19.069 ( 2.660 -0.077 -4.644) 5.352 19.088 ( 0.274 2.638 -3.730) 4.577 ======================= Grid point 137 (20/24) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( 46.448 0.000 0.000) 46.448 3.065 ( 47.023 0.000 0.000) 47.023 4.850 ( 70.672 0.000 0.000) 70.672 4.903 ( -20.338 -0.000 -0.000) 20.338 5.140 ( -5.490 -0.000 -0.000) 5.490 5.174 ( -17.335 -0.000 -0.000) 17.335 5.214 ( -11.347 -0.000 -0.000) 11.347 5.368 ( -10.839 -0.000 -0.000) 10.839 5.490 ( -13.652 -0.000 -0.000) 13.652 5.548 ( -12.027 -0.000 -0.000) 12.027 5.690 ( -13.909 -0.000 -0.000) 13.909 6.160 ( -7.339 -0.000 -0.000) 7.339 6.230 ( -8.631 -0.000 -0.000) 8.631 6.278 ( -8.517 -0.000 -0.000) 8.517 6.327 ( 6.194 0.000 0.000) 6.194 6.346 ( -7.162 -0.000 -0.000) 7.162 6.406 ( -15.011 -0.000 -0.000) 15.011 6.509 ( -21.039 -0.000 -0.000) 21.039 6.666 ( -8.278 -0.000 -0.000) 8.278 6.683 ( -16.530 -0.000 -0.000) 16.530 7.034 ( -2.147 -0.000 -0.000) 2.147 7.155 ( 5.720 0.000 0.000) 5.720 7.239 ( 4.277 0.000 0.000) 4.277 7.274 ( 2.201 0.000 0.000) 2.201 7.387 ( -5.353 -0.000 -0.000) 5.353 7.409 ( 12.839 0.000 0.000) 12.839 7.591 ( 7.621 0.000 0.000) 7.621 7.619 ( -7.095 -0.000 -0.000) 7.095 7.655 ( -3.347 -0.000 -0.000) 3.347 7.799 ( 0.055 0.000 0.000) 0.055 8.012 ( 5.139 0.000 0.000) 5.139 8.091 ( -4.702 -0.000 -0.000) 4.702 8.262 ( 5.973 0.000 0.000) 5.973 8.387 ( -9.001 -0.000 -0.000) 9.001 8.518 ( 0.610 0.000 0.000) 0.610 8.566 ( 12.101 0.000 0.000) 12.101 8.673 ( -3.147 -0.000 -0.000) 3.147 8.930 ( 13.064 0.000 0.000) 13.064 9.094 ( 12.031 0.000 0.000) 12.031 9.099 ( -4.513 -0.000 -0.000) 4.513 9.165 ( -4.123 -0.000 -0.000) 4.123 9.378 ( 3.271 0.000 0.000) 3.271 9.421 ( 19.136 0.000 0.000) 19.136 9.442 ( -2.705 -0.000 -0.000) 2.705 9.713 ( -0.703 -0.000 -0.000) 0.703 9.866 ( -16.339 -0.000 -0.000) 16.339 9.906 ( -21.781 -0.000 -0.000) 21.781 10.394 ( -1.455 -0.000 -0.000) 1.455 10.490 ( 15.657 0.000 0.000) 15.657 10.559 ( -3.327 -0.000 -0.000) 3.327 10.624 ( 2.881 0.000 0.000) 2.881 10.662 ( 0.356 0.000 0.000) 0.356 10.899 ( 27.518 0.000 0.000) 27.518 10.917 ( -2.436 -0.000 -0.000) 2.436 11.050 ( -5.708 -0.000 -0.000) 5.708 11.085 ( -5.364 -0.000 -0.000) 5.364 11.250 ( 12.034 0.000 0.000) 12.034 11.439 ( -24.414 -0.000 -0.000) 24.414 11.481 ( 9.216 0.000 0.000) 9.216 11.625 ( 4.823 0.000 0.000) 4.823 11.724 ( 8.262 0.000 0.000) 8.262 12.028 ( -11.545 -0.000 -0.000) 11.545 12.161 ( 0.295 0.000 0.000) 0.295 12.319 ( -2.235 -0.000 -0.000) 2.235 12.494 ( 14.601 0.000 0.000) 14.601 12.501 ( 4.368 0.000 0.000) 4.368 12.632 ( 9.767 0.000 0.000) 9.767 12.650 ( 11.113 0.000 0.000) 11.113 12.677 ( 7.902 0.000 0.000) 7.902 12.719 ( 7.103 0.000 0.000) 7.103 12.767 ( 15.410 0.000 0.000) 15.410 12.825 ( -0.942 -0.000 -0.000) 0.942 12.838 ( 15.278 0.000 0.000) 15.278 13.140 ( 11.426 0.000 0.000) 11.426 13.149 ( -6.812 -0.000 -0.000) 6.812 13.294 ( 2.440 0.000 0.000) 2.440 13.416 ( 3.674 0.000 0.000) 3.674 13.418 ( 4.431 0.000 0.000) 4.431 13.513 ( -10.370 -0.000 -0.000) 10.370 13.667 ( -14.535 -0.000 -0.000) 14.535 13.733 ( -6.872 -0.000 -0.000) 6.872 13.800 ( -12.188 -0.000 -0.000) 12.188 13.918 ( -6.950 -0.000 -0.000) 6.950 14.106 ( -1.264 -0.000 -0.000) 1.264 14.225 ( -8.468 -0.000 -0.000) 8.468 14.257 ( -6.891 -0.000 -0.000) 6.891 14.437 ( -8.335 -0.000 -0.000) 8.335 14.557 ( -5.305 -0.000 -0.000) 5.305 14.674 ( 4.814 0.000 0.000) 4.814 14.800 ( 3.311 0.000 0.000) 3.311 14.918 ( 7.755 0.000 0.000) 7.755 14.929 ( -5.037 -0.000 -0.000) 5.037 14.986 ( 1.559 0.000 0.000) 1.559 15.044 ( 2.767 0.000 0.000) 2.767 15.176 ( 4.547 0.000 0.000) 4.547 15.177 ( 0.620 0.000 0.000) 0.620 15.189 ( -3.035 -0.000 -0.000) 3.035 15.257 ( -3.236 -0.000 -0.000) 3.236 15.288 ( -2.039 -0.000 -0.000) 2.039 15.545 ( 12.203 0.000 0.000) 12.203 15.764 ( 3.700 0.000 0.000) 3.700 15.816 ( 5.381 0.000 0.000) 5.381 15.875 ( -5.104 -0.000 -0.000) 5.104 16.034 ( -9.227 -0.000 -0.000) 9.227 16.068 ( 2.016 0.000 0.000) 2.016 16.529 ( -13.972 -0.000 -0.000) 13.972 16.590 ( -2.087 -0.000 -0.000) 2.087 16.659 ( -1.377 -0.000 -0.000) 1.377 16.889 ( -6.660 -0.000 -0.000) 6.660 17.005 ( -7.943 -0.000 -0.000) 7.943 17.134 ( -4.072 -0.000 -0.000) 4.072 17.222 ( -12.027 -0.000 -0.000) 12.027 17.379 ( -13.555 -0.000 -0.000) 13.555 17.466 ( -10.334 -0.000 -0.000) 10.334 18.395 ( 16.702 0.000 0.000) 16.702 18.624 ( 13.822 0.000 0.000) 13.822 18.720 ( 10.188 0.000 0.000) 10.188 18.766 ( 11.718 0.000 0.000) 11.718 18.807 ( 10.595 0.000 0.000) 10.595 19.308 ( -3.369 -0.000 -0.000) 3.369 ======================= Grid point 144 (21/24) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.721 ( 37.568 -5.932 0.000) 38.033 3.758 ( 38.372 -8.169 0.000) 39.232 4.467 ( -14.752 22.745 -0.000) 27.110 4.594 ( -8.080 29.759 -0.000) 30.836 4.953 ( -8.024 6.696 -0.000) 10.451 5.174 ( -0.064 10.091 -0.000) 10.091 5.227 ( -11.338 -4.287 -0.000) 12.122 5.387 ( 2.814 -17.028 0.000) 17.259 5.490 ( -9.711 -9.732 0.000) 13.748 5.752 ( -3.671 -16.565 0.000) 16.967 5.950 ( 6.613 6.021 0.000) 8.943 5.980 ( -19.762 2.407 -0.000) 19.908 6.005 ( 30.214 -12.866 0.000) 32.839 6.119 ( -2.650 0.554 -0.000) 2.707 6.205 ( -8.185 -4.667 -0.000) 9.422 6.278 ( -6.050 -3.217 -0.000) 6.852 6.447 ( 0.388 -9.680 0.000) 9.687 6.465 ( -12.528 0.100 -0.000) 12.528 6.543 ( 3.425 -7.839 0.000) 8.554 6.579 ( -13.399 -7.975 -0.000) 15.593 6.846 ( -1.278 10.810 -0.000) 10.885 6.997 ( -16.030 26.994 -0.000) 31.395 7.297 ( -4.051 1.697 -0.000) 4.392 7.302 ( 4.201 -2.243 0.000) 4.762 7.420 ( 1.230 -16.645 0.000) 16.691 7.421 ( -6.403 0.175 -0.000) 6.405 7.634 ( 7.282 -0.197 0.000) 7.284 7.717 ( 0.536 -2.082 0.000) 2.149 7.723 ( -0.284 -16.093 0.000) 16.096 7.779 ( 7.743 12.193 -0.000) 14.444 7.984 ( -9.223 1.503 -0.000) 9.345 8.084 ( 3.249 -1.503 0.000) 3.580 8.219 ( -7.849 -0.466 -0.000) 7.862 8.325 ( 5.310 13.812 -0.000) 14.798 8.415 ( -2.114 -10.167 0.000) 10.384 8.674 ( 4.354 -0.158 0.000) 4.357 8.675 ( -1.336 21.199 -0.000) 21.241 8.964 ( -2.443 0.307 -0.000) 2.462 9.045 ( -0.878 -21.193 0.000) 21.211 9.211 ( 7.076 1.798 0.000) 7.301 9.276 ( 4.214 -1.133 0.000) 4.364 9.355 ( -1.029 5.663 -0.000) 5.755 9.505 ( 9.922 3.544 0.000) 10.536 9.579 ( -20.127 -5.376 -0.000) 20.832 9.621 ( -11.193 3.630 -0.000) 11.767 9.658 ( 23.880 7.002 0.000) 24.885 10.027 ( 5.356 -22.385 0.000) 23.017 10.445 ( -0.962 -9.452 0.000) 9.501 10.504 ( -2.776 -1.068 -0.000) 2.975 10.566 ( -12.863 7.775 -0.000) 15.030 10.679 ( 1.104 -1.591 0.000) 1.936 10.691 ( 8.900 -3.439 0.000) 9.542 10.801 ( -14.487 7.215 -0.000) 16.184 10.939 ( -4.579 -1.685 -0.000) 4.879 10.979 ( -5.733 0.610 -0.000) 5.766 10.999 ( -19.927 -4.486 -0.000) 20.426 11.328 ( 25.611 1.545 0.000) 25.657 11.400 ( 12.246 6.542 0.000) 13.884 11.619 ( 9.818 -0.522 0.000) 9.832 11.680 ( 2.238 0.126 0.000) 2.242 11.738 ( 3.744 12.280 -0.000) 12.838 11.967 ( -1.046 0.757 -0.000) 1.291 12.188 ( 3.543 0.939 0.000) 3.665 12.354 ( 3.844 -2.303 0.000) 4.481 12.508 ( -2.088 2.071 -0.000) 2.941 12.640 ( 5.368 9.629 -0.000) 11.024 12.645 ( 7.880 2.054 0.000) 8.143 12.761 ( 5.879 8.403 -0.000) 10.255 12.764 ( 5.095 -1.541 0.000) 5.324 12.814 ( 7.822 -0.371 0.000) 7.831 12.862 ( 7.823 8.055 -0.000) 11.229 12.922 ( 9.746 -6.472 0.000) 11.699 13.035 ( -7.431 3.575 -0.000) 8.246 13.099 ( 14.737 -1.695 0.000) 14.835 13.274 ( 7.831 3.442 0.000) 8.554 13.295 ( -14.136 3.402 -0.000) 14.539 13.389 ( -2.109 11.359 -0.000) 11.553 13.413 ( 8.533 -2.239 0.000) 8.822 13.491 ( 3.904 -3.453 0.000) 5.212 13.527 ( 2.611 -2.913 0.000) 3.912 13.628 ( -11.085 -0.011 -0.000) 11.085 13.717 ( 1.254 -3.324 0.000) 3.553 13.956 ( -6.175 -13.485 0.000) 14.832 14.010 ( -11.967 3.815 -0.000) 12.561 14.109 ( -2.807 -1.002 -0.000) 2.981 14.217 ( -5.363 -6.700 0.000) 8.582 14.295 ( -10.349 0.342 -0.000) 10.355 14.464 ( -4.450 0.050 -0.000) 4.450 14.770 ( 5.639 -0.204 0.000) 5.643 14.884 ( 3.771 -4.593 0.000) 5.942 14.913 ( -1.093 -1.134 0.000) 1.575 14.949 ( -1.314 4.081 -0.000) 4.287 14.991 ( 1.006 2.348 -0.000) 2.555 15.076 ( 2.414 -0.352 0.000) 2.440 15.129 ( -1.436 -0.783 -0.000) 1.636 15.162 ( 0.515 0.940 -0.000) 1.072 15.212 ( 0.889 0.385 0.000) 0.969 15.232 ( -4.734 -3.668 -0.000) 5.989 15.260 ( -3.123 0.737 -0.000) 3.209 15.701 ( 8.980 0.687 0.000) 9.006 15.774 ( -3.725 1.949 -0.000) 4.204 15.805 ( 3.553 0.484 0.000) 3.585 15.943 ( 7.364 -0.895 0.000) 7.419 15.949 ( -7.772 -3.378 -0.000) 8.475 16.079 ( 0.156 -3.065 0.000) 3.069 16.279 ( -12.555 5.096 -0.000) 13.550 16.615 ( 1.138 -0.842 0.000) 1.415 16.684 ( -0.414 -3.351 0.000) 3.377 16.755 ( -4.920 0.724 -0.000) 4.973 16.910 ( -11.497 -6.756 -0.000) 13.335 17.041 ( -2.627 2.438 -0.000) 3.584 17.154 ( -10.149 -5.906 -0.000) 11.742 17.229 ( -10.714 -6.793 -0.000) 12.686 17.393 ( -7.704 -6.387 -0.000) 10.007 18.601 ( 15.533 4.434 0.000) 16.154 18.690 ( 10.142 12.025 -0.000) 15.731 18.828 ( 7.560 3.828 0.000) 8.474 18.882 ( 8.976 4.993 0.000) 10.271 19.018 ( 8.929 -6.828 0.000) 11.240 19.210 ( -5.164 4.955 -0.000) 7.157 ======================= Grid point 145 (22/24) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.710 ( 37.945 0.000 4.706) 38.236 3.768 ( 38.225 0.000 9.518) 39.392 4.440 ( -13.267 0.000 -24.352) 27.732 4.645 ( -11.955 0.000 -30.024) 32.317 4.948 ( -6.973 -0.000 -6.830) 9.761 5.107 ( 4.745 0.000 -4.502) 6.541 5.206 ( -12.034 -0.000 8.574) 14.776 5.513 ( -9.687 -0.000 3.082) 10.166 5.571 ( -1.343 -0.000 17.343) 17.395 5.658 ( -7.527 -0.000 22.428) 23.657 5.775 ( -7.510 0.000 -12.668) 14.727 5.966 ( 46.101 0.000 7.117) 46.647 6.123 ( -8.367 -0.000 0.343) 8.374 6.142 ( -19.843 -0.000 0.003) 19.843 6.210 ( -2.529 -0.000 -0.741) 2.635 6.347 ( -3.656 -0.000 7.360) 8.218 6.412 ( -10.219 -0.000 24.088) 26.166 6.460 ( 7.993 0.000 -7.140) 10.718 6.548 ( -6.805 -0.000 1.232) 6.915 6.555 ( -12.389 -0.000 11.544) 16.934 6.859 ( -2.986 0.000 -12.405) 12.760 6.931 ( -10.411 0.000 -25.221) 27.285 7.219 ( 4.228 0.000 0.308) 4.239 7.364 ( -3.513 -0.000 2.016) 4.050 7.432 ( -6.621 -0.000 -0.276) 6.627 7.501 ( 0.312 -0.000 9.571) 9.576 7.604 ( -7.538 -0.000 7.863) 10.892 7.617 ( 11.455 0.000 0.685) 11.476 7.778 ( -3.132 -0.000 9.755) 10.246 7.886 ( 10.589 0.000 -3.611) 11.188 8.034 ( -0.492 -0.000 4.038) 4.068 8.077 ( -12.340 0.000 -15.142) 19.534 8.121 ( -3.834 -0.000 6.881) 7.877 8.284 ( 6.282 0.000 -5.557) 8.387 8.514 ( -3.613 -0.000 -0.394) 3.634 8.523 ( 3.445 0.000 -7.918) 8.635 8.797 ( -1.254 0.000 -12.886) 12.947 8.934 ( 7.846 -0.000 18.165) 19.787 8.979 ( -1.087 0.000 -3.890) 4.039 9.190 ( 7.660 0.000 0.234) 7.664 9.231 ( 8.499 0.000 0.393) 8.508 9.417 ( 2.839 -0.000 3.677) 4.645 9.525 ( -23.231 -0.000 -3.264) 23.460 9.637 ( 3.624 0.000 -7.618) 8.436 9.643 ( -14.328 -0.000 0.809) 14.351 9.708 ( 18.493 0.000 -7.645) 20.011 9.979 ( 6.091 -0.000 39.168) 39.639 10.321 ( -3.065 0.000 -10.704) 11.134 10.455 ( -0.715 -0.000 -0.656) 0.970 10.623 ( 8.347 0.000 -1.734) 8.525 10.711 ( 0.260 -0.000 3.608) 3.617 10.719 ( -5.751 -0.000 2.631) 6.324 10.876 ( 0.102 -0.000 0.729) 0.736 10.912 ( -31.255 -0.000 -0.397) 31.258 10.962 ( -8.089 -0.000 -0.965) 8.147 10.974 ( -6.864 -0.000 3.142) 7.549 11.312 ( 24.865 0.000 -3.107) 25.059 11.433 ( 9.642 0.000 -2.874) 10.061 11.591 ( 10.690 0.000 -3.479) 11.242 11.675 ( 2.532 0.000 -0.427) 2.567 11.848 ( -2.658 0.000 -14.199) 14.446 11.878 ( 6.706 0.000 4.021) 7.819 12.192 ( 3.420 0.000 -1.010) 3.566 12.376 ( 3.101 -0.000 6.121) 6.862 12.444 ( 2.956 0.000 -8.014) 8.541 12.619 ( 9.410 0.000 -4.695) 10.516 12.643 ( 6.550 0.000 -9.982) 11.938 12.732 ( 4.945 0.000 -5.249) 7.211 12.812 ( 3.391 0.000 2.698) 4.334 12.844 ( 7.380 0.000 6.485) 9.825 12.922 ( 2.423 0.000 0.012) 2.423 12.945 ( 1.433 0.000 -9.970) 10.073 13.020 ( 8.087 0.000 -0.572) 8.107 13.047 ( 2.191 -0.000 4.949) 5.413 13.242 ( 1.999 0.000 -8.770) 8.995 13.296 ( 10.810 0.000 -5.651) 12.198 13.353 ( -2.548 0.000 -5.830) 6.362 13.465 ( 1.219 -0.000 3.671) 3.868 13.516 ( 4.029 0.000 2.779) 4.894 13.520 ( -3.219 -0.000 0.051) 3.219 13.650 ( -12.333 -0.000 2.067) 12.505 13.772 ( 1.998 -0.000 9.748) 9.951 13.811 ( -5.600 -0.000 -1.645) 5.836 14.072 ( -10.349 -0.000 4.001) 11.096 14.133 ( -5.067 -0.000 1.062) 5.177 14.183 ( -3.338 -0.000 4.985) 5.999 14.299 ( -10.169 -0.000 0.797) 10.200 14.470 ( -5.046 -0.000 0.320) 5.056 14.773 ( 7.047 0.000 0.247) 7.051 14.840 ( 2.259 0.000 -0.668) 2.356 14.905 ( 0.549 -0.000 2.451) 2.512 14.981 ( -1.512 -0.000 -1.264) 1.971 15.034 ( 3.338 0.000 2.459) 4.146 15.065 ( -4.290 0.000 -6.193) 7.534 15.107 ( 0.395 -0.000 4.213) 4.232 15.200 ( -1.325 -0.000 1.665) 2.128 15.211 ( 1.313 0.000 -0.177) 1.324 15.226 ( -3.841 -0.000 3.565) 5.240 15.229 ( -0.813 0.000 -4.424) 4.498 15.704 ( 8.142 0.000 -0.206) 8.144 15.760 ( 1.161 0.000 -2.388) 2.655 15.865 ( 0.957 0.000 -4.167) 4.275 15.885 ( -3.981 -0.000 7.332) 8.343 15.946 ( 0.854 0.000 0.603) 1.045 16.101 ( 2.000 -0.000 3.682) 4.190 16.271 ( -13.269 -0.000 -5.642) 14.419 16.599 ( 1.446 0.000 0.503) 1.531 16.680 ( -0.077 -0.000 2.886) 2.887 16.793 ( -7.298 -0.000 0.689) 7.331 16.910 ( -10.687 -0.000 6.191) 12.351 17.061 ( -6.207 -0.000 -1.873) 6.484 17.090 ( -4.195 -0.000 4.686) 6.290 17.255 ( -12.162 -0.000 7.470) 14.273 17.395 ( -7.968 -0.000 6.496) 10.280 18.597 ( 15.621 0.000 -4.938) 16.383 18.699 ( 9.574 0.000 -11.589) 15.032 18.826 ( 7.866 0.000 -3.794) 8.733 18.874 ( 9.562 0.000 -4.700) 10.655 19.024 ( 8.553 0.000 6.748) 10.895 19.209 ( -5.204 -0.000 -5.133) 7.309 ======================= Grid point 152 (23/24) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.090 ( 11.150 11.150 -11.150) 19.312 4.219 ( 2.614 -1.408 -18.703) 18.938 4.219 ( 10.659 14.681 5.430) 18.938 4.651 ( 0.102 -3.785 -15.652) 16.103 4.651 ( 7.877 11.764 7.673) 16.103 4.933 ( 9.994 9.994 -9.994) 17.310 5.441 ( -2.238 -5.543 -10.985) 12.506 5.441 ( 4.373 7.679 8.849) 12.506 5.442 ( -13.899 -13.899 13.899) 24.074 5.657 ( -10.426 -12.571 1.843) 16.435 5.657 ( -6.134 -3.988 14.717) 16.435 5.854 ( -7.324 -7.324 7.324) 12.686 6.169 ( -5.155 -5.571 3.488) 8.353 6.169 ( -4.321 -3.905 5.988) 8.353 6.187 ( -7.568 -7.568 7.568) 13.107 6.399 ( -8.250 -9.311 4.002) 13.068 6.399 ( -6.126 -5.064 10.373) 13.068 6.438 ( -9.646 -9.646 9.646) 16.707 6.681 ( 4.531 1.628 -16.141) 16.843 6.681 ( 10.336 13.238 1.274) 16.843 6.795 ( 10.111 10.111 -10.111) 17.513 6.899 ( 1.128 -3.868 -21.115) 21.496 6.899 ( 11.121 16.118 8.865) 21.496 7.330 ( -3.195 -3.195 3.195) 5.534 7.459 ( -5.675 -7.169 -0.301) 9.149 7.459 ( -2.687 -1.193 8.664) 9.149 7.718 ( -6.303 -9.033 -4.615) 11.942 7.718 ( -0.844 1.885 11.762) 11.942 7.747 ( -6.319 -6.319 6.319) 10.944 7.912 ( 1.463 -0.964 -11.168) 11.305 7.912 ( 6.315 8.742 3.390) 11.305 7.952 ( 1.546 1.546 -1.546) 2.677 8.241 ( 0.191 -2.122 -9.445) 9.683 8.241 ( 4.818 7.132 4.436) 9.683 8.605 ( -1.188 -1.188 1.188) 2.058 8.673 ( 3.862 2.069 -11.033) 11.871 8.673 ( 7.447 9.240 -0.277) 11.871 8.731 ( 6.256 6.256 -6.256) 10.836 9.165 ( -9.733 -13.049 -3.533) 16.658 9.165 ( -3.100 0.217 16.366) 16.658 9.241 ( 6.972 6.972 -6.972) 12.076 9.433 ( -3.927 -5.168 -1.035) 6.573 9.433 ( -1.446 -0.205 6.409) 6.573 9.464 ( -1.909 -1.909 1.909) 3.307 9.858 ( 9.770 9.770 -9.770) 16.923 10.034 ( -11.486 -15.560 -4.807) 19.929 10.034 ( -3.339 0.734 19.633) 19.929 10.039 ( -8.500 -8.500 8.500) 14.723 10.461 ( -3.367 -4.427 -0.873) 5.630 10.461 ( -1.247 -0.187 5.487) 5.630 10.688 ( 0.819 0.819 -0.819) 1.419 10.739 ( -0.161 -0.161 0.161) 0.279 10.837 ( -2.667 -4.302 -3.876) 6.375 10.837 ( 0.604 2.240 5.938) 6.375 10.900 ( -3.614 -3.983 2.140) 5.788 10.900 ( -2.877 -2.509 4.351) 5.788 11.514 ( 7.755 7.647 -8.188) 13.626 11.514 ( 7.972 8.080 -7.539) 13.626 11.696 ( 0.501 0.501 -0.501) 0.867 11.805 ( 3.149 1.540 -9.588) 10.209 11.805 ( 6.369 7.978 0.070) 10.209 11.823 ( 6.161 6.161 -6.161) 10.672 12.253 ( 2.134 2.134 -2.134) 3.696 12.432 ( -2.495 -3.265 -0.585) 4.150 12.432 ( -0.955 -0.185 4.035) 4.150 12.645 ( 5.943 5.943 -5.943) 10.294 12.681 ( 7.440 7.440 -7.440) 12.887 12.836 ( 2.790 2.073 -5.657) 6.640 12.836 ( 4.224 4.940 -1.356) 6.640 12.924 ( 0.618 0.429 -1.375) 1.567 12.924 ( 0.997 1.186 -0.239) 1.567 12.925 ( -0.745 -0.745 0.745) 1.291 13.039 ( 0.063 -1.283 -5.448) 5.597 13.039 ( 2.755 4.101 2.629) 5.597 13.243 ( -2.841 -2.841 2.841) 4.921 13.344 ( 8.457 8.457 -8.457) 14.648 13.454 ( 1.202 -0.019 -6.083) 6.200 13.454 ( 3.642 4.863 1.239) 6.200 13.525 ( 0.033 -0.993 -4.138) 4.256 13.525 ( 2.086 3.112 2.019) 4.256 13.559 ( 0.973 0.973 -0.973) 1.686 13.824 ( -5.064 -6.647 -1.269) 8.453 13.824 ( -1.897 -0.314 8.231) 8.453 13.901 ( -5.885 -5.885 5.885) 10.192 14.096 ( -1.475 -1.475 1.475) 2.556 14.193 ( -5.723 -6.275 3.513) 9.191 14.193 ( -4.618 -4.065 6.828) 9.191 14.419 ( -1.722 -1.722 1.722) 2.983 14.858 ( 1.213 0.225 -5.166) 5.311 14.858 ( 3.189 4.178 0.763) 5.311 14.939 ( -1.734 -2.371 -0.815) 3.049 14.939 ( -0.460 0.178 3.009) 3.049 14.959 ( -0.364 -0.364 0.364) 0.631 15.103 ( -2.376 -2.376 2.376) 4.116 15.144 ( -2.845 -3.603 -0.186) 4.594 15.144 ( -1.330 -0.572 4.360) 4.594 15.214 ( 0.251 -0.149 -1.851) 1.874 15.214 ( 1.051 1.451 0.549) 1.874 15.215 ( 1.310 1.310 -1.310) 2.269 15.734 ( -0.776 -0.776 0.776) 1.345 15.811 ( 1.569 0.734 -4.909) 5.206 15.811 ( 3.239 4.074 0.100) 5.206 15.897 ( -4.102 -4.102 4.102) 7.105 16.049 ( -0.283 -1.915 -6.247) 6.540 16.049 ( 2.982 4.615 3.548) 6.540 16.139 ( -3.073 -3.073 3.073) 5.323 16.664 ( -1.267 -2.342 -3.034) 4.037 16.664 ( 0.884 1.959 3.418) 4.037 16.763 ( -6.742 -8.236 0.767) 10.672 16.763 ( -3.754 -2.261 9.730) 10.672 17.067 ( -4.432 -4.823 2.871) 7.152 17.067 ( -3.652 -3.261 5.213) 7.152 17.100 ( -2.862 -2.862 2.862) 4.956 17.353 ( -6.227 -6.227 6.227) 10.786 18.755 ( 7.286 6.639 -9.876) 13.954 18.755 ( 8.581 9.229 -5.991) 13.954 18.813 ( 6.223 6.223 -6.223) 10.778 19.053 ( 1.469 1.469 -1.469) 2.545 19.097 ( -0.519 -1.661 -4.048) 4.406 19.097 ( 1.765 2.906 2.803) 4.406 ======================= Grid point 208 (24/24) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.195 ( 27.142 0.000 0.000) 27.142 4.237 ( 36.676 0.000 0.000) 36.676 4.467 ( -8.527 -0.000 -0.000) 8.527 4.818 ( -6.604 -0.000 -0.000) 6.604 4.823 ( -7.247 -0.000 -0.000) 7.247 5.023 ( -12.309 -0.000 -0.000) 12.309 5.268 ( 0.757 0.000 0.000) 0.757 5.295 ( 3.592 0.000 0.000) 3.592 5.377 ( -6.152 -0.000 -0.000) 6.152 5.433 ( 7.482 0.000 0.000) 7.482 5.681 ( -20.519 -0.000 -0.000) 20.519 5.769 ( -24.898 -0.000 -0.000) 24.898 6.005 ( -3.069 -0.000 -0.000) 3.069 6.035 ( -5.752 -0.000 -0.000) 5.752 6.115 ( -12.938 -0.000 -0.000) 12.938 6.262 ( 0.977 0.000 0.000) 0.977 6.306 ( -5.943 -0.000 -0.000) 5.943 6.345 ( -9.985 -0.000 -0.000) 9.985 6.730 ( 47.239 0.000 0.000) 47.239 6.749 ( 17.788 0.000 0.000) 17.788 6.952 ( -1.945 -0.000 -0.000) 1.945 7.228 ( -3.652 -0.000 -0.000) 3.652 7.253 ( 1.419 0.000 0.000) 1.419 7.279 ( -1.926 -0.000 -0.000) 1.926 7.299 ( -5.315 -0.000 -0.000) 5.315 7.306 ( -4.089 -0.000 -0.000) 4.089 7.454 ( -1.200 -0.000 -0.000) 1.200 7.525 ( -12.137 -0.000 -0.000) 12.137 7.745 ( -22.308 -0.000 -0.000) 22.308 7.893 ( 16.587 0.000 0.000) 16.587 8.028 ( -0.420 -0.000 -0.000) 0.420 8.077 ( -6.997 -0.000 -0.000) 6.997 8.269 ( 25.765 0.000 0.000) 25.765 8.459 ( 11.436 0.000 0.000) 11.436 8.568 ( 1.889 0.000 0.000) 1.889 8.761 ( 2.707 0.000 0.000) 2.707 8.781 ( 9.397 0.000 0.000) 9.397 8.903 ( -2.247 -0.000 -0.000) 2.247 8.923 ( -4.564 -0.000 -0.000) 4.564 9.120 ( -29.061 -0.000 -0.000) 29.061 9.332 ( 5.190 0.000 0.000) 5.190 9.362 ( 6.580 0.000 0.000) 6.580 9.383 ( -1.411 -0.000 -0.000) 1.411 9.472 ( -10.660 -0.000 -0.000) 10.660 9.679 ( 8.512 0.000 0.000) 8.512 9.737 ( 1.049 0.000 0.000) 1.049 10.042 ( 14.528 0.000 0.000) 14.528 10.122 ( -42.495 -0.000 -0.000) 42.495 10.435 ( 3.974 0.000 0.000) 3.974 10.492 ( -1.304 -0.000 -0.000) 1.304 10.667 ( -0.427 -0.000 -0.000) 0.427 10.745 ( 3.742 0.000 0.000) 3.742 10.767 ( 0.051 0.000 0.000) 0.051 10.842 ( -1.672 -0.000 -0.000) 1.672 10.857 ( -9.216 -0.000 -0.000) 9.216 10.863 ( -4.558 -0.000 -0.000) 4.558 11.625 ( 10.541 0.000 0.000) 10.541 11.653 ( 10.130 0.000 0.000) 10.130 11.704 ( 0.991 0.000 0.000) 0.991 11.811 ( 17.787 0.000 0.000) 17.787 11.941 ( 5.122 0.000 0.000) 5.122 11.979 ( 0.457 0.000 0.000) 0.457 12.291 ( 7.630 0.000 0.000) 7.630 12.348 ( 1.657 0.000 0.000) 1.657 12.440 ( -7.579 -0.000 -0.000) 7.579 12.763 ( -2.480 -0.000 -0.000) 2.480 12.770 ( 6.071 0.000 0.000) 6.071 12.855 ( 8.101 0.000 0.000) 8.101 12.874 ( 4.153 0.000 0.000) 4.153 12.888 ( 2.489 0.000 0.000) 2.489 12.969 ( -4.882 -0.000 -0.000) 4.882 12.983 ( -6.104 -0.000 -0.000) 6.104 12.998 ( 9.928 0.000 0.000) 9.928 13.093 ( 0.004 0.000 0.000) 0.004 13.154 ( -8.710 -0.000 -0.000) 8.710 13.461 ( 3.687 0.000 0.000) 3.687 13.504 ( -2.497 -0.000 -0.000) 2.497 13.518 ( 8.602 0.000 0.000) 8.602 13.531 ( 9.709 0.000 0.000) 9.709 13.567 ( 4.565 0.000 0.000) 4.565 13.637 ( 10.092 0.000 0.000) 10.092 13.719 ( 1.712 0.000 0.000) 1.712 13.760 ( -3.010 -0.000 -0.000) 3.010 13.857 ( -13.409 -0.000 -0.000) 13.409 14.064 ( -2.729 -0.000 -0.000) 2.729 14.074 ( -3.693 -0.000 -0.000) 3.693 14.138 ( -10.350 -0.000 -0.000) 10.350 14.387 ( -4.469 -0.000 -0.000) 4.469 14.880 ( 1.205 0.000 0.000) 1.205 14.882 ( 0.298 0.000 0.000) 0.298 14.887 ( 8.092 0.000 0.000) 8.092 14.957 ( -7.614 -0.000 -0.000) 7.614 14.984 ( -1.450 -0.000 -0.000) 1.450 15.055 ( -1.086 -0.000 -0.000) 1.086 15.072 ( -3.255 -0.000 -0.000) 3.255 15.110 ( -5.511 -0.000 -0.000) 5.511 15.209 ( 4.659 0.000 0.000) 4.659 15.243 ( 0.750 0.000 0.000) 0.750 15.254 ( -0.804 -0.000 -0.000) 0.804 15.702 ( -3.491 -0.000 -0.000) 3.491 15.830 ( 5.827 0.000 0.000) 5.827 15.857 ( 2.318 0.000 0.000) 2.318 15.878 ( -1.119 -0.000 -0.000) 1.119 16.011 ( 6.020 0.000 0.000) 6.020 16.070 ( -1.111 -0.000 -0.000) 1.111 16.141 ( -10.221 -0.000 -0.000) 10.221 16.629 ( 2.967 0.000 0.000) 2.967 16.644 ( -0.045 -0.000 -0.000) 0.045 16.696 ( -5.215 -0.000 -0.000) 5.215 16.716 ( -8.987 -0.000 -0.000) 8.987 17.006 ( -2.969 -0.000 -0.000) 2.969 17.007 ( -3.284 -0.000 -0.000) 3.284 17.046 ( -7.982 -0.000 -0.000) 7.982 17.269 ( -3.286 -0.000 -0.000) 3.286 18.844 ( 13.130 0.000 0.000) 13.130 18.934 ( 6.404 0.000 0.000) 6.404 18.947 ( 4.609 0.000 0.000) 4.609 19.025 ( 5.156 0.000 0.000) 5.156 19.032 ( 4.218 0.000 0.000) 4.218 19.157 ( -7.310 -0.000 -0.000) 7.310 =================== 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 3/41160 10.0 261.039 261.039 261.039 -0.000 0.000 0.000 3/41160 20.0 1295.919 1295.919 1295.919 -0.000 0.000 0.000 3/41160 30.0 1294.401 1294.401 1294.401 -0.000 -0.000 0.000 3/41160 40.0 825.981 825.981 825.981 -0.000 -0.000 0.000 3/41160 50.0 489.724 489.724 489.724 -0.000 -0.000 0.000 3/41160 60.0 305.120 305.120 305.120 -0.000 -0.000 0.000 3/41160 70.0 202.903 202.903 202.903 -0.000 -0.000 0.000 3/41160 80.0 142.646 142.646 142.646 -0.000 -0.000 0.000 3/41160 90.0 104.949 104.949 104.949 -0.000 -0.000 0.000 3/41160 100.0 80.196 80.196 80.196 -0.000 -0.000 0.000 3/41160 110.0 63.282 63.282 63.282 -0.000 -0.000 0.000 3/41160 120.0 51.327 51.327 51.327 -0.000 -0.000 0.000 3/41160 130.0 42.624 42.624 42.624 -0.000 0.000 0.000 3/41160 140.0 36.119 36.119 36.119 -0.000 0.000 0.000 3/41160 150.0 31.143 31.143 31.143 -0.000 0.000 0.000 3/41160 160.0 27.256 27.256 27.256 -0.000 0.000 0.000 3/41160 170.0 24.161 24.161 24.161 -0.000 0.000 0.000 3/41160 180.0 21.656 21.656 21.656 -0.000 0.000 0.000 3/41160 190.0 19.597 19.597 19.597 -0.000 0.000 0.000 3/41160 200.0 17.883 17.883 17.883 -0.000 0.000 0.000 3/41160 210.0 16.437 16.437 16.437 -0.000 0.000 0.000 3/41160 220.0 15.204 15.204 15.204 -0.000 0.000 0.000 3/41160 230.0 14.142 14.142 14.142 -0.000 0.000 0.000 3/41160 240.0 13.220 13.220 13.220 -0.000 0.000 0.000 3/41160 250.0 12.412 12.412 12.412 -0.000 0.000 0.000 3/41160 260.0 11.699 11.699 11.699 -0.000 0.000 0.000 3/41160 270.0 11.065 11.065 11.065 -0.000 0.000 0.000 3/41160 280.0 10.499 10.499 10.499 -0.000 0.000 0.000 3/41160 290.0 9.989 9.989 9.989 -0.000 0.000 0.000 3/41160 300.0 9.529 9.529 9.529 -0.000 0.000 0.000 3/41160 310.0 9.111 9.111 9.111 -0.000 0.000 0.000 3/41160 320.0 8.729 8.729 8.729 -0.000 0.000 0.000 3/41160 330.0 8.380 8.380 8.380 -0.000 0.000 0.000 3/41160 340.0 8.059 8.059 8.059 -0.000 0.000 0.000 3/41160 350.0 7.763 7.763 7.763 -0.000 0.000 0.000 3/41160 360.0 7.489 7.489 7.489 -0.000 0.000 0.000 3/41160 370.0 7.234 7.234 7.234 -0.000 0.000 0.000 3/41160 380.0 6.997 6.997 6.997 -0.000 0.000 0.000 3/41160 390.0 6.776 6.776 6.776 -0.000 0.000 0.000 3/41160 400.0 6.569 6.569 6.569 -0.000 0.000 0.000 3/41160 410.0 6.376 6.376 6.376 -0.000 0.000 0.000 3/41160 420.0 6.193 6.193 6.193 -0.000 0.000 0.000 3/41160 430.0 6.022 6.022 6.022 -0.000 0.000 0.000 3/41160 440.0 5.860 5.860 5.860 -0.000 0.000 0.000 3/41160 450.0 5.707 5.707 5.707 -0.000 0.000 0.000 3/41160 460.0 5.562 5.562 5.562 -0.000 0.000 0.000 3/41160 470.0 5.425 5.425 5.425 -0.000 0.000 0.000 3/41160 480.0 5.295 5.295 5.295 -0.000 0.000 0.000 3/41160 490.0 5.171 5.171 5.171 -0.000 0.000 0.000 3/41160 500.0 5.053 5.053 5.053 -0.000 0.000 0.000 3/41160 510.0 4.941 4.941 4.941 -0.000 0.000 0.000 3/41160 520.0 4.833 4.833 4.833 -0.000 0.000 0.000 3/41160 530.0 4.731 4.731 4.731 -0.000 0.000 0.000 3/41160 540.0 4.633 4.633 4.633 -0.000 0.000 0.000 3/41160 550.0 4.539 4.539 4.539 -0.000 0.000 0.000 3/41160 560.0 4.449 4.449 4.449 -0.000 0.000 0.000 3/41160 570.0 4.362 4.362 4.362 -0.000 0.000 0.000 3/41160 580.0 4.279 4.279 4.279 -0.000 0.000 0.000 3/41160 590.0 4.199 4.199 4.199 -0.000 0.000 0.000 3/41160 600.0 4.123 4.123 4.123 -0.000 0.000 0.000 3/41160 610.0 4.049 4.049 4.049 -0.000 0.000 0.000 3/41160 620.0 3.978 3.978 3.978 -0.000 0.000 0.000 3/41160 630.0 3.909 3.909 3.909 -0.000 0.000 0.000 3/41160 640.0 3.843 3.843 3.843 -0.000 0.000 0.000 3/41160 650.0 3.779 3.779 3.779 -0.000 0.000 0.000 3/41160 660.0 3.717 3.717 3.717 -0.000 0.000 0.000 3/41160 670.0 3.658 3.658 3.658 -0.000 0.000 0.000 3/41160 680.0 3.600 3.600 3.600 -0.000 0.000 0.000 3/41160 690.0 3.544 3.544 3.544 -0.000 0.000 0.000 3/41160 700.0 3.490 3.490 3.490 -0.000 0.000 0.000 3/41160 710.0 3.437 3.437 3.437 -0.000 0.000 0.000 3/41160 720.0 3.386 3.386 3.386 -0.000 0.000 0.000 3/41160 730.0 3.337 3.337 3.337 -0.000 0.000 0.000 3/41160 740.0 3.289 3.289 3.289 -0.000 0.000 0.000 3/41160 750.0 3.243 3.243 3.243 -0.000 0.000 0.000 3/41160 760.0 3.198 3.198 3.198 -0.000 0.000 0.000 3/41160 770.0 3.154 3.154 3.154 -0.000 0.000 0.000 3/41160 780.0 3.111 3.111 3.111 -0.000 0.000 0.000 3/41160 790.0 3.070 3.070 3.070 -0.000 0.000 0.000 3/41160 800.0 3.029 3.029 3.029 -0.000 0.000 0.000 3/41160 810.0 2.990 2.990 2.990 -0.000 0.000 0.000 3/41160 820.0 2.952 2.952 2.952 -0.000 0.000 0.000 3/41160 830.0 2.915 2.915 2.915 -0.000 0.000 0.000 3/41160 840.0 2.878 2.878 2.878 -0.000 0.000 0.000 3/41160 850.0 2.843 2.843 2.843 -0.000 0.000 0.000 3/41160 860.0 2.808 2.808 2.808 -0.000 0.000 0.000 3/41160 870.0 2.775 2.775 2.775 -0.000 0.000 0.000 3/41160 880.0 2.742 2.742 2.742 -0.000 0.000 0.000 3/41160 890.0 2.710 2.710 2.710 -0.000 0.000 0.000 3/41160 900.0 2.678 2.678 2.678 -0.000 0.000 0.000 3/41160 910.0 2.648 2.648 2.648 -0.000 0.000 0.000 3/41160 920.0 2.618 2.618 2.618 -0.000 0.000 0.000 3/41160 930.0 2.589 2.589 2.589 -0.000 0.000 0.000 3/41160 940.0 2.560 2.560 2.560 -0.000 0.000 0.000 3/41160 950.0 2.532 2.532 2.532 -0.000 0.000 0.000 3/41160 960.0 2.505 2.505 2.505 -0.000 0.000 0.000 3/41160 970.0 2.478 2.478 2.478 -0.000 0.000 0.000 3/41160 980.0 2.452 2.452 2.452 -0.000 0.000 0.000 3/41160 990.0 2.427 2.427 2.427 -0.000 0.000 0.000 3/41160 1000.0 2.402 2.402 2.402 -0.000 0.000 0.000 3/41160 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:58:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|