----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:23:33]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.130573489999999 5.130573489999999 5.130573489999999 b 5.130573489999999 -5.130573489999999 5.130573489999999 c 5.130573489999999 5.130573489999999 -5.130573489999999 Atomic positions (fractional): *1 Si 0.75000000000000 0.87500000000000 0.12500000000000 28.085 2 Si 0.87500000000000 0.12500000000000 0.75000000000000 28.085 3 Si 0.37500000000000 0.25000000000000 0.62500000000000 28.085 4 Si 0.25000000000000 0.62500000000000 0.37500000000000 28.085 5 Si 0.12500000000000 0.75000000000000 0.87500000000000 28.085 6 Si 0.62500000000000 0.37500000000000 0.25000000000000 28.085 *7 Bi 0.50000000000000 0.00000000000000 0.33844503726204 208.980 8 Bi 0.16155496273796 0.16155496273796 0.16155496273796 208.980 9 Bi 0.66155496273796 0.66155496273796 0.66155496273796 208.980 10 Bi 0.00000000000000 0.83844503726204 0.50000000000000 208.980 11 Bi 0.83844503726204 0.50000000000000 0.00000000000000 208.980 12 Bi 0.33844503726204 0.50000000000000 0.00000000000000 208.980 13 Bi 0.50000000000000 0.00000000000000 0.83844503726204 208.980 14 Bi 0.00000000000000 0.33844503726204 0.50000000000000 208.980 *15 O 0.84087465455198 0.15001848843501 0.56874005287203 15.999 16 O 0.77213460167995 0.58127843556298 0.43125994712797 15.999 17 O 0.19085616611696 0.41872156443702 0.34998151156499 15.999 18 O 0.06874005287203 0.65001848843501 0.34087465455197 15.999 19 O 0.15001848843501 0.56874005287203 0.84087465455197 15.999 20 O 0.15912534544803 0.80914383388304 0.72786539832005 15.999 21 O 0.84998151156499 0.91872156443702 0.69085616611696 15.999 22 O 0.91872156443702 0.69085616611696 0.84998151156499 15.999 23 O 0.41872156443702 0.34998151156499 0.19085616611697 15.999 24 O 0.72786539832005 0.15912534544803 0.80914383388304 15.999 25 O 0.65912534544803 0.22786539832005 0.30914383388304 15.999 26 O 0.34998151156499 0.19085616611697 0.41872156443702 15.999 27 O 0.80914383388304 0.72786539832005 0.15912534544803 15.999 28 O 0.65001848843501 0.34087465455197 0.06874005287203 15.999 29 O 0.34087465455197 0.06874005287203 0.65001848843501 15.999 30 O 0.69085616611696 0.84998151156499 0.91872156443702 15.999 31 O 0.58127843556298 0.43125994712797 0.77213460167995 15.999 32 O 0.27213460167995 0.93125994712797 0.08127843556298 15.999 33 O 0.22786539832005 0.30914383388304 0.65912534544803 15.999 34 O 0.43125994712797 0.77213460167995 0.58127843556298 15.999 35 O 0.08127843556298 0.27213460167995 0.93125994712797 15.999 36 O 0.56874005287203 0.84087465455197 0.15001848843501 15.999 37 O 0.93125994712797 0.08127843556298 0.27213460167995 15.999 38 O 0.30914383388304 0.65912534544803 0.22786539832005 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.261146979999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.261146979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.261146979999998 Atomic positions (fractional): *1 Si 0.12500000000000 0.00000000000000 0.75000000000000 28.085 > 1 2 Si 0.50000000000000 0.25000000000000 0.62500000000000 28.085 > 2 3 Si 0.25000000000000 0.37500000000000 0.00000000000000 28.085 > 3 4 Si 0.87500000000000 0.50000000000000 0.75000000000000 28.085 > 4 5 Si 0.75000000000000 0.12500000000000 0.00000000000000 28.085 > 5 6 Si 0.00000000000000 0.25000000000000 0.37500000000000 28.085 > 6 7 Si 0.62500000000000 0.50000000000000 0.25000000000000 28.085 > 1 8 Si 0.00000000000000 0.75000000000000 0.12500000000000 28.085 > 2 9 Si 0.75000000000000 0.87500000000000 0.50000000000000 28.085 > 3 10 Si 0.37500000000000 0.00000000000000 0.25000000000000 28.085 > 4 11 Si 0.25000000000000 0.62500000000000 0.50000000000000 28.085 > 5 12 Si 0.50000000000000 0.75000000000000 0.87500000000000 28.085 > 6 *13 Bi 0.41922251863102 0.91922251863102 0.58077748136898 208.980 > 7 14 Bi 0.08077748136898 0.08077748136898 0.08077748136898 208.980 > 8 15 Bi 0.33077748136898 0.33077748136898 0.33077748136898 208.980 > 9 16 Bi 0.16922251863102 0.33077748136898 0.66922251863102 208.980 > 10 17 Bi 0.83077748136898 0.16922251863102 0.66922251863102 208.980 > 11 18 Bi 0.08077748136898 0.91922251863102 0.41922251863102 208.980 > 12 19 Bi 0.16922251863102 0.66922251863102 0.83077748136898 208.980 > 13 20 Bi 0.41922251863102 0.08077748136898 0.91922251863102 208.980 > 14 21 Bi 0.91922251863102 0.41922251863102 0.08077748136898 208.980 > 7 22 Bi 0.58077748136898 0.58077748136898 0.58077748136898 208.980 > 8 23 Bi 0.83077748136898 0.83077748136898 0.83077748136898 208.980 > 9 24 Bi 0.66922251863102 0.83077748136898 0.16922251863102 208.980 > 10 25 Bi 0.33077748136898 0.66922251863102 0.16922251863102 208.980 > 11 26 Bi 0.58077748136898 0.41922251863102 0.91922251863102 208.980 > 12 27 Bi 0.66922251863102 0.16922251863102 0.33077748136898 208.980 > 13 28 Bi 0.91922251863102 0.58077748136898 0.41922251863102 208.980 > 14 *29 O 0.43894194337753 0.12979810949450 0.71107654505748 15.999 > 15 30 O 0.12020189050551 0.31105805662247 0.46107654505748 15.999 > 16 31 O 0.78892345494252 0.56105805662247 0.62979810949449 15.999 > 17 32 O 0.96107654505748 0.37979810949449 0.68894194337753 15.999 > 18 33 O 0.62979810949449 0.21107654505748 0.93894194337753 15.999 > 19 34 O 0.18894194337753 0.53892345494252 0.62020189050551 15.999 > 20 35 O 0.37979810949449 0.31105805662247 0.53892345494252 15.999 > 21 36 O 0.81105805662247 0.03892345494252 0.87979810949449 15.999 > 22 37 O 0.06105805662247 0.12979810949450 0.28892345494252 15.999 > 23 38 O 0.12020189050551 0.68894194337753 0.03892345494252 15.999 > 24 39 O 0.43894194337753 0.87020189050551 0.78892345494252 15.999 > 25 40 O 0.12979810949450 0.28892345494252 0.06105805662247 15.999 > 26 41 O 0.03892345494252 0.12020189050551 0.68894194337753 15.999 > 27 42 O 0.87979810949449 0.18894194337753 0.46107654505748 15.999 > 28 43 O 0.18894194337753 0.46107654505748 0.87979810949449 15.999 > 29 44 O 0.53892345494252 0.37979810949449 0.31105805662247 15.999 > 30 45 O 0.31105805662247 0.46107654505748 0.12020189050551 15.999 > 31 46 O 0.37020189050551 0.71107654505748 0.56105805662247 15.999 > 32 47 O 0.37020189050551 0.28892345494252 0.93894194337753 15.999 > 33 48 O 0.96107654505748 0.62020189050551 0.81105805662247 15.999 > 34 49 O 0.56105805662247 0.37020189050551 0.71107654505748 15.999 > 35 50 O 0.21107654505748 0.93894194337753 0.62979810949449 15.999 > 36 51 O 0.21107654505748 0.06105805662247 0.87020189050551 15.999 > 37 52 O 0.28892345494252 0.93894194337753 0.37020189050551 15.999 > 38 53 O 0.93894194337753 0.62979810949449 0.21107654505748 15.999 > 15 54 O 0.62020189050551 0.81105805662247 0.96107654505748 15.999 > 16 55 O 0.28892345494252 0.06105805662247 0.12979810949450 15.999 > 17 56 O 0.46107654505748 0.87979810949449 0.18894194337753 15.999 > 18 57 O 0.12979810949450 0.71107654505748 0.43894194337753 15.999 > 19 58 O 0.68894194337753 0.03892345494252 0.12020189050551 15.999 > 20 59 O 0.87979810949449 0.81105805662247 0.03892345494252 15.999 > 21 60 O 0.31105805662247 0.53892345494252 0.37979810949449 15.999 > 22 61 O 0.56105805662247 0.62979810949449 0.78892345494252 15.999 > 23 62 O 0.62020189050551 0.18894194337753 0.53892345494252 15.999 > 24 63 O 0.93894194337753 0.37020189050551 0.28892345494252 15.999 > 25 64 O 0.62979810949449 0.78892345494252 0.56105805662247 15.999 > 26 65 O 0.53892345494252 0.62020189050551 0.18894194337753 15.999 > 27 66 O 0.37979810949449 0.68894194337753 0.96107654505748 15.999 > 28 67 O 0.68894194337753 0.96107654505748 0.37979810949449 15.999 > 29 68 O 0.03892345494252 0.87979810949449 0.81105805662247 15.999 > 30 69 O 0.81105805662247 0.96107654505748 0.62020189050551 15.999 > 31 70 O 0.87020189050551 0.21107654505748 0.06105805662247 15.999 > 32 71 O 0.87020189050551 0.78892345494252 0.43894194337753 15.999 > 33 72 O 0.46107654505748 0.12020189050551 0.31105805662247 15.999 > 34 73 O 0.06105805662247 0.87020189050551 0.21107654505748 15.999 > 35 74 O 0.71107654505748 0.43894194337753 0.12979810949450 15.999 > 36 75 O 0.71107654505748 0.56105805662247 0.37020189050551 15.999 > 37 76 O 0.78892345494252 0.43894194337753 0.87020189050551 15.999 > 38 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.261146979999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.261146979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.261146979999998 Atomic positions (fractional): *1 Si 0.12500000000000 0.00000000000000 0.75000000000000 28.085 > 1 2 Si 0.50000000000000 0.25000000000000 0.62500000000000 28.085 > 2 3 Si 0.25000000000000 0.37500000000000 0.00000000000000 28.085 > 3 4 Si 0.87500000000000 0.50000000000000 0.75000000000000 28.085 > 4 5 Si 0.75000000000000 0.12500000000000 0.00000000000000 28.085 > 5 6 Si 0.00000000000000 0.25000000000000 0.37500000000000 28.085 > 6 7 Si 0.62500000000000 0.50000000000000 0.25000000000000 28.085 > 1 8 Si 0.00000000000000 0.75000000000000 0.12500000000000 28.085 > 2 9 Si 0.75000000000000 0.87500000000000 0.50000000000000 28.085 > 3 10 Si 0.37500000000000 0.00000000000000 0.25000000000000 28.085 > 4 11 Si 0.25000000000000 0.62500000000000 0.50000000000000 28.085 > 5 12 Si 0.50000000000000 0.75000000000000 0.87500000000000 28.085 > 6 *13 Bi 0.41922251863102 0.91922251863102 0.58077748136898 208.980 > 7 14 Bi 0.08077748136898 0.08077748136898 0.08077748136898 208.980 > 8 15 Bi 0.33077748136898 0.33077748136898 0.33077748136898 208.980 > 9 16 Bi 0.16922251863102 0.33077748136898 0.66922251863102 208.980 > 10 17 Bi 0.83077748136898 0.16922251863102 0.66922251863102 208.980 > 11 18 Bi 0.08077748136898 0.91922251863102 0.41922251863102 208.980 > 12 19 Bi 0.16922251863102 0.66922251863102 0.83077748136898 208.980 > 13 20 Bi 0.41922251863102 0.08077748136898 0.91922251863102 208.980 > 14 21 Bi 0.91922251863102 0.41922251863102 0.08077748136898 208.980 > 7 22 Bi 0.58077748136898 0.58077748136898 0.58077748136898 208.980 > 8 23 Bi 0.83077748136898 0.83077748136898 0.83077748136898 208.980 > 9 24 Bi 0.66922251863102 0.83077748136898 0.16922251863102 208.980 > 10 25 Bi 0.33077748136898 0.66922251863102 0.16922251863102 208.980 > 11 26 Bi 0.58077748136898 0.41922251863102 0.91922251863102 208.980 > 12 27 Bi 0.66922251863102 0.16922251863102 0.33077748136898 208.980 > 13 28 Bi 0.91922251863102 0.58077748136898 0.41922251863102 208.980 > 14 *29 O 0.43894194337753 0.12979810949450 0.71107654505748 15.999 > 15 30 O 0.12020189050551 0.31105805662247 0.46107654505748 15.999 > 16 31 O 0.78892345494252 0.56105805662247 0.62979810949449 15.999 > 17 32 O 0.96107654505748 0.37979810949449 0.68894194337753 15.999 > 18 33 O 0.62979810949449 0.21107654505748 0.93894194337753 15.999 > 19 34 O 0.18894194337753 0.53892345494252 0.62020189050551 15.999 > 20 35 O 0.37979810949449 0.31105805662247 0.53892345494252 15.999 > 21 36 O 0.81105805662247 0.03892345494252 0.87979810949449 15.999 > 22 37 O 0.06105805662247 0.12979810949450 0.28892345494252 15.999 > 23 38 O 0.12020189050551 0.68894194337753 0.03892345494252 15.999 > 24 39 O 0.43894194337753 0.87020189050551 0.78892345494252 15.999 > 25 40 O 0.12979810949450 0.28892345494252 0.06105805662247 15.999 > 26 41 O 0.03892345494252 0.12020189050551 0.68894194337753 15.999 > 27 42 O 0.87979810949449 0.18894194337753 0.46107654505748 15.999 > 28 43 O 0.18894194337753 0.46107654505748 0.87979810949449 15.999 > 29 44 O 0.53892345494252 0.37979810949449 0.31105805662247 15.999 > 30 45 O 0.31105805662247 0.46107654505748 0.12020189050551 15.999 > 31 46 O 0.37020189050551 0.71107654505748 0.56105805662247 15.999 > 32 47 O 0.37020189050551 0.28892345494252 0.93894194337753 15.999 > 33 48 O 0.96107654505748 0.62020189050551 0.81105805662247 15.999 > 34 49 O 0.56105805662247 0.37020189050551 0.71107654505748 15.999 > 35 50 O 0.21107654505748 0.93894194337753 0.62979810949449 15.999 > 36 51 O 0.21107654505748 0.06105805662247 0.87020189050551 15.999 > 37 52 O 0.28892345494252 0.93894194337753 0.37020189050551 15.999 > 38 53 O 0.93894194337753 0.62979810949449 0.21107654505748 15.999 > 15 54 O 0.62020189050551 0.81105805662247 0.96107654505748 15.999 > 16 55 O 0.28892345494252 0.06105805662247 0.12979810949450 15.999 > 17 56 O 0.46107654505748 0.87979810949449 0.18894194337753 15.999 > 18 57 O 0.12979810949450 0.71107654505748 0.43894194337753 15.999 > 19 58 O 0.68894194337753 0.03892345494252 0.12020189050551 15.999 > 20 59 O 0.87979810949449 0.81105805662247 0.03892345494252 15.999 > 21 60 O 0.31105805662247 0.53892345494252 0.37979810949449 15.999 > 22 61 O 0.56105805662247 0.62979810949449 0.78892345494252 15.999 > 23 62 O 0.62020189050551 0.18894194337753 0.53892345494252 15.999 > 24 63 O 0.93894194337753 0.37020189050551 0.28892345494252 15.999 > 25 64 O 0.62979810949449 0.78892345494252 0.56105805662247 15.999 > 26 65 O 0.53892345494252 0.62020189050551 0.18894194337753 15.999 > 27 66 O 0.37979810949449 0.68894194337753 0.96107654505748 15.999 > 28 67 O 0.68894194337753 0.96107654505748 0.37979810949449 15.999 > 29 68 O 0.03892345494252 0.87979810949449 0.81105805662247 15.999 > 30 69 O 0.81105805662247 0.96107654505748 0.62020189050551 15.999 > 31 70 O 0.87020189050551 0.21107654505748 0.06105805662247 15.999 > 32 71 O 0.87020189050551 0.78892345494252 0.43894194337753 15.999 > 33 72 O 0.46107654505748 0.12020189050551 0.31105805662247 15.999 > 34 73 O 0.06105805662247 0.87020189050551 0.21107654505748 15.999 > 35 74 O 0.71107654505748 0.43894194337753 0.12979810949450 15.999 > 36 75 O 0.71107654505748 0.56105805662247 0.37020189050551 15.999 > 37 76 O 0.78892345494252 0.43894194337753 0.87020189050551 15.999 > 38 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3464572 0.0000000 0.0000000 0.0000000 4.3464572 0.0000000 0.0000000 0.0000000 4.3464572 -------------------------- Born effective charges -------------------------- 1 Si 3.0320368 0.0000000 -0.0000000 0.0000000 3.8405561 0.1290557 -0.0000000 -0.1290557 3.8405561 2 Si 3.8405561 0.1290557 -0.0000000 -0.1290557 3.8405561 0.0000000 -0.0000000 0.0000000 3.0320368 3 Si 3.8405561 0.0000000 0.1290557 0.0000000 3.0320368 0.0000000 -0.1290557 0.0000000 3.8405561 4 Si 3.0320368 0.0000000 -0.0000000 0.0000000 3.8405561 -0.1290557 -0.0000000 0.1290557 3.8405561 5 Si 3.8405561 0.0000000 -0.1290557 0.0000000 3.0320368 0.0000000 0.1290557 0.0000000 3.8405561 6 Si 3.8405561 -0.1290557 -0.0000000 0.1290557 3.8405561 0.0000000 -0.0000000 0.0000000 3.0320368 7 Bi 4.3611983 -0.4438036 0.2420323 -0.2420323 4.3611983 0.4438036 0.4438036 0.2420323 4.3611983 8 Bi 4.3611983 -0.4438036 -0.2420323 -0.2420323 4.3611983 -0.4438036 -0.4438036 -0.2420323 4.3611983 9 Bi 4.3611983 -0.2420323 -0.4438036 -0.4438036 4.3611983 -0.2420323 -0.2420323 -0.4438036 4.3611983 10 Bi 4.3611983 0.2420323 -0.4438036 0.4438036 4.3611983 0.2420323 -0.2420323 0.4438036 4.3611983 11 Bi 4.3611983 0.2420323 0.4438036 0.4438036 4.3611983 -0.2420323 0.2420323 -0.4438036 4.3611983 12 Bi 4.3611983 0.4438036 0.2420323 0.2420323 4.3611983 -0.4438036 0.4438036 -0.2420323 4.3611983 13 Bi 4.3611983 -0.2420323 0.4438036 -0.4438036 4.3611983 0.2420323 0.2420323 0.4438036 4.3611983 14 Bi 4.3611983 0.4438036 -0.2420323 0.2420323 4.3611983 0.4438036 -0.4438036 0.2420323 4.3611983 15 O -1.3840407 -0.5712133 0.5113482 -0.3419033 -2.6441245 0.0561708 0.4263549 0.6385250 -3.0113203 16 O -2.6441245 -0.3419033 -0.0561708 -0.5712133 -1.3840407 -0.5113482 -0.6385250 -0.4263549 -3.0113203 17 O -3.0113203 0.4263549 -0.6385250 0.5113482 -1.3840407 0.5712133 -0.0561708 0.3419033 -2.6441245 18 O -3.0113203 0.6385250 0.4263549 0.0561708 -2.6441245 -0.3419033 0.5113482 -0.5712133 -1.3840407 19 O -2.6441245 0.0561708 -0.3419033 0.6385250 -3.0113203 0.4263549 -0.5712133 0.5113482 -1.3840407 20 O -1.3840407 -0.5113482 0.5712133 -0.4263549 -3.0113203 0.6385250 0.3419033 0.0561708 -2.6441245 21 O -2.6441245 0.3419033 -0.0561708 0.5712133 -1.3840407 0.5113482 -0.6385250 0.4263549 -3.0113203 22 O -1.3840407 0.5113482 0.5712133 0.4263549 -3.0113203 -0.6385250 0.3419033 -0.0561708 -2.6441245 23 O -1.3840407 0.5712133 0.5113482 0.3419033 -2.6441245 -0.0561708 0.4263549 -0.6385250 -3.0113203 24 O -2.6441245 0.3419033 0.0561708 0.5712133 -1.3840407 -0.5113482 0.6385250 -0.4263549 -3.0113203 25 O -1.3840407 0.5712133 -0.5113482 0.3419033 -2.6441245 0.0561708 -0.4263549 0.6385250 -3.0113203 26 O -2.6441245 -0.0561708 0.3419033 -0.6385250 -3.0113203 0.4263549 0.5712133 0.5113482 -1.3840407 27 O -3.0113203 0.6385250 -0.4263549 0.0561708 -2.6441245 0.3419033 -0.5113482 0.5712133 -1.3840407 28 O -2.6441245 -0.3419033 0.0561708 -0.5712133 -1.3840407 0.5113482 0.6385250 0.4263549 -3.0113203 29 O -1.3840407 0.5113482 -0.5712133 0.4263549 -3.0113203 0.6385250 -0.3419033 0.0561708 -2.6441245 30 O -3.0113203 -0.6385250 0.4263549 -0.0561708 -2.6441245 0.3419033 0.5113482 0.5712133 -1.3840407 31 O -1.3840407 -0.5113482 -0.5712133 -0.4263549 -3.0113203 -0.6385250 -0.3419033 -0.0561708 -2.6441245 32 O -2.6441245 -0.0561708 -0.3419033 -0.6385250 -3.0113203 -0.4263549 -0.5712133 -0.5113482 -1.3840407 33 O -2.6441245 0.0561708 0.3419033 0.6385250 -3.0113203 -0.4263549 0.5712133 -0.5113482 -1.3840407 34 O -3.0113203 -0.6385250 -0.4263549 -0.0561708 -2.6441245 -0.3419033 -0.5113482 -0.5712133 -1.3840407 35 O -1.3840407 -0.5712133 -0.5113482 -0.3419033 -2.6441245 -0.0561708 -0.4263549 -0.6385250 -3.0113203 36 O -3.0113203 0.4263549 0.6385250 0.5113482 -1.3840407 -0.5712133 0.0561708 -0.3419033 -2.6441245 37 O -3.0113203 -0.4263549 -0.6385250 -0.5113482 -1.3840407 -0.5712133 -0.0561708 -0.3419033 -2.6441245 38 O -3.0113203 -0.4263549 0.6385250 -0.5113482 -1.3840407 0.5712133 0.0561708 0.3419033 -2.6441245 ---------------------------------------------------------------------------- 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: 228/228 Permutation basis: 15981/15981 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 561 Number of blocks in projector: 561 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: 359 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 202 Use standard eigh solver. Tree of FC basis block matrices: - (561, 546), data: False |-- (202, 196), data: True |-- (359, 350), data: True ----- Solver_atoms: 1 -- 76 / 76 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.157 Solver_block: 200 / 240 - Time: 0.143 Solver_block: 240 / 240 - Time: 0.062 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.367 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 228/228 Permutation basis: 15981/15981 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 561 Number of blocks in projector: 561 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: 359 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 202 Use standard eigh solver. Tree of FC basis block matrices: - (561, 546), data: False |-- (202, 196), data: True |-- (359, 350), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:23:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:42]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.130573489999999 5.130573489999999 5.130573489999999 b 5.130573489999999 -5.130573489999999 5.130573489999999 c 5.130573489999999 5.130573489999999 -5.130573489999999 Atomic positions (fractional): 1 Si 0.75000000000000 0.87500000000000 0.12500000000000 28.085 2 Si 0.87500000000000 0.12500000000000 0.75000000000000 28.085 3 Si 0.37500000000000 0.25000000000000 0.62500000000000 28.085 4 Si 0.25000000000000 0.62500000000000 0.37500000000000 28.085 5 Si 0.12500000000000 0.75000000000000 0.87500000000000 28.085 6 Si 0.62500000000000 0.37500000000000 0.25000000000000 28.085 7 Bi 0.50000000000000 0.00000000000000 0.33844503726204 208.980 8 Bi 0.16155496273796 0.16155496273796 0.16155496273796 208.980 9 Bi 0.66155496273796 0.66155496273796 0.66155496273796 208.980 10 Bi 0.00000000000000 0.83844503726204 0.50000000000000 208.980 11 Bi 0.83844503726204 0.50000000000000 0.00000000000000 208.980 12 Bi 0.33844503726204 0.50000000000000 0.00000000000000 208.980 13 Bi 0.50000000000000 0.00000000000000 0.83844503726204 208.980 14 Bi 0.00000000000000 0.33844503726204 0.50000000000000 208.980 15 O 0.84087465455198 0.15001848843501 0.56874005287203 15.999 16 O 0.77213460167995 0.58127843556298 0.43125994712797 15.999 17 O 0.19085616611696 0.41872156443702 0.34998151156499 15.999 18 O 0.06874005287203 0.65001848843501 0.34087465455197 15.999 19 O 0.15001848843501 0.56874005287203 0.84087465455197 15.999 20 O 0.15912534544803 0.80914383388304 0.72786539832005 15.999 21 O 0.84998151156499 0.91872156443702 0.69085616611696 15.999 22 O 0.91872156443702 0.69085616611696 0.84998151156499 15.999 23 O 0.41872156443702 0.34998151156499 0.19085616611697 15.999 24 O 0.72786539832005 0.15912534544803 0.80914383388304 15.999 25 O 0.65912534544803 0.22786539832005 0.30914383388304 15.999 26 O 0.34998151156499 0.19085616611697 0.41872156443702 15.999 27 O 0.80914383388304 0.72786539832005 0.15912534544803 15.999 28 O 0.65001848843501 0.34087465455197 0.06874005287203 15.999 29 O 0.34087465455197 0.06874005287203 0.65001848843501 15.999 30 O 0.69085616611696 0.84998151156499 0.91872156443702 15.999 31 O 0.58127843556298 0.43125994712797 0.77213460167995 15.999 32 O 0.27213460167995 0.93125994712797 0.08127843556298 15.999 33 O 0.22786539832005 0.30914383388304 0.65912534544803 15.999 34 O 0.43125994712797 0.77213460167995 0.58127843556298 15.999 35 O 0.08127843556298 0.27213460167995 0.93125994712797 15.999 36 O 0.56874005287203 0.84087465455197 0.15001848843501 15.999 37 O 0.93125994712797 0.08127843556298 0.27213460167995 15.999 38 O 0.30914383388304 0.65912534544803 0.22786539832005 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.261146979999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.261146979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.261146979999998 Atomic positions (fractional): 1 Si 0.12500000000000 0.00000000000000 0.75000000000000 28.085 > 1 2 Si 0.50000000000000 0.25000000000000 0.62500000000000 28.085 > 2 3 Si 0.25000000000000 0.37500000000000 0.00000000000000 28.085 > 3 4 Si 0.87500000000000 0.50000000000000 0.75000000000000 28.085 > 4 5 Si 0.75000000000000 0.12500000000000 0.00000000000000 28.085 > 5 6 Si 0.00000000000000 0.25000000000000 0.37500000000000 28.085 > 6 7 Si 0.62500000000000 0.50000000000000 0.25000000000000 28.085 > 1 8 Si 0.00000000000000 0.75000000000000 0.12500000000000 28.085 > 2 9 Si 0.75000000000000 0.87500000000000 0.50000000000000 28.085 > 3 10 Si 0.37500000000000 0.00000000000000 0.25000000000000 28.085 > 4 11 Si 0.25000000000000 0.62500000000000 0.50000000000000 28.085 > 5 12 Si 0.50000000000000 0.75000000000000 0.87500000000000 28.085 > 6 13 Bi 0.41922251863102 0.91922251863102 0.58077748136898 208.980 > 13 14 Bi 0.08077748136898 0.08077748136898 0.08077748136898 208.980 > 14 15 Bi 0.33077748136898 0.33077748136898 0.33077748136898 208.980 > 15 16 Bi 0.16922251863102 0.33077748136898 0.66922251863102 208.980 > 16 17 Bi 0.83077748136898 0.16922251863102 0.66922251863102 208.980 > 17 18 Bi 0.08077748136898 0.91922251863102 0.41922251863102 208.980 > 18 19 Bi 0.16922251863102 0.66922251863102 0.83077748136898 208.980 > 19 20 Bi 0.41922251863102 0.08077748136898 0.91922251863102 208.980 > 20 21 Bi 0.91922251863102 0.41922251863102 0.08077748136898 208.980 > 13 22 Bi 0.58077748136898 0.58077748136898 0.58077748136898 208.980 > 14 23 Bi 0.83077748136898 0.83077748136898 0.83077748136898 208.980 > 15 24 Bi 0.66922251863102 0.83077748136898 0.16922251863102 208.980 > 16 25 Bi 0.33077748136898 0.66922251863102 0.16922251863102 208.980 > 17 26 Bi 0.58077748136898 0.41922251863102 0.91922251863102 208.980 > 18 27 Bi 0.66922251863102 0.16922251863102 0.33077748136898 208.980 > 19 28 Bi 0.91922251863102 0.58077748136898 0.41922251863102 208.980 > 20 29 O 0.43894194337753 0.12979810949450 0.71107654505748 15.999 > 29 30 O 0.12020189050551 0.31105805662247 0.46107654505748 15.999 > 30 31 O 0.78892345494252 0.56105805662247 0.62979810949449 15.999 > 31 32 O 0.96107654505748 0.37979810949449 0.68894194337753 15.999 > 32 33 O 0.62979810949449 0.21107654505748 0.93894194337753 15.999 > 33 34 O 0.18894194337753 0.53892345494252 0.62020189050551 15.999 > 34 35 O 0.37979810949449 0.31105805662247 0.53892345494252 15.999 > 35 36 O 0.81105805662247 0.03892345494252 0.87979810949449 15.999 > 36 37 O 0.06105805662247 0.12979810949450 0.28892345494252 15.999 > 37 38 O 0.12020189050551 0.68894194337753 0.03892345494252 15.999 > 38 39 O 0.43894194337753 0.87020189050551 0.78892345494252 15.999 > 39 40 O 0.12979810949450 0.28892345494252 0.06105805662247 15.999 > 40 41 O 0.03892345494252 0.12020189050551 0.68894194337753 15.999 > 41 42 O 0.87979810949449 0.18894194337753 0.46107654505748 15.999 > 42 43 O 0.18894194337753 0.46107654505748 0.87979810949449 15.999 > 43 44 O 0.53892345494252 0.37979810949449 0.31105805662247 15.999 > 44 45 O 0.31105805662247 0.46107654505748 0.12020189050551 15.999 > 45 46 O 0.37020189050551 0.71107654505748 0.56105805662247 15.999 > 46 47 O 0.37020189050551 0.28892345494252 0.93894194337753 15.999 > 47 48 O 0.96107654505748 0.62020189050551 0.81105805662247 15.999 > 48 49 O 0.56105805662247 0.37020189050551 0.71107654505748 15.999 > 49 50 O 0.21107654505748 0.93894194337753 0.62979810949449 15.999 > 50 51 O 0.21107654505748 0.06105805662247 0.87020189050551 15.999 > 51 52 O 0.28892345494252 0.93894194337753 0.37020189050551 15.999 > 52 53 O 0.93894194337753 0.62979810949449 0.21107654505748 15.999 > 29 54 O 0.62020189050551 0.81105805662247 0.96107654505748 15.999 > 30 55 O 0.28892345494252 0.06105805662247 0.12979810949450 15.999 > 31 56 O 0.46107654505748 0.87979810949449 0.18894194337753 15.999 > 32 57 O 0.12979810949450 0.71107654505748 0.43894194337753 15.999 > 33 58 O 0.68894194337753 0.03892345494252 0.12020189050551 15.999 > 34 59 O 0.87979810949449 0.81105805662247 0.03892345494252 15.999 > 35 60 O 0.31105805662247 0.53892345494252 0.37979810949449 15.999 > 36 61 O 0.56105805662247 0.62979810949449 0.78892345494252 15.999 > 37 62 O 0.62020189050551 0.18894194337753 0.53892345494252 15.999 > 38 63 O 0.93894194337753 0.37020189050551 0.28892345494252 15.999 > 39 64 O 0.62979810949449 0.78892345494252 0.56105805662247 15.999 > 40 65 O 0.53892345494252 0.62020189050551 0.18894194337753 15.999 > 41 66 O 0.37979810949449 0.68894194337753 0.96107654505748 15.999 > 42 67 O 0.68894194337753 0.96107654505748 0.37979810949449 15.999 > 43 68 O 0.03892345494252 0.87979810949449 0.81105805662247 15.999 > 44 69 O 0.81105805662247 0.96107654505748 0.62020189050551 15.999 > 45 70 O 0.87020189050551 0.21107654505748 0.06105805662247 15.999 > 46 71 O 0.87020189050551 0.78892345494252 0.43894194337753 15.999 > 47 72 O 0.46107654505748 0.12020189050551 0.31105805662247 15.999 > 48 73 O 0.06105805662247 0.87020189050551 0.21107654505748 15.999 > 49 74 O 0.71107654505748 0.43894194337753 0.12979810949450 15.999 > 50 75 O 0.71107654505748 0.56105805662247 0.37020189050551 15.999 > 51 76 O 0.78892345494252 0.43894194337753 0.87020189050551 15.999 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3464572 0.0000000 0.0000000 0.0000000 4.3464572 0.0000000 0.0000000 0.0000000 4.3464572 -------------------------- Born effective charges -------------------------- 1 Si 3.0320368 0.0000000 -0.0000000 0.0000000 3.8405561 0.1290557 -0.0000000 -0.1290557 3.8405561 2 Si 3.8405561 0.1290557 -0.0000000 -0.1290557 3.8405561 0.0000000 -0.0000000 0.0000000 3.0320368 3 Si 3.8405561 0.0000000 0.1290557 0.0000000 3.0320368 0.0000000 -0.1290557 0.0000000 3.8405561 4 Si 3.0320368 0.0000000 -0.0000000 0.0000000 3.8405561 -0.1290557 -0.0000000 0.1290557 3.8405561 5 Si 3.8405561 0.0000000 -0.1290557 0.0000000 3.0320368 0.0000000 0.1290557 0.0000000 3.8405561 6 Si 3.8405561 -0.1290557 -0.0000000 0.1290557 3.8405561 0.0000000 -0.0000000 0.0000000 3.0320368 7 Bi 4.3611983 -0.4438036 0.2420323 -0.2420323 4.3611983 0.4438036 0.4438036 0.2420323 4.3611983 8 Bi 4.3611983 -0.4438036 -0.2420323 -0.2420323 4.3611983 -0.4438036 -0.4438036 -0.2420323 4.3611983 9 Bi 4.3611983 -0.2420323 -0.4438036 -0.4438036 4.3611983 -0.2420323 -0.2420323 -0.4438036 4.3611983 10 Bi 4.3611983 0.2420323 -0.4438036 0.4438036 4.3611983 0.2420323 -0.2420323 0.4438036 4.3611983 11 Bi 4.3611983 0.2420323 0.4438036 0.4438036 4.3611983 -0.2420323 0.2420323 -0.4438036 4.3611983 12 Bi 4.3611983 0.4438036 0.2420323 0.2420323 4.3611983 -0.4438036 0.4438036 -0.2420323 4.3611983 13 Bi 4.3611983 -0.2420323 0.4438036 -0.4438036 4.3611983 0.2420323 0.2420323 0.4438036 4.3611983 14 Bi 4.3611983 0.4438036 -0.2420323 0.2420323 4.3611983 0.4438036 -0.4438036 0.2420323 4.3611983 15 O -1.3840407 -0.5712133 0.5113482 -0.3419033 -2.6441245 0.0561708 0.4263549 0.6385250 -3.0113203 16 O -2.6441245 -0.3419033 -0.0561708 -0.5712133 -1.3840407 -0.5113482 -0.6385250 -0.4263549 -3.0113203 17 O -3.0113203 0.4263549 -0.6385250 0.5113482 -1.3840407 0.5712133 -0.0561708 0.3419033 -2.6441245 18 O -3.0113203 0.6385250 0.4263549 0.0561708 -2.6441245 -0.3419033 0.5113482 -0.5712133 -1.3840407 19 O -2.6441245 0.0561708 -0.3419033 0.6385250 -3.0113203 0.4263549 -0.5712133 0.5113482 -1.3840407 20 O -1.3840407 -0.5113482 0.5712133 -0.4263549 -3.0113203 0.6385250 0.3419033 0.0561708 -2.6441245 21 O -2.6441245 0.3419033 -0.0561708 0.5712133 -1.3840407 0.5113482 -0.6385250 0.4263549 -3.0113203 22 O -1.3840407 0.5113482 0.5712133 0.4263549 -3.0113203 -0.6385250 0.3419033 -0.0561708 -2.6441245 23 O -1.3840407 0.5712133 0.5113482 0.3419033 -2.6441245 -0.0561708 0.4263549 -0.6385250 -3.0113203 24 O -2.6441245 0.3419033 0.0561708 0.5712133 -1.3840407 -0.5113482 0.6385250 -0.4263549 -3.0113203 25 O -1.3840407 0.5712133 -0.5113482 0.3419033 -2.6441245 0.0561708 -0.4263549 0.6385250 -3.0113203 26 O -2.6441245 -0.0561708 0.3419033 -0.6385250 -3.0113203 0.4263549 0.5712133 0.5113482 -1.3840407 27 O -3.0113203 0.6385250 -0.4263549 0.0561708 -2.6441245 0.3419033 -0.5113482 0.5712133 -1.3840407 28 O -2.6441245 -0.3419033 0.0561708 -0.5712133 -1.3840407 0.5113482 0.6385250 0.4263549 -3.0113203 29 O -1.3840407 0.5113482 -0.5712133 0.4263549 -3.0113203 0.6385250 -0.3419033 0.0561708 -2.6441245 30 O -3.0113203 -0.6385250 0.4263549 -0.0561708 -2.6441245 0.3419033 0.5113482 0.5712133 -1.3840407 31 O -1.3840407 -0.5113482 -0.5712133 -0.4263549 -3.0113203 -0.6385250 -0.3419033 -0.0561708 -2.6441245 32 O -2.6441245 -0.0561708 -0.3419033 -0.6385250 -3.0113203 -0.4263549 -0.5712133 -0.5113482 -1.3840407 33 O -2.6441245 0.0561708 0.3419033 0.6385250 -3.0113203 -0.4263549 0.5712133 -0.5113482 -1.3840407 34 O -3.0113203 -0.6385250 -0.4263549 -0.0561708 -2.6441245 -0.3419033 -0.5113482 -0.5712133 -1.3840407 35 O -1.3840407 -0.5712133 -0.5113482 -0.3419033 -2.6441245 -0.0561708 -0.4263549 -0.6385250 -3.0113203 36 O -3.0113203 0.4263549 0.6385250 0.5113482 -1.3840407 -0.5712133 0.0561708 -0.3419033 -2.6441245 37 O -3.0113203 -0.4263549 -0.6385250 -0.5113482 -1.3840407 -0.5712133 -0.0561708 -0.3419033 -2.6441245 38 O -3.0113203 -0.4263549 0.6385250 -0.5113482 -1.3840407 0.5712133 0.0561708 0.3419033 -2.6441245 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, 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 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:23:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:52]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.130573489999999 5.130573489999999 5.130573489999999 b 5.130573489999999 -5.130573489999999 5.130573489999999 c 5.130573489999999 5.130573489999999 -5.130573489999999 Atomic positions (fractional): 1 Si 0.75000000000000 0.87500000000000 0.12500000000000 28.085 2 Si 0.87500000000000 0.12500000000000 0.75000000000000 28.085 3 Si 0.37500000000000 0.25000000000000 0.62500000000000 28.085 4 Si 0.25000000000000 0.62500000000000 0.37500000000000 28.085 5 Si 0.12500000000000 0.75000000000000 0.87500000000000 28.085 6 Si 0.62500000000000 0.37500000000000 0.25000000000000 28.085 7 Bi 0.50000000000000 0.00000000000000 0.33844503726204 208.980 8 Bi 0.16155496273796 0.16155496273796 0.16155496273796 208.980 9 Bi 0.66155496273796 0.66155496273796 0.66155496273796 208.980 10 Bi 0.00000000000000 0.83844503726204 0.50000000000000 208.980 11 Bi 0.83844503726204 0.50000000000000 0.00000000000000 208.980 12 Bi 0.33844503726204 0.50000000000000 0.00000000000000 208.980 13 Bi 0.50000000000000 0.00000000000000 0.83844503726204 208.980 14 Bi 0.00000000000000 0.33844503726204 0.50000000000000 208.980 15 O 0.84087465455198 0.15001848843501 0.56874005287203 15.999 16 O 0.77213460167995 0.58127843556298 0.43125994712797 15.999 17 O 0.19085616611696 0.41872156443702 0.34998151156499 15.999 18 O 0.06874005287203 0.65001848843501 0.34087465455197 15.999 19 O 0.15001848843501 0.56874005287203 0.84087465455197 15.999 20 O 0.15912534544803 0.80914383388304 0.72786539832005 15.999 21 O 0.84998151156499 0.91872156443702 0.69085616611696 15.999 22 O 0.91872156443702 0.69085616611696 0.84998151156499 15.999 23 O 0.41872156443702 0.34998151156499 0.19085616611697 15.999 24 O 0.72786539832005 0.15912534544803 0.80914383388304 15.999 25 O 0.65912534544803 0.22786539832005 0.30914383388304 15.999 26 O 0.34998151156499 0.19085616611697 0.41872156443702 15.999 27 O 0.80914383388304 0.72786539832005 0.15912534544803 15.999 28 O 0.65001848843501 0.34087465455197 0.06874005287203 15.999 29 O 0.34087465455197 0.06874005287203 0.65001848843501 15.999 30 O 0.69085616611696 0.84998151156499 0.91872156443702 15.999 31 O 0.58127843556298 0.43125994712797 0.77213460167995 15.999 32 O 0.27213460167995 0.93125994712797 0.08127843556298 15.999 33 O 0.22786539832005 0.30914383388304 0.65912534544803 15.999 34 O 0.43125994712797 0.77213460167995 0.58127843556298 15.999 35 O 0.08127843556298 0.27213460167995 0.93125994712797 15.999 36 O 0.56874005287203 0.84087465455197 0.15001848843501 15.999 37 O 0.93125994712797 0.08127843556298 0.27213460167995 15.999 38 O 0.30914383388304 0.65912534544803 0.22786539832005 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.261146979999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.261146979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.261146979999998 Atomic positions (fractional): 1 Si 0.12500000000000 0.00000000000000 0.75000000000000 28.085 > 1 2 Si 0.50000000000000 0.25000000000000 0.62500000000000 28.085 > 2 3 Si 0.25000000000000 0.37500000000000 0.00000000000000 28.085 > 3 4 Si 0.87500000000000 0.50000000000000 0.75000000000000 28.085 > 4 5 Si 0.75000000000000 0.12500000000000 0.00000000000000 28.085 > 5 6 Si 0.00000000000000 0.25000000000000 0.37500000000000 28.085 > 6 7 Si 0.62500000000000 0.50000000000000 0.25000000000000 28.085 > 1 8 Si 0.00000000000000 0.75000000000000 0.12500000000000 28.085 > 2 9 Si 0.75000000000000 0.87500000000000 0.50000000000000 28.085 > 3 10 Si 0.37500000000000 0.00000000000000 0.25000000000000 28.085 > 4 11 Si 0.25000000000000 0.62500000000000 0.50000000000000 28.085 > 5 12 Si 0.50000000000000 0.75000000000000 0.87500000000000 28.085 > 6 13 Bi 0.41922251863102 0.91922251863102 0.58077748136898 208.980 > 13 14 Bi 0.08077748136898 0.08077748136898 0.08077748136898 208.980 > 14 15 Bi 0.33077748136898 0.33077748136898 0.33077748136898 208.980 > 15 16 Bi 0.16922251863102 0.33077748136898 0.66922251863102 208.980 > 16 17 Bi 0.83077748136898 0.16922251863102 0.66922251863102 208.980 > 17 18 Bi 0.08077748136898 0.91922251863102 0.41922251863102 208.980 > 18 19 Bi 0.16922251863102 0.66922251863102 0.83077748136898 208.980 > 19 20 Bi 0.41922251863102 0.08077748136898 0.91922251863102 208.980 > 20 21 Bi 0.91922251863102 0.41922251863102 0.08077748136898 208.980 > 13 22 Bi 0.58077748136898 0.58077748136898 0.58077748136898 208.980 > 14 23 Bi 0.83077748136898 0.83077748136898 0.83077748136898 208.980 > 15 24 Bi 0.66922251863102 0.83077748136898 0.16922251863102 208.980 > 16 25 Bi 0.33077748136898 0.66922251863102 0.16922251863102 208.980 > 17 26 Bi 0.58077748136898 0.41922251863102 0.91922251863102 208.980 > 18 27 Bi 0.66922251863102 0.16922251863102 0.33077748136898 208.980 > 19 28 Bi 0.91922251863102 0.58077748136898 0.41922251863102 208.980 > 20 29 O 0.43894194337753 0.12979810949450 0.71107654505748 15.999 > 29 30 O 0.12020189050551 0.31105805662247 0.46107654505748 15.999 > 30 31 O 0.78892345494252 0.56105805662247 0.62979810949449 15.999 > 31 32 O 0.96107654505748 0.37979810949449 0.68894194337753 15.999 > 32 33 O 0.62979810949449 0.21107654505748 0.93894194337753 15.999 > 33 34 O 0.18894194337753 0.53892345494252 0.62020189050551 15.999 > 34 35 O 0.37979810949449 0.31105805662247 0.53892345494252 15.999 > 35 36 O 0.81105805662247 0.03892345494252 0.87979810949449 15.999 > 36 37 O 0.06105805662247 0.12979810949450 0.28892345494252 15.999 > 37 38 O 0.12020189050551 0.68894194337753 0.03892345494252 15.999 > 38 39 O 0.43894194337753 0.87020189050551 0.78892345494252 15.999 > 39 40 O 0.12979810949450 0.28892345494252 0.06105805662247 15.999 > 40 41 O 0.03892345494252 0.12020189050551 0.68894194337753 15.999 > 41 42 O 0.87979810949449 0.18894194337753 0.46107654505748 15.999 > 42 43 O 0.18894194337753 0.46107654505748 0.87979810949449 15.999 > 43 44 O 0.53892345494252 0.37979810949449 0.31105805662247 15.999 > 44 45 O 0.31105805662247 0.46107654505748 0.12020189050551 15.999 > 45 46 O 0.37020189050551 0.71107654505748 0.56105805662247 15.999 > 46 47 O 0.37020189050551 0.28892345494252 0.93894194337753 15.999 > 47 48 O 0.96107654505748 0.62020189050551 0.81105805662247 15.999 > 48 49 O 0.56105805662247 0.37020189050551 0.71107654505748 15.999 > 49 50 O 0.21107654505748 0.93894194337753 0.62979810949449 15.999 > 50 51 O 0.21107654505748 0.06105805662247 0.87020189050551 15.999 > 51 52 O 0.28892345494252 0.93894194337753 0.37020189050551 15.999 > 52 53 O 0.93894194337753 0.62979810949449 0.21107654505748 15.999 > 29 54 O 0.62020189050551 0.81105805662247 0.96107654505748 15.999 > 30 55 O 0.28892345494252 0.06105805662247 0.12979810949450 15.999 > 31 56 O 0.46107654505748 0.87979810949449 0.18894194337753 15.999 > 32 57 O 0.12979810949450 0.71107654505748 0.43894194337753 15.999 > 33 58 O 0.68894194337753 0.03892345494252 0.12020189050551 15.999 > 34 59 O 0.87979810949449 0.81105805662247 0.03892345494252 15.999 > 35 60 O 0.31105805662247 0.53892345494252 0.37979810949449 15.999 > 36 61 O 0.56105805662247 0.62979810949449 0.78892345494252 15.999 > 37 62 O 0.62020189050551 0.18894194337753 0.53892345494252 15.999 > 38 63 O 0.93894194337753 0.37020189050551 0.28892345494252 15.999 > 39 64 O 0.62979810949449 0.78892345494252 0.56105805662247 15.999 > 40 65 O 0.53892345494252 0.62020189050551 0.18894194337753 15.999 > 41 66 O 0.37979810949449 0.68894194337753 0.96107654505748 15.999 > 42 67 O 0.68894194337753 0.96107654505748 0.37979810949449 15.999 > 43 68 O 0.03892345494252 0.87979810949449 0.81105805662247 15.999 > 44 69 O 0.81105805662247 0.96107654505748 0.62020189050551 15.999 > 45 70 O 0.87020189050551 0.21107654505748 0.06105805662247 15.999 > 46 71 O 0.87020189050551 0.78892345494252 0.43894194337753 15.999 > 47 72 O 0.46107654505748 0.12020189050551 0.31105805662247 15.999 > 48 73 O 0.06105805662247 0.87020189050551 0.21107654505748 15.999 > 49 74 O 0.71107654505748 0.43894194337753 0.12979810949450 15.999 > 50 75 O 0.71107654505748 0.56105805662247 0.37020189050551 15.999 > 51 76 O 0.78892345494252 0.43894194337753 0.87020189050551 15.999 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3464572 0.0000000 0.0000000 0.0000000 4.3464572 0.0000000 0.0000000 0.0000000 4.3464572 -------------------------- Born effective charges -------------------------- 1 Si 3.0320368 0.0000000 -0.0000000 0.0000000 3.8405561 0.1290557 -0.0000000 -0.1290557 3.8405561 2 Si 3.8405561 0.1290557 -0.0000000 -0.1290557 3.8405561 0.0000000 -0.0000000 0.0000000 3.0320368 3 Si 3.8405561 0.0000000 0.1290557 0.0000000 3.0320368 0.0000000 -0.1290557 0.0000000 3.8405561 4 Si 3.0320368 0.0000000 -0.0000000 0.0000000 3.8405561 -0.1290557 -0.0000000 0.1290557 3.8405561 5 Si 3.8405561 0.0000000 -0.1290557 0.0000000 3.0320368 0.0000000 0.1290557 0.0000000 3.8405561 6 Si 3.8405561 -0.1290557 -0.0000000 0.1290557 3.8405561 0.0000000 -0.0000000 0.0000000 3.0320368 7 Bi 4.3611983 -0.4438036 0.2420323 -0.2420323 4.3611983 0.4438036 0.4438036 0.2420323 4.3611983 8 Bi 4.3611983 -0.4438036 -0.2420323 -0.2420323 4.3611983 -0.4438036 -0.4438036 -0.2420323 4.3611983 9 Bi 4.3611983 -0.2420323 -0.4438036 -0.4438036 4.3611983 -0.2420323 -0.2420323 -0.4438036 4.3611983 10 Bi 4.3611983 0.2420323 -0.4438036 0.4438036 4.3611983 0.2420323 -0.2420323 0.4438036 4.3611983 11 Bi 4.3611983 0.2420323 0.4438036 0.4438036 4.3611983 -0.2420323 0.2420323 -0.4438036 4.3611983 12 Bi 4.3611983 0.4438036 0.2420323 0.2420323 4.3611983 -0.4438036 0.4438036 -0.2420323 4.3611983 13 Bi 4.3611983 -0.2420323 0.4438036 -0.4438036 4.3611983 0.2420323 0.2420323 0.4438036 4.3611983 14 Bi 4.3611983 0.4438036 -0.2420323 0.2420323 4.3611983 0.4438036 -0.4438036 0.2420323 4.3611983 15 O -1.3840407 -0.5712133 0.5113482 -0.3419033 -2.6441245 0.0561708 0.4263549 0.6385250 -3.0113203 16 O -2.6441245 -0.3419033 -0.0561708 -0.5712133 -1.3840407 -0.5113482 -0.6385250 -0.4263549 -3.0113203 17 O -3.0113203 0.4263549 -0.6385250 0.5113482 -1.3840407 0.5712133 -0.0561708 0.3419033 -2.6441245 18 O -3.0113203 0.6385250 0.4263549 0.0561708 -2.6441245 -0.3419033 0.5113482 -0.5712133 -1.3840407 19 O -2.6441245 0.0561708 -0.3419033 0.6385250 -3.0113203 0.4263549 -0.5712133 0.5113482 -1.3840407 20 O -1.3840407 -0.5113482 0.5712133 -0.4263549 -3.0113203 0.6385250 0.3419033 0.0561708 -2.6441245 21 O -2.6441245 0.3419033 -0.0561708 0.5712133 -1.3840407 0.5113482 -0.6385250 0.4263549 -3.0113203 22 O -1.3840407 0.5113482 0.5712133 0.4263549 -3.0113203 -0.6385250 0.3419033 -0.0561708 -2.6441245 23 O -1.3840407 0.5712133 0.5113482 0.3419033 -2.6441245 -0.0561708 0.4263549 -0.6385250 -3.0113203 24 O -2.6441245 0.3419033 0.0561708 0.5712133 -1.3840407 -0.5113482 0.6385250 -0.4263549 -3.0113203 25 O -1.3840407 0.5712133 -0.5113482 0.3419033 -2.6441245 0.0561708 -0.4263549 0.6385250 -3.0113203 26 O -2.6441245 -0.0561708 0.3419033 -0.6385250 -3.0113203 0.4263549 0.5712133 0.5113482 -1.3840407 27 O -3.0113203 0.6385250 -0.4263549 0.0561708 -2.6441245 0.3419033 -0.5113482 0.5712133 -1.3840407 28 O -2.6441245 -0.3419033 0.0561708 -0.5712133 -1.3840407 0.5113482 0.6385250 0.4263549 -3.0113203 29 O -1.3840407 0.5113482 -0.5712133 0.4263549 -3.0113203 0.6385250 -0.3419033 0.0561708 -2.6441245 30 O -3.0113203 -0.6385250 0.4263549 -0.0561708 -2.6441245 0.3419033 0.5113482 0.5712133 -1.3840407 31 O -1.3840407 -0.5113482 -0.5712133 -0.4263549 -3.0113203 -0.6385250 -0.3419033 -0.0561708 -2.6441245 32 O -2.6441245 -0.0561708 -0.3419033 -0.6385250 -3.0113203 -0.4263549 -0.5712133 -0.5113482 -1.3840407 33 O -2.6441245 0.0561708 0.3419033 0.6385250 -3.0113203 -0.4263549 0.5712133 -0.5113482 -1.3840407 34 O -3.0113203 -0.6385250 -0.4263549 -0.0561708 -2.6441245 -0.3419033 -0.5113482 -0.5712133 -1.3840407 35 O -1.3840407 -0.5712133 -0.5113482 -0.3419033 -2.6441245 -0.0561708 -0.4263549 -0.6385250 -3.0113203 36 O -3.0113203 0.4263549 0.6385250 0.5113482 -1.3840407 -0.5712133 0.0561708 -0.3419033 -2.6441245 37 O -3.0113203 -0.4263549 -0.6385250 -0.5113482 -1.3840407 -0.5712133 -0.0561708 -0.3419033 -2.6441245 38 O -3.0113203 -0.4263549 0.6385250 -0.5113482 -1.3840407 0.5712133 0.0561708 0.3419033 -2.6441245 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) 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: 0.51, Number of G-points: 321, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 -0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.406 ( -0.000 -0.000 0.000) 0.000 2.501 ( -0.000 -0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.501 ( -0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 2.938 ( -0.000 -0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.966 ( -0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.195 ( -0.000 -0.000 0.000) 0.000 3.659 ( 0.000 -0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.659 ( -0.000 -0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 4.349 ( -0.000 -0.000 0.000) 0.000 4.349 ( -0.000 -0.000 0.000) 0.000 4.499 ( 0.000 -0.000 0.000) 0.000 4.499 ( -0.000 -0.000 0.000) 0.000 4.499 ( 0.000 0.000 0.000) 0.000 4.832 ( -0.000 0.000 0.000) 0.000 4.832 ( 0.000 0.000 0.000) 0.000 4.832 ( 0.000 -0.000 0.000) 0.000 5.124 ( -0.000 0.000 0.000) 0.000 5.124 ( 0.000 -0.000 0.000) 0.000 5.124 ( 0.000 -0.000 0.000) 0.000 5.588 ( 0.000 0.000 0.000) 0.000 5.939 ( -0.000 0.000 0.000) 0.000 5.939 ( 0.000 0.000 0.000) 0.000 5.939 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 7.211 ( -0.000 -0.000 0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 7.898 ( -0.000 0.000 0.000) 0.000 7.898 ( 0.000 0.000 0.000) 0.000 7.898 ( -0.000 -0.000 0.000) 0.000 8.125 ( 0.000 -0.000 0.000) 0.000 8.125 ( 0.000 -0.000 0.000) 0.000 8.125 ( 0.000 0.000 0.000) 0.000 8.921 ( 0.000 -0.000 0.000) 0.000 8.921 ( 0.000 -0.000 0.000) 0.000 8.937 ( 0.000 0.000 0.000) 0.000 9.022 ( -0.000 0.000 0.000) 0.000 9.022 ( -0.000 -0.000 0.000) 0.000 9.022 ( 0.000 -0.000 0.000) 0.000 9.418 ( 0.000 0.000 0.000) 0.000 9.799 ( 0.000 0.000 0.000) 0.000 9.799 ( 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 11.494 ( 0.000 0.000 0.000) 0.000 12.252 ( -0.000 -0.000 0.000) 0.000 12.252 ( -0.000 -0.000 0.000) 0.000 12.252 ( 0.000 -0.000 0.000) 0.000 12.673 ( 0.000 0.000 0.000) 0.000 12.673 ( 0.000 0.000 0.000) 0.000 13.723 ( 0.000 0.000 0.000) 0.000 13.723 ( -0.000 0.000 0.000) 0.000 13.723 ( 0.000 0.000 0.000) 0.000 13.846 ( 0.000 0.000 0.000) 0.000 14.104 ( -0.000 0.000 0.000) 0.000 14.104 ( 0.000 0.000 0.000) 0.000 14.508 ( 0.000 0.000 0.000) 0.000 14.508 ( 0.000 0.000 0.000) 0.000 14.508 ( 0.000 0.000 0.000) 0.000 14.702 ( 0.000 -0.000 0.000) 0.000 14.702 ( 0.000 0.000 0.000) 0.000 14.702 ( 0.000 0.000 0.000) 0.000 15.431 ( -0.000 -0.000 0.000) 0.000 15.431 ( -0.000 0.000 0.000) 0.000 15.431 ( -0.000 -0.000 0.000) 0.000 15.839 ( -0.000 -0.000 0.000) 0.000 15.839 ( 0.000 0.000 0.000) 0.000 15.839 ( -0.000 0.000 0.000) 0.000 25.532 ( 0.000 0.000 0.000) 0.000 25.532 ( -0.000 0.000 0.000) 0.000 25.532 ( 0.000 0.000 0.000) 0.000 25.695 ( 0.000 0.000 0.000) 0.000 25.695 ( 0.000 0.000 0.000) 0.000 25.781 ( -0.000 0.000 0.000) 0.000 25.781 ( 0.000 0.000 0.000) 0.000 25.781 ( -0.000 -0.000 0.000) 0.000 25.847 ( 0.000 0.000 0.000) 0.000 26.246 ( -0.000 -0.000 0.000) 0.000 26.246 ( -0.000 0.000 0.000) 0.000 26.272 ( 0.000 0.000 0.000) 0.000 26.272 ( 0.000 0.000 0.000) 0.000 26.272 ( -0.000 0.000 0.000) 0.000 26.315 ( 0.000 -0.000 0.000) 0.000 26.315 ( -0.000 -0.000 0.000) 0.000 26.315 ( 0.000 0.000 0.000) 0.000 27.526 ( -0.000 0.000 0.000) 0.000 27.526 ( 0.000 0.000 0.000) 0.000 27.526 ( -0.000 0.000 0.000) 0.000 27.762 ( 0.000 0.000 0.000) 0.000 27.762 ( -0.000 -0.000 0.000) 0.000 27.762 ( 0.000 0.000 0.000) 0.000 28.686 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 13.114 13.114) 18.546 0.445 ( 0.000 16.001 16.001) 22.629 0.917 ( 0.000 30.240 30.240) 42.766 1.517 ( 0.000 -0.916 -0.916) 1.296 1.528 ( 0.000 -0.535 -0.535) 0.757 1.593 ( 0.000 4.089 4.089) 5.783 1.940 ( 0.000 -6.748 -6.748) 9.543 1.949 ( 0.000 -4.812 -4.812) 6.805 1.995 ( 0.000 -3.522 -3.522) 4.981 2.307 ( 0.000 -7.425 -7.425) 10.501 2.431 ( 0.000 -5.570 -5.570) 7.878 2.443 ( 0.000 -4.430 -4.430) 6.265 2.444 ( 0.000 -3.182 -3.182) 4.501 2.727 ( 0.000 -7.012 -7.012) 9.916 2.833 ( 0.000 0.686 0.686) 0.971 2.854 ( 0.000 -3.368 -3.368) 4.763 2.959 ( 0.000 2.513 2.513) 3.554 3.091 ( 0.000 0.530 0.530) 0.749 3.113 ( 0.000 5.169 5.169) 7.310 3.183 ( 0.000 -0.157 -0.157) 0.223 3.185 ( 0.000 -0.959 -0.959) 1.357 3.207 ( 0.000 1.669 1.669) 2.361 3.571 ( 0.000 -4.701 -4.701) 6.648 3.686 ( 0.000 1.547 1.547) 2.187 3.756 ( 0.000 6.402 6.402) 9.054 3.942 ( 0.000 -0.854 -0.854) 1.208 4.039 ( 0.000 4.249 4.249) 6.009 4.254 ( 0.000 -6.382 -6.382) 9.025 4.313 ( 0.000 -2.522 -2.522) 3.566 4.489 ( 0.000 -0.901 -0.901) 1.274 4.502 ( 0.000 0.276 0.276) 0.391 4.561 ( 0.000 3.236 3.236) 4.576 4.802 ( 0.000 -1.726 -1.726) 2.442 4.806 ( 0.000 -1.528 -1.528) 2.161 4.880 ( 0.000 3.369 3.369) 4.764 5.154 ( 0.000 2.014 2.014) 2.848 5.177 ( 0.000 3.473 3.473) 4.911 5.511 ( 0.000 -4.899 -4.899) 6.928 5.837 ( 0.000 -3.497 -3.497) 4.945 5.866 ( 0.000 -1.849 -1.849) 2.615 5.958 ( 0.000 3.569 3.569) 5.047 5.985 ( 0.000 3.086 3.086) 4.364 6.366 ( 0.000 8.295 8.295) 11.731 6.383 ( 0.000 8.617 8.617) 12.186 7.188 ( 0.000 -1.110 -1.110) 1.569 7.222 ( 0.000 2.229 2.229) 3.152 7.235 ( 0.000 1.884 1.884) 2.664 7.432 ( 0.000 -0.448 -0.448) 0.633 7.746 ( 0.000 -9.492 -9.492) 13.424 7.756 ( 0.000 -7.666 -7.666) 10.841 7.869 ( 0.000 -1.706 -1.706) 2.412 8.164 ( 0.000 0.572 0.572) 0.809 8.186 ( 0.000 3.038 3.038) 4.296 8.472 ( 0.000 -2.671 -2.671) 3.777 8.941 ( 0.000 1.232 1.232) 1.742 8.943 ( 0.000 -1.300 -1.300) 1.839 8.997 ( 0.000 0.998 0.998) 1.411 8.999 ( 0.000 -1.566 -1.566) 2.214 9.049 ( 0.000 6.598 6.598) 9.331 9.105 ( 0.000 -0.017 -0.017) 0.024 9.473 ( 0.000 4.237 4.237) 5.992 9.710 ( 0.000 -6.081 -6.081) 8.600 9.777 ( 0.000 -1.712 -1.712) 2.421 10.348 ( 0.000 -3.401 -3.401) 4.809 10.376 ( 0.000 -1.436 -1.436) 2.030 10.862 ( 0.000 -10.546 -10.546) 14.914 11.696 ( 0.000 10.081 10.081) 14.257 12.108 ( 0.000 -7.734 -7.734) 10.937 12.161 ( 0.000 -6.023 -6.023) 8.518 12.226 ( 0.000 -1.320 -1.320) 1.867 12.655 ( 0.000 -1.611 -1.611) 2.278 12.738 ( 0.000 2.257 2.257) 3.192 13.646 ( 0.000 -4.989 -4.989) 7.055 13.702 ( 0.000 -1.151 -1.151) 1.628 13.890 ( 0.000 2.578 2.578) 3.646 14.038 ( 0.000 -4.212 -4.212) 5.957 14.122 ( 0.000 -7.869 -7.869) 11.129 14.129 ( 0.000 -0.716 -0.716) 1.013 14.353 ( 0.000 -2.524 -2.524) 3.570 14.561 ( 0.000 4.528 4.528) 6.404 14.655 ( 0.000 6.493 6.493) 9.183 14.712 ( 0.000 0.708 0.708) 1.001 14.930 ( 0.000 9.812 9.812) 13.877 15.003 ( 0.000 14.073 14.073) 19.902 15.412 ( 0.000 -1.098 -1.098) 1.553 15.414 ( 0.000 -0.962 -0.962) 1.361 15.791 ( 0.000 -4.324 -4.324) 6.115 15.832 ( 0.000 -0.620 -0.620) 0.877 15.878 ( 0.000 2.509 2.509) 3.548 15.898 ( 0.000 3.891 3.891) 5.502 25.463 ( 0.000 -3.956 -3.956) 5.594 25.526 ( 0.000 -0.884 -0.884) 1.250 25.650 ( 0.000 -2.018 -2.018) 2.854 25.683 ( 0.000 -1.415 -1.415) 2.002 25.768 ( 0.000 -1.323 -1.323) 1.871 25.796 ( 0.000 0.998 0.998) 1.411 25.802 ( 0.000 1.672 1.672) 2.365 25.841 ( 0.000 2.069 2.069) 2.925 25.877 ( 0.000 1.812 1.812) 2.562 26.107 ( 0.000 -4.429 -4.429) 6.263 26.139 ( 0.000 -5.040 -5.040) 7.128 26.284 ( 0.000 0.959 0.959) 1.357 26.320 ( 0.000 0.069 0.069) 0.098 26.359 ( 0.000 4.135 4.135) 5.848 26.389 ( 0.000 4.383 4.383) 6.198 26.487 ( 0.000 7.037 7.037) 9.951 27.499 ( 0.000 -1.896 -1.896) 2.682 27.525 ( 0.000 -0.132 -0.132) 0.187 27.530 ( 0.000 -0.399 -0.399) 0.564 27.741 ( 0.000 -1.530 -1.530) 2.164 27.771 ( 0.000 1.283 1.283) 1.815 27.797 ( 0.000 2.549 2.549) 3.604 28.654 ( 0.000 -2.208 -2.208) 3.122 28.988 ( 0.000 -4.588 -4.588) 6.488 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.000 12.160 12.160) 17.197 0.889 ( 0.000 15.853 15.853) 22.419 1.467 ( 0.000 -2.592 -2.592) 3.665 1.504 ( 0.000 0.269 0.269) 0.380 1.550 ( 0.000 4.685 4.685) 6.625 1.705 ( 0.000 -2.970 -2.970) 4.201 1.712 ( 0.000 -2.014 -2.014) 2.849 1.770 ( 0.000 -2.818 -2.818) 3.986 1.937 ( 0.000 1.366 1.366) 1.932 2.081 ( 0.000 -6.381 -6.381) 9.024 2.192 ( 0.000 -10.017 -10.017) 14.166 2.256 ( 0.000 -8.323 -8.323) 11.770 2.376 ( 0.000 -1.411 -1.411) 1.995 2.588 ( 0.000 -3.360 -3.360) 4.751 2.790 ( 0.000 -1.066 -1.066) 1.507 2.868 ( 0.000 0.559 0.559) 0.790 3.020 ( 0.000 -1.973 -1.973) 2.790 3.059 ( 0.000 -2.231 -2.231) 3.155 3.076 ( 0.000 2.601 2.601) 3.679 3.153 ( 0.000 -1.273 -1.273) 1.800 3.258 ( 0.000 0.332 0.332) 0.469 3.362 ( 0.000 8.103 8.103) 11.459 3.474 ( 0.000 -0.832 -0.832) 1.176 3.726 ( 0.000 1.301 1.301) 1.840 3.892 ( 0.000 -3.302 -3.302) 4.670 3.983 ( 0.000 6.723 6.723) 9.508 4.064 ( 0.000 -3.431 -3.431) 4.852 4.115 ( 0.000 -1.580 -1.580) 2.235 4.249 ( 0.000 -0.091 -0.091) 0.129 4.441 ( 0.000 -2.603 -2.603) 3.681 4.503 ( 0.000 -0.264 -0.264) 0.373 4.618 ( 0.000 0.305 0.305) 0.431 4.757 ( 0.000 -1.202 -1.202) 1.700 4.770 ( 0.000 -0.822 -0.822) 1.163 5.004 ( 0.000 5.045 5.045) 7.134 5.218 ( 0.000 2.068 2.068) 2.925 5.272 ( 0.000 2.318 2.318) 3.278 5.357 ( 0.000 -5.223 -5.223) 7.387 5.816 ( 0.000 1.935 1.935) 2.737 5.905 ( 0.000 4.273 4.273) 6.043 6.072 ( 0.000 4.476 4.476) 6.330 6.098 ( 0.000 5.278 5.278) 7.464 6.493 ( 0.000 -1.293 -1.293) 1.828 6.544 ( 0.000 3.878 3.878) 5.485 7.191 ( 0.000 1.624 1.624) 2.296 7.312 ( 0.000 -1.841 -1.841) 2.603 7.339 ( 0.000 -3.094 -3.094) 4.375 7.383 ( 0.000 -2.422 -2.422) 3.425 7.474 ( 0.000 2.510 2.510) 3.550 7.632 ( 0.000 1.540 1.540) 2.178 7.821 ( 0.000 -1.503 -1.503) 2.125 8.100 ( 0.000 -5.058 -5.058) 7.153 8.257 ( 0.000 1.812 1.812) 2.563 8.405 ( 0.000 -2.249 -2.249) 3.180 8.856 ( 0.000 -2.757 -2.757) 3.899 8.944 ( 0.000 -2.072 -2.072) 2.930 8.984 ( 0.000 1.652 1.652) 2.337 9.059 ( 0.000 -0.155 -0.155) 0.219 9.105 ( 0.000 1.982 1.982) 2.803 9.182 ( 0.000 1.347 1.347) 1.905 9.507 ( 0.000 -6.375 -6.375) 9.016 9.678 ( 0.000 9.652 9.652) 13.651 9.692 ( 0.000 -4.750 -4.750) 6.717 10.230 ( 0.000 -4.506 -4.506) 6.372 10.326 ( 0.000 -1.943 -1.943) 2.748 10.579 ( 0.000 -9.159 -9.159) 12.953 11.847 ( 0.000 -3.917 -3.917) 5.540 11.958 ( 0.000 -7.673 -7.673) 10.852 12.017 ( 0.000 6.132 6.132) 8.672 12.213 ( 0.000 0.838 0.838) 1.186 12.573 ( 0.000 -4.059 -4.059) 5.741 12.714 ( 0.000 -4.318 -4.318) 6.106 13.519 ( 0.000 -2.458 -2.458) 3.476 13.684 ( 0.000 0.161 0.161) 0.228 13.893 ( 0.000 -4.767 -4.767) 6.742 13.905 ( 0.000 -4.248 -4.248) 6.008 14.020 ( 0.000 -0.915 -0.915) 1.295 14.051 ( 0.000 -0.519 -0.519) 0.734 14.478 ( 0.000 8.315 8.315) 11.759 14.704 ( 0.000 4.963 4.963) 7.019 14.746 ( 0.000 1.817 1.817) 2.570 14.830 ( 0.000 4.909 4.909) 6.942 15.152 ( 0.000 5.604 5.604) 7.926 15.339 ( 0.000 9.091 9.091) 12.856 15.388 ( 0.000 -0.433 -0.433) 0.612 15.399 ( 0.000 0.260 0.260) 0.367 15.634 ( 0.000 -6.146 -6.146) 8.692 15.797 ( 0.000 -2.086 -2.086) 2.950 15.975 ( 0.000 4.268 4.268) 6.036 16.027 ( 0.000 4.679 4.679) 6.617 25.357 ( 0.000 -3.062 -3.062) 4.330 25.456 ( 0.000 -3.789 -3.789) 5.359 25.627 ( 0.000 0.000 0.000) 0.000 25.632 ( 0.000 -1.773 -1.773) 2.508 25.711 ( 0.000 -1.881 -1.881) 2.660 25.825 ( 0.000 0.632 0.632) 0.894 25.861 ( 0.000 2.259 2.259) 3.194 25.902 ( 0.000 1.612 1.612) 2.280 25.940 ( 0.000 2.732 2.732) 3.864 26.003 ( 0.000 -4.162 -4.162) 5.885 26.039 ( 0.000 -0.619 -0.619) 0.876 26.287 ( 0.000 -2.440 -2.440) 3.450 26.328 ( 0.000 2.221 2.221) 3.141 26.437 ( 0.000 1.812 1.812) 2.563 26.578 ( 0.000 7.764 7.764) 10.981 26.671 ( 0.000 5.995 5.995) 8.478 27.425 ( 0.000 -3.230 -3.230) 4.568 27.472 ( 0.000 -3.574 -3.574) 5.055 27.520 ( 0.000 -0.044 -0.044) 0.062 27.680 ( 0.000 -2.720 -2.720) 3.846 27.855 ( 0.000 4.509 4.509) 6.376 27.899 ( 0.000 4.426 4.426) 6.259 28.576 ( 0.000 -3.015 -3.015) 4.263 28.815 ( 0.000 -7.337 -7.337) 10.377 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 0.000 10.493 10.493) 14.840 1.273 ( 0.000 0.045 0.045) 0.063 1.344 ( 0.000 3.781 3.781) 5.347 1.384 ( 0.000 -1.878 -1.878) 2.655 1.410 ( 0.000 -7.347 -7.347) 10.390 1.584 ( 0.000 0.583 0.583) 0.825 1.729 ( 0.000 -1.386 -1.386) 1.961 1.801 ( 0.000 -11.193 -11.193) 15.829 1.855 ( 0.000 2.810 2.810) 3.974 1.984 ( 0.000 -5.387 -5.387) 7.619 2.104 ( 0.000 1.241 1.241) 1.755 2.105 ( 0.000 1.264 1.264) 1.787 2.394 ( 0.000 3.057 3.057) 4.324 2.503 ( 0.000 -3.496 -3.496) 4.945 2.778 ( 0.000 -0.057 -0.057) 0.081 2.803 ( 0.000 -2.478 -2.478) 3.504 2.983 ( 0.000 -0.968 -0.968) 1.369 3.018 ( 0.000 -2.327 -2.327) 3.291 3.164 ( 0.000 2.146 2.146) 3.035 3.185 ( 0.000 2.066 2.066) 2.922 3.275 ( 0.000 5.680 5.680) 8.033 3.480 ( 0.000 -2.658 -2.658) 3.759 3.535 ( 0.000 3.898 3.898) 5.512 3.674 ( 0.000 -7.585 -7.585) 10.727 3.800 ( 0.000 5.010 5.010) 7.085 3.974 ( 0.000 -6.539 -6.539) 9.248 4.102 ( 0.000 4.834 4.834) 6.837 4.198 ( 0.000 6.469 6.469) 9.149 4.234 ( 0.000 -3.198 -3.198) 4.523 4.345 ( 0.000 -4.239 -4.239) 5.995 4.518 ( 0.000 1.810 1.810) 2.560 4.582 ( 0.000 -2.296 -2.296) 3.248 4.744 ( 0.000 0.132 0.132) 0.187 4.754 ( 0.000 -0.475 -0.475) 0.672 5.131 ( 0.000 3.715 3.715) 5.254 5.215 ( 0.000 -2.605 -2.605) 3.684 5.286 ( 0.000 0.342 0.342) 0.484 5.296 ( 0.000 -0.075 -0.075) 0.105 5.908 ( 0.000 3.704 3.704) 5.239 5.976 ( 0.000 -0.467 -0.467) 0.660 6.208 ( 0.000 5.190 5.190) 7.339 6.304 ( 0.000 3.986 3.986) 5.638 6.426 ( 0.000 2.678 2.678) 3.788 6.590 ( 0.000 -1.149 -1.149) 1.625 7.032 ( 0.000 -8.678 -8.678) 12.273 7.056 ( 0.000 -8.973 -8.973) 12.689 7.328 ( 0.000 4.467 4.467) 6.318 7.399 ( 0.000 0.339 0.339) 0.480 7.754 ( 0.000 4.794 4.794) 6.780 7.761 ( 0.000 4.233 4.233) 5.986 7.826 ( 0.000 4.381 4.381) 6.196 7.939 ( 0.000 -4.807 -4.807) 6.798 8.281 ( 0.000 0.192 0.192) 0.272 8.326 ( 0.000 -3.152 -3.152) 4.457 8.842 ( 0.000 1.732 1.732) 2.450 8.899 ( 0.000 -1.305 -1.305) 1.845 8.991 ( 0.000 -1.696 -1.696) 2.399 9.001 ( 0.000 -2.411 -2.411) 3.410 9.170 ( 0.000 0.823 0.823) 1.164 9.180 ( 0.000 1.701 1.701) 2.406 9.419 ( 0.000 -0.077 -0.077) 0.108 9.516 ( 0.000 -6.688 -6.688) 9.459 9.951 ( 0.000 8.550 8.550) 12.092 10.117 ( 0.000 -3.964 -3.964) 5.606 10.291 ( 0.000 0.089 0.089) 0.125 10.370 ( 0.000 -5.605 -5.605) 7.926 11.743 ( 0.000 -1.664 -1.664) 2.354 11.781 ( 0.000 -4.326 -4.326) 6.118 12.206 ( 0.000 5.835 5.835) 8.252 12.271 ( 0.000 2.147 2.147) 3.036 12.461 ( 0.000 -2.624 -2.624) 3.711 12.540 ( 0.000 -6.691 -6.691) 9.463 13.542 ( 0.000 3.732 3.732) 5.278 13.682 ( 0.000 -3.932 -3.932) 5.560 13.743 ( 0.000 -0.798 -0.798) 1.128 13.804 ( 0.000 -3.164 -3.164) 4.474 14.030 ( 0.000 1.123 1.123) 1.588 14.056 ( 0.000 -0.363 -0.363) 0.513 14.714 ( 0.000 7.191 7.191) 10.169 14.796 ( 0.000 0.973 0.973) 1.376 14.811 ( 0.000 2.721 2.721) 3.847 14.885 ( 0.000 -1.134 -1.134) 1.604 15.249 ( 0.000 2.377 2.377) 3.362 15.339 ( 0.000 -3.766 -3.766) 5.326 15.431 ( 0.000 1.557 1.557) 2.203 15.460 ( 0.000 -0.367 -0.367) 0.518 15.585 ( 0.000 4.126 4.126) 5.835 15.711 ( 0.000 -4.064 -4.064) 5.747 16.089 ( 0.000 3.202 3.202) 4.529 16.119 ( 0.000 1.334 1.334) 1.887 25.311 ( 0.000 -0.067 -0.067) 0.095 25.354 ( 0.000 -2.975 -2.975) 4.207 25.599 ( 0.000 -0.469 -0.469) 0.663 25.608 ( 0.000 -1.024 -1.024) 1.448 25.719 ( 0.000 2.181 2.181) 3.084 25.796 ( 0.000 -2.728 -2.728) 3.857 25.914 ( 0.000 1.237 1.237) 1.749 25.926 ( 0.000 0.229 0.229) 0.324 25.948 ( 0.000 0.341 0.341) 0.483 25.973 ( 0.000 -0.605 -0.605) 0.855 26.086 ( 0.000 3.616 3.616) 5.114 26.195 ( 0.000 -3.884 -3.884) 5.493 26.400 ( 0.000 2.645 2.645) 3.741 26.453 ( 0.000 -0.776 -0.776) 1.097 26.767 ( 0.000 4.827 4.827) 6.826 26.799 ( 0.000 2.502 2.502) 3.539 27.344 ( 0.000 -1.801 -1.801) 2.547 27.365 ( 0.000 -3.197 -3.197) 4.522 27.537 ( 0.000 1.444 1.444) 2.042 27.599 ( 0.000 -2.828 -2.828) 4.000 27.981 ( 0.000 3.618 3.618) 5.117 28.006 ( 0.000 2.207 2.207) 3.122 28.521 ( 0.000 0.045 0.045) 0.064 28.614 ( 0.000 -6.224 -6.224) 8.802 ======================= Grid point 8 (5/20) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 2.785 2.785 16.249) 16.719 0.673 ( 2.806 2.806 19.993) 20.383 1.458 ( 9.159 9.159 9.705) 16.185 1.498 ( 0.009 0.009 -3.631) 3.631 1.514 ( 5.808 5.808 9.913) 12.874 1.690 ( 1.777 1.777 4.712) 5.340 1.795 ( -6.167 -6.167 -8.691) 12.312 1.815 ( -6.439 -6.439 -5.336) 10.554 1.899 ( -3.925 -3.925 -2.663) 6.156 2.112 ( -5.817 -5.817 -11.102) 13.818 2.301 ( -1.869 -1.869 -11.015) 11.328 2.319 ( -2.465 -2.465 -8.405) 9.099 2.393 ( -2.312 -2.312 -1.316) 3.525 2.656 ( -3.808 -3.808 -1.176) 5.512 2.722 ( -4.992 -4.992 -1.006) 7.131 2.862 ( -0.361 -0.361 3.822) 3.856 3.028 ( -0.463 -0.463 -5.622) 5.660 3.072 ( -2.777 -2.777 -1.731) 4.292 3.141 ( 3.249 3.249 1.249) 4.762 3.153 ( 0.371 0.371 -1.077) 1.198 3.210 ( 0.216 0.216 3.517) 3.531 3.293 ( 0.443 0.443 10.751) 10.769 3.510 ( 3.037 3.037 -6.348) 7.665 3.712 ( -4.382 -4.382 5.548) 8.318 3.863 ( 4.053 4.053 5.259) 7.779 3.956 ( 2.701 2.701 -5.409) 6.621 4.095 ( -1.751 -1.751 4.661) 5.278 4.133 ( 0.308 0.308 -7.817) 7.829 4.255 ( -3.318 -3.318 -0.134) 4.694 4.445 ( -2.146 -2.146 -1.586) 3.425 4.526 ( 2.647 2.647 -2.781) 4.663 4.611 ( -0.721 -0.721 3.046) 3.212 4.767 ( 0.106 0.106 -2.836) 2.840 4.769 ( -0.376 -0.376 -2.293) 2.353 4.968 ( 1.851 1.851 6.882) 7.363 5.216 ( 1.619 1.619 2.833) 3.642 5.236 ( 1.778 1.778 3.519) 4.325 5.403 ( -3.853 -3.853 -5.385) 7.661 5.830 ( 1.250 1.250 1.435) 2.277 5.860 ( 1.738 1.738 3.435) 4.223 6.034 ( 1.218 1.218 5.930) 6.175 6.063 ( 3.577 3.577 3.572) 6.192 6.501 ( 3.222 3.222 1.746) 4.879 6.502 ( 4.056 4.056 2.592) 6.295 7.177 ( -1.190 -1.190 2.534) 3.042 7.314 ( 3.503 3.503 5.042) 7.068 7.328 ( 4.937 4.937 7.692) 10.389 7.403 ( 0.964 0.964 -9.516) 9.613 7.546 ( -4.056 -4.056 -12.205) 13.486 7.576 ( -2.712 -2.712 -6.121) 7.223 7.833 ( 0.348 0.348 -2.893) 2.934 8.208 ( 0.189 0.189 0.382) 0.466 8.211 ( -0.449 -0.449 1.787) 1.896 8.400 ( -4.298 -4.298 -1.490) 6.258 8.898 ( -1.606 -1.606 -3.488) 4.162 8.934 ( -1.794 -1.794 -1.238) 2.823 9.004 ( 1.221 1.221 0.489) 1.794 9.013 ( 2.846 2.846 0.110) 4.026 9.090 ( 0.279 0.279 -2.206) 2.241 9.168 ( 1.300 1.300 5.180) 5.496 9.597 ( 3.858 3.858 7.789) 9.510 9.615 ( -6.676 -6.676 -3.838) 10.192 9.688 ( -5.390 -5.390 1.228) 7.720 10.284 ( -1.376 -1.376 -5.905) 6.218 10.318 ( -1.004 -1.004 -3.712) 3.974 10.651 ( -5.726 -5.726 -11.457) 14.030 11.889 ( 4.633 4.633 8.399) 10.652 11.921 ( -2.784 -2.784 -11.496) 12.151 12.078 ( -8.166 -8.166 1.515) 11.648 12.181 ( -1.892 -1.892 -0.165) 2.680 12.597 ( 0.360 0.360 -7.845) 7.861 12.749 ( -5.575 -5.575 2.935) 8.413 13.594 ( -0.899 -0.899 -3.858) 4.062 13.633 ( -0.478 -0.478 -3.166) 3.237 13.938 ( -0.191 -0.191 2.470) 2.485 13.941 ( -3.893 -3.893 -5.508) 7.788 13.971 ( -1.091 -1.091 -6.762) 6.936 14.098 ( -9.156 -9.156 2.199) 13.134 14.475 ( 7.009 7.009 3.400) 10.479 14.504 ( 3.589 3.589 9.171) 10.482 14.741 ( -0.103 -0.103 3.917) 3.920 14.944 ( 17.210 17.210 -2.262) 24.443 15.140 ( 4.747 4.747 7.349) 9.954 15.181 ( 6.650 6.650 8.390) 12.603 15.378 ( -0.709 -0.709 -1.950) 2.192 15.396 ( -0.279 -0.279 -0.221) 0.453 15.695 ( -5.366 -5.366 -4.834) 8.998 15.809 ( 3.257 3.257 -5.427) 7.118 15.968 ( 0.552 0.552 6.695) 6.740 15.971 ( 0.793 0.793 8.072) 8.149 25.394 ( -3.156 -3.156 -3.943) 5.956 25.449 ( -4.957 -4.957 -0.602) 7.036 25.623 ( 2.419 2.419 -3.993) 5.258 25.692 ( -1.757 -1.757 -0.045) 2.485 25.764 ( 1.381 1.381 -1.702) 2.591 25.779 ( -1.413 -1.413 0.298) 2.020 25.841 ( 1.642 1.642 2.318) 3.282 25.856 ( -2.434 -2.434 4.379) 5.570 25.909 ( 0.713 0.713 2.194) 2.414 26.024 ( 0.437 0.437 -4.598) 4.639 26.080 ( -3.986 -3.986 -1.996) 5.980 26.247 ( -4.978 -4.978 0.093) 7.040 26.390 ( 6.262 6.262 1.368) 8.960 26.457 ( 6.659 6.659 4.200) 10.311 26.493 ( 7.626 7.626 -0.271) 10.788 26.602 ( 3.628 3.628 5.948) 7.856 27.432 ( 0.677 0.677 -9.040) 9.090 27.453 ( 1.976 1.976 -8.752) 9.187 27.569 ( -3.008 -3.008 5.375) 6.855 27.731 ( -3.453 -3.453 2.712) 5.586 27.812 ( 1.794 1.794 4.174) 4.885 27.863 ( 0.032 0.032 6.983) 6.983 28.597 ( -2.132 -2.132 -3.482) 4.606 28.866 ( -6.858 -6.858 -5.423) 11.113 ======================= Grid point 9 (6/20) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -4.666 4.331 12.022) 13.603 1.014 ( -10.218 5.334 16.770) 20.349 1.366 ( -2.759 -4.436 -9.653) 10.976 1.407 ( -4.049 -2.022 -6.909) 8.260 1.535 ( -4.042 -12.972 -4.029) 14.172 1.589 ( -5.038 -6.494 -0.840) 8.262 1.699 ( -8.652 -3.631 -1.809) 9.556 1.795 ( -7.624 -5.993 -0.379) 9.705 1.931 ( 5.378 0.107 -2.300) 5.850 1.995 ( 2.858 5.700 3.461) 7.255 2.136 ( 7.306 0.847 -7.733) 10.672 2.230 ( 5.639 -1.447 1.582) 6.033 2.366 ( -1.370 -0.107 1.593) 2.103 2.573 ( 0.667 -5.829 -0.347) 5.877 2.700 ( -7.719 1.520 -1.023) 7.934 2.854 ( -1.088 -7.523 -0.587) 7.624 2.962 ( -7.100 -0.877 -0.304) 7.161 3.018 ( -3.830 -3.566 3.062) 6.063 3.148 ( 3.114 3.590 0.898) 4.837 3.199 ( 4.331 2.486 2.302) 5.498 3.271 ( 2.439 -1.008 2.785) 3.837 3.454 ( -0.169 4.843 2.648) 5.523 3.518 ( 2.790 0.971 4.700) 5.552 3.707 ( -5.271 -0.716 -2.486) 5.872 3.794 ( -0.640 -6.841 -5.338) 8.701 3.982 ( -3.840 1.151 -2.101) 4.526 4.057 ( -2.661 -2.259 2.453) 4.266 4.149 ( 6.311 6.617 0.699) 9.171 4.265 ( 2.032 1.403 -0.767) 2.585 4.388 ( -1.736 -2.674 -1.901) 3.712 4.504 ( 1.982 1.379 -2.526) 3.494 4.594 ( -0.622 -0.603 -3.533) 3.637 4.736 ( 0.737 0.993 -2.231) 2.551 4.748 ( -0.253 0.996 -2.150) 2.383 5.097 ( 0.118 1.264 7.406) 7.514 5.248 ( -0.546 -2.535 1.367) 2.931 5.282 ( -2.468 -1.094 0.735) 2.798 5.304 ( -1.627 -3.043 1.275) 3.679 5.916 ( 6.558 2.742 5.632) 9.069 6.003 ( 4.659 4.236 5.645) 8.457 6.144 ( 1.081 3.783 4.807) 6.212 6.190 ( 0.379 7.116 6.431) 9.599 6.474 ( 4.202 -1.566 -4.128) 6.096 6.562 ( 0.519 5.110 -2.097) 5.548 7.123 ( -1.648 -5.158 -18.737) 19.504 7.154 ( -0.844 -4.934 -14.201) 15.057 7.278 ( 0.414 2.112 2.870) 3.588 7.434 ( 6.689 1.090 1.207) 6.884 7.621 ( 0.103 10.937 6.120) 12.534 7.686 ( 3.342 7.601 8.895) 12.168 7.821 ( 2.415 1.490 0.952) 2.993 8.098 ( 4.936 -9.919 -1.505) 11.181 8.261 ( -3.697 1.572 0.312) 4.029 8.331 ( -3.889 -2.454 -1.291) 4.777 8.834 ( -0.830 -2.058 -0.564) 2.290 8.895 ( -3.429 -2.463 -1.386) 4.443 9.002 ( -0.258 -0.740 0.528) 0.945 9.033 ( -0.302 -1.646 -1.307) 2.123 9.096 ( -1.909 5.415 -1.704) 5.989 9.183 ( 1.631 0.158 -3.210) 3.604 9.470 ( -2.121 -8.040 2.067) 8.568 9.584 ( -5.901 -6.130 -1.144) 8.585 9.850 ( 2.534 6.705 10.026) 12.324 10.163 ( -0.114 -3.224 -5.269) 6.178 10.264 ( -3.386 -0.218 -2.668) 4.316 10.424 ( -3.624 -5.773 -8.568) 10.949 11.766 ( -2.205 -3.318 -3.131) 5.067 11.881 ( -2.944 -9.791 -0.355) 10.231 12.131 ( -0.139 2.530 8.340) 8.716 12.212 ( -3.784 1.662 4.664) 6.232 12.470 ( -2.412 -1.998 -7.316) 7.958 12.634 ( -6.077 -11.014 -2.049) 12.745 13.544 ( 3.301 -0.524 1.406) 3.626 13.641 ( -3.720 2.836 -0.490) 4.703 13.820 ( 0.150 -4.770 -5.324) 7.150 13.847 ( -0.544 -4.128 -2.982) 5.122 13.958 ( -5.034 0.210 0.074) 5.039 14.026 ( -8.149 -4.409 2.123) 9.505 14.667 ( 9.227 10.304 6.101) 15.117 14.731 ( 3.350 7.551 7.162) 10.933 14.817 ( 4.060 2.186 4.373) 6.355 15.040 ( 17.058 1.780 -3.426) 17.490 15.217 ( 1.752 3.322 -1.166) 3.933 15.326 ( -2.340 6.176 -4.640) 8.071 15.372 ( 0.001 2.611 -1.197) 2.872 15.425 ( 1.654 4.882 -3.153) 6.042 15.571 ( -1.468 -2.888 1.392) 3.526 15.760 ( 5.208 2.811 -8.179) 10.096 16.066 ( -0.467 0.134 6.727) 6.744 16.104 ( -0.018 0.546 7.316) 7.336 25.310 ( -2.378 -2.362 -1.485) 3.666 25.367 ( -4.991 -4.550 -1.565) 6.933 25.613 ( 1.098 0.060 -0.506) 1.210 25.657 ( -1.168 -2.763 0.590) 3.057 25.715 ( 3.496 -1.745 0.355) 3.924 25.802 ( -1.877 0.440 -1.280) 2.315 25.893 ( -2.588 1.200 1.653) 3.297 25.903 ( 0.014 1.497 2.405) 2.833 25.958 ( -0.328 1.543 1.824) 2.411 25.970 ( 1.494 -1.417 -2.032) 2.893 26.019 ( -2.424 0.303 -0.928) 2.613 26.176 ( -7.488 -4.385 -1.724) 8.848 26.466 ( 12.150 3.199 1.946) 12.713 26.551 ( 11.001 2.319 -0.737) 11.267 26.663 ( 2.350 11.463 3.204) 12.132 26.741 ( 1.902 7.135 2.084) 7.673 27.297 ( -0.103 3.779 -13.611) 14.126 27.338 ( 2.255 4.635 -13.416) 14.372 27.593 ( -3.013 -6.957 8.591) 11.458 27.699 ( -2.271 -9.177 5.685) 11.032 27.936 ( 0.272 3.078 7.016) 7.666 27.982 ( -0.312 0.585 8.323) 8.349 28.514 ( -3.032 -2.502 -2.694) 4.766 28.670 ( -6.802 -8.625 -6.037) 12.534 ======================= Grid point 10 (7/20) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -14.944 0.991 -0.991) 15.010 1.144 ( -15.353 -1.336 1.336) 15.469 1.246 ( -2.740 -4.498 4.498) 6.926 1.318 ( -7.854 -6.218 6.218) 11.790 1.459 ( -4.303 0.329 -0.329) 4.328 1.532 ( -4.926 -3.629 3.629) 7.114 1.613 ( -8.947 0.893 -0.893) 9.035 1.681 ( -10.730 -3.850 3.850) 12.032 1.944 ( 9.099 3.276 -3.276) 10.210 2.013 ( 11.704 -1.568 1.568) 11.912 2.127 ( 5.821 4.379 -4.379) 8.499 2.245 ( 7.611 -2.723 2.723) 8.530 2.455 ( -0.137 -0.685 0.685) 0.979 2.470 ( 0.916 -1.766 1.766) 2.660 2.706 ( -7.132 1.896 -1.896) 7.619 2.785 ( -2.214 -4.167 4.167) 6.295 2.948 ( -5.981 -1.269 1.269) 6.245 2.985 ( -4.198 -3.765 3.765) 6.780 3.201 ( 4.074 1.678 -1.678) 4.715 3.264 ( 5.504 -2.671 2.671) 6.675 3.391 ( 1.502 1.582 -1.582) 2.694 3.416 ( 3.251 0.100 -0.100) 3.254 3.547 ( -5.134 0.843 -0.843) 5.270 3.620 ( -0.501 -4.036 4.036) 5.729 3.835 ( -5.381 -0.150 0.150) 5.385 3.847 ( -5.576 -1.073 1.073) 5.779 4.153 ( 1.111 3.136 -3.136) 4.572 4.193 ( 1.676 1.060 -1.060) 2.248 4.258 ( 1.578 2.792 -2.792) 4.252 4.326 ( 3.736 -1.338 1.338) 4.188 4.531 ( 0.094 2.210 -2.210) 3.126 4.531 ( 0.171 2.322 -2.322) 3.288 4.729 ( 0.104 2.354 -2.354) 3.331 4.735 ( 0.415 2.341 -2.341) 3.337 5.190 ( -1.383 -3.155 3.155) 4.671 5.194 ( -1.054 -3.227 3.227) 4.684 5.283 ( -3.238 -1.777 1.777) 4.098 5.303 ( -1.900 -2.973 2.973) 4.614 6.001 ( 6.449 -0.496 0.496) 6.487 6.041 ( 7.999 -2.837 2.837) 8.948 6.268 ( 0.415 1.267 -1.267) 1.839 6.284 ( 0.410 0.176 -0.176) 0.479 6.522 ( 2.555 2.667 -2.667) 4.555 6.545 ( 3.303 1.203 -1.203) 3.715 6.896 ( -2.066 8.027 -8.027) 11.538 6.944 ( -0.425 5.595 -5.595) 7.923 7.382 ( 3.526 1.990 -1.990) 4.511 7.418 ( 4.539 0.274 -0.274) 4.556 7.736 ( -2.053 4.222 -4.222) 6.314 7.808 ( 2.868 -0.603 0.603) 2.992 7.925 ( 3.220 -0.563 0.563) 3.317 7.966 ( 5.629 -3.610 3.610) 7.599 8.261 ( -4.267 -0.363 0.363) 4.298 8.311 ( -0.761 -3.735 3.735) 5.337 8.836 ( -4.242 0.176 -0.176) 4.250 8.838 ( -3.919 -0.247 0.247) 3.934 8.989 ( 0.768 -0.459 0.459) 1.005 9.008 ( 1.001 -1.810 1.810) 2.748 9.120 ( -2.476 4.989 -4.989) 7.477 9.167 ( -0.133 2.526 -2.526) 3.574 9.466 ( -2.257 -5.122 5.122) 7.587 9.482 ( -1.387 -5.477 5.477) 7.869 10.026 ( -0.873 1.901 -1.901) 2.826 10.063 ( 1.368 -0.310 0.310) 1.436 10.257 ( -4.556 2.137 -2.137) 5.467 10.292 ( -3.028 -0.526 0.526) 3.118 11.743 ( -2.818 -3.347 3.347) 5.509 11.778 ( -1.496 -5.316 5.316) 7.665 12.252 ( -1.542 -0.788 0.788) 1.903 12.263 ( -0.903 -0.174 0.174) 0.936 12.425 ( -6.663 -1.743 1.743) 7.104 12.463 ( -4.604 -3.404 3.404) 6.661 13.607 ( 0.088 0.026 -0.026) 0.095 13.629 ( -0.004 -1.419 1.419) 2.007 13.726 ( -0.149 2.298 -2.298) 3.253 13.790 ( 1.571 -1.835 1.835) 3.034 13.969 ( -8.568 0.456 -0.456) 8.592 14.006 ( -7.602 -2.171 2.171) 8.199 14.810 ( 8.263 2.368 -2.368) 8.916 14.859 ( 6.758 -1.242 1.242) 6.982 14.922 ( 7.965 0.805 -0.805) 8.045 14.944 ( 11.650 -0.401 0.401) 11.664 15.230 ( -2.285 5.372 -5.372) 7.933 15.283 ( 1.134 1.861 -1.861) 2.865 15.398 ( -2.779 4.273 -4.273) 6.651 15.421 ( -2.299 2.136 -2.136) 3.796 15.648 ( 4.819 4.243 -4.243) 7.696 15.669 ( 6.676 4.197 -4.197) 8.932 16.123 ( -1.760 -2.148 2.148) 3.510 16.161 ( 0.825 -3.839 3.839) 5.492 25.294 ( -3.407 -0.570 0.570) 3.501 25.308 ( -3.279 -1.394 1.394) 3.826 25.608 ( 0.611 -0.958 0.958) 1.486 25.637 ( 0.528 -2.896 2.896) 4.129 25.738 ( -1.178 0.978 -0.978) 1.816 25.762 ( 1.554 -0.561 0.561) 1.745 25.919 ( -0.339 0.363 -0.363) 0.615 25.924 ( -0.711 0.224 -0.224) 0.779 25.958 ( 0.983 0.608 -0.608) 1.306 25.968 ( 0.731 0.322 -0.322) 0.861 26.075 ( -6.419 -0.239 0.239) 6.428 26.083 ( -6.255 -0.678 0.678) 6.328 26.532 ( 11.957 1.020 -1.020) 12.044 26.534 ( 12.410 0.988 -0.988) 12.488 26.798 ( 1.916 3.345 -3.345) 5.104 26.807 ( 2.471 2.871 -2.871) 4.753 27.211 ( -1.069 11.179 -11.179) 15.846 27.261 ( 2.203 10.577 -10.577) 15.119 27.615 ( -3.601 -8.910 8.910) 13.105 27.659 ( -1.698 -9.262 9.262) 13.208 28.027 ( 0.067 -2.181 2.181) 3.085 28.055 ( 1.075 -4.397 4.397) 6.311 28.505 ( -5.752 -0.421 0.421) 5.783 28.511 ( -5.484 -0.853 0.853) 5.615 ======================= Grid point 17 (8/20) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -10.163 -10.163 7.795) 16.351 1.012 ( -15.019 -15.019 -1.055) 21.266 1.263 ( -1.850 -1.850 10.188) 10.519 1.363 ( -3.149 -3.149 8.073) 9.220 1.419 ( -8.111 -8.111 -0.616) 11.487 1.514 ( -4.942 -4.942 2.015) 7.273 1.555 ( -6.846 -6.846 0.610) 9.701 1.596 ( -13.055 -13.055 -1.701) 18.541 2.002 ( 7.676 7.676 -4.948) 11.930 2.115 ( 8.473 8.473 -0.594) 11.997 2.169 ( 5.515 5.515 -4.286) 8.900 2.327 ( 2.894 2.894 1.288) 4.291 2.405 ( 0.896 0.896 6.312) 6.438 2.563 ( -2.840 -2.840 -5.355) 6.694 2.578 ( -3.646 -3.646 0.725) 5.207 2.845 ( -4.398 -4.398 3.964) 7.376 2.885 ( -5.706 -5.706 3.576) 8.827 2.985 ( -6.977 -6.977 4.233) 10.737 3.254 ( 4.364 4.364 -0.362) 6.182 3.272 ( 5.784 5.784 3.070) 8.737 3.376 ( 0.727 0.727 6.768) 6.845 3.455 ( -0.484 -0.484 0.064) 0.688 3.524 ( -2.475 -2.475 -9.860) 10.463 3.660 ( 0.806 0.806 8.108) 8.188 3.744 ( -5.159 -5.159 2.789) 7.811 3.840 ( -7.463 -7.463 -4.256) 11.380 4.120 ( 4.066 4.066 2.243) 6.173 4.185 ( 3.202 3.202 -4.147) 6.141 4.267 ( 1.850 1.850 -3.648) 4.490 4.372 ( 0.478 0.478 0.753) 1.012 4.500 ( 2.778 2.778 -2.296) 4.550 4.526 ( 1.185 1.185 -5.189) 5.453 4.710 ( 1.487 1.487 -3.351) 3.956 4.712 ( 2.532 2.532 -4.380) 5.658 5.190 ( -1.983 -1.983 7.214) 7.740 5.239 ( -4.431 -4.431 2.651) 6.803 5.258 ( -3.654 -3.654 2.630) 5.798 5.311 ( -3.782 -3.782 4.085) 6.730 6.095 ( 5.092 5.092 3.370) 7.951 6.126 ( 3.345 3.345 2.412) 5.310 6.257 ( 3.758 3.758 3.646) 6.445 6.262 ( 1.622 1.622 2.073) 3.092 6.534 ( 6.008 6.008 1.948) 8.718 6.545 ( 4.920 4.920 -2.231) 7.307 6.827 ( 0.131 0.131 -18.200) 18.201 6.886 ( -1.542 -1.542 -17.684) 17.818 7.388 ( 5.880 5.880 3.366) 8.971 7.482 ( 4.206 4.206 -5.448) 8.066 7.656 ( 1.352 1.352 -1.367) 2.350 7.841 ( 3.857 3.857 2.564) 6.027 7.926 ( 3.095 3.095 6.301) 7.673 8.084 ( -2.915 -2.915 -6.266) 7.500 8.217 ( -2.581 -2.581 4.957) 6.156 8.342 ( -2.202 -2.202 6.686) 7.376 8.801 ( -3.230 -3.230 0.049) 4.569 8.805 ( -3.522 -3.522 -2.237) 5.460 9.014 ( 0.857 0.857 -0.527) 1.322 9.020 ( 1.654 1.654 -2.639) 3.526 9.052 ( -0.472 -0.472 0.365) 0.761 9.140 ( 0.553 0.553 -3.755) 3.835 9.487 ( -4.810 -4.810 7.290) 9.970 9.529 ( -6.040 -6.040 3.715) 9.314 9.983 ( 2.840 2.840 2.529) 4.747 10.104 ( 0.203 0.203 -1.488) 1.516 10.181 ( -1.841 -1.841 -3.464) 4.334 10.278 ( -4.180 -4.180 -2.670) 6.486 11.747 ( -3.738 -3.738 6.081) 8.058 11.821 ( -7.629 -7.629 2.272) 11.025 12.236 ( 0.535 0.535 5.165) 5.220 12.274 ( -0.848 -0.848 9.240) 9.318 12.349 ( -3.954 -3.954 -1.741) 5.857 12.478 ( -9.501 -9.501 -3.696) 13.935 13.604 ( 0.850 0.850 1.472) 1.900 13.613 ( 0.424 0.424 0.112) 0.610 13.767 ( -0.637 -0.637 -2.103) 2.288 13.823 ( -1.396 -1.396 2.613) 3.275 13.881 ( -3.994 -3.994 -1.544) 5.855 13.938 ( -5.883 -5.883 1.671) 8.487 14.880 ( 10.538 10.538 4.430) 15.547 14.924 ( 6.839 6.839 5.114) 10.940 14.956 ( 5.637 5.637 3.742) 8.806 15.121 ( 2.926 2.926 -11.250) 11.987 15.141 ( -1.102 -1.102 -5.096) 5.328 15.262 ( 3.881 3.881 -2.957) 6.234 15.326 ( 1.448 1.448 -6.869) 7.168 15.358 ( 1.473 1.473 -4.607) 5.056 15.638 ( 6.827 6.827 -0.839) 9.691 15.712 ( 6.290 6.290 -10.252) 13.573 16.123 ( -2.454 -2.454 4.625) 5.783 16.199 ( -1.171 -1.171 5.388) 5.637 25.271 ( -2.345 -2.345 1.394) 3.598 25.294 ( -4.000 -4.000 0.359) 5.668 25.638 ( -0.829 -0.829 2.731) 2.972 25.643 ( -2.429 -2.429 2.301) 4.135 25.719 ( -0.514 -0.514 -2.346) 2.456 25.816 ( 2.275 2.275 1.013) 3.373 25.877 ( -1.061 -1.061 1.681) 2.254 25.920 ( -0.668 -0.668 -1.806) 2.038 25.965 ( 0.265 0.265 -1.336) 1.388 25.978 ( 0.614 0.614 1.577) 1.800 25.994 ( 0.335 0.335 1.717) 1.781 26.064 ( -4.709 -4.709 -2.172) 7.005 26.632 ( 7.552 7.552 -0.285) 10.684 26.662 ( 6.580 6.580 -2.831) 9.727 26.756 ( 7.155 7.155 0.133) 10.119 26.790 ( 5.420 5.420 -2.153) 7.962 27.112 ( 3.911 3.911 -14.297) 15.330 27.190 ( 6.151 6.151 -14.234) 16.681 27.660 ( -6.497 -6.497 10.560) 13.997 27.713 ( -8.167 -8.167 6.628) 13.316 28.048 ( 1.051 1.051 5.731) 5.921 28.109 ( -1.197 -1.197 9.197) 9.351 28.435 ( -3.998 -3.998 0.229) 5.658 28.490 ( -7.803 -7.803 -3.288) 11.514 ======================= Grid point 64 (9/20) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 3.714 3.714 3.714) 6.433 0.766 ( 3.714 3.714 3.714) 6.433 1.439 ( -5.981 -5.981 -5.981) 10.359 1.439 ( -5.981 -5.981 -5.981) 10.359 1.557 ( -8.630 -8.630 -8.630) 14.948 1.557 ( -8.630 -8.630 -8.630) 14.948 1.598 ( -6.057 -6.057 -6.057) 10.492 1.713 ( -5.409 -5.409 -5.409) 9.369 1.990 ( 2.711 2.711 2.711) 4.696 2.027 ( 11.937 11.937 11.937) 20.676 2.262 ( -1.155 -1.155 -1.155) 2.001 2.262 ( -1.155 -1.155 -1.155) 2.001 2.342 ( -0.602 -0.602 -0.602) 1.043 2.603 ( -1.671 -1.671 -1.671) 2.894 2.603 ( -1.671 -1.671 -1.671) 2.894 2.886 ( 0.857 0.857 0.857) 1.484 2.914 ( -5.199 -5.199 -5.199) 9.005 2.914 ( -5.199 -5.199 -5.199) 9.005 3.167 ( 0.971 0.971 0.971) 1.681 3.252 ( 2.426 2.426 2.426) 4.202 3.252 ( 2.426 2.426 2.426) 4.202 3.406 ( 6.458 6.458 6.458) 11.185 3.590 ( -1.007 -1.007 -1.007) 1.743 3.590 ( -1.007 -1.007 -1.007) 1.743 3.924 ( -6.483 -6.483 -6.483) 11.229 3.924 ( -6.483 -6.483 -6.483) 11.229 3.990 ( 4.806 4.806 4.806) 8.325 4.241 ( 3.253 3.253 3.253) 5.634 4.241 ( 3.253 3.253 3.253) 5.634 4.375 ( -2.473 -2.473 -2.473) 4.284 4.579 ( -0.553 -0.553 -0.553) 0.957 4.579 ( -0.553 -0.553 -0.553) 0.957 4.758 ( -0.324 -0.324 -0.324) 0.561 4.758 ( -0.324 -0.324 -0.324) 0.561 5.044 ( 3.220 3.220 3.220) 5.578 5.247 ( -0.286 -0.286 -0.286) 0.496 5.247 ( -0.286 -0.286 -0.286) 0.496 5.285 ( -4.084 -4.084 -4.084) 7.074 5.967 ( 7.077 7.077 7.077) 12.258 5.967 ( 7.077 7.077 7.077) 12.258 6.098 ( 3.150 3.150 3.150) 5.456 6.152 ( 2.817 2.817 2.817) 4.879 6.564 ( 0.675 0.675 0.675) 1.169 6.564 ( 0.675 0.675 0.675) 1.169 7.213 ( 4.198 4.198 4.198) 7.271 7.277 ( -8.462 -8.462 -8.462) 14.656 7.277 ( -8.462 -8.462 -8.462) 14.656 7.524 ( 2.715 2.715 2.715) 4.702 7.577 ( 7.750 7.750 7.750) 13.423 7.577 ( 7.750 7.750 7.750) 13.423 7.848 ( 0.903 0.903 0.903) 1.565 8.210 ( -0.935 -0.935 -0.935) 1.620 8.210 ( -0.935 -0.935 -0.935) 1.620 8.270 ( -3.700 -3.700 -3.700) 6.409 8.855 ( -2.346 -2.346 -2.346) 4.064 8.855 ( -2.346 -2.346 -2.346) 4.064 9.027 ( -0.603 -0.603 -0.603) 1.045 9.027 ( -0.603 -0.603 -0.603) 1.045 9.075 ( -0.810 -0.810 -0.810) 1.402 9.216 ( 1.030 1.030 1.030) 1.784 9.492 ( -4.273 -4.273 -4.273) 7.401 9.492 ( -4.273 -4.273 -4.273) 7.401 9.785 ( 7.815 7.815 7.815) 13.537 10.229 ( -3.465 -3.465 -3.465) 6.001 10.229 ( -3.465 -3.465 -3.465) 6.001 10.466 ( -7.166 -7.166 -7.166) 12.413 11.827 ( -5.560 -5.560 -5.560) 9.631 11.827 ( -5.560 -5.560 -5.560) 9.631 12.054 ( 5.245 5.245 5.245) 9.084 12.139 ( -0.131 -0.131 -0.131) 0.226 12.558 ( -5.504 -5.504 -5.504) 9.533 12.558 ( -5.504 -5.504 -5.504) 9.533 13.596 ( -0.124 -0.124 -0.124) 0.215 13.596 ( -0.124 -0.124 -0.124) 0.215 13.846 ( -2.914 -2.914 -2.914) 5.047 13.909 ( -2.137 -2.137 -2.137) 3.701 13.909 ( -3.461 -3.461 -3.461) 5.995 13.909 ( -3.461 -3.461 -3.461) 5.995 14.701 ( 8.822 8.822 8.822) 15.279 14.701 ( 8.822 8.822 8.822) 15.279 14.811 ( 4.780 4.780 4.780) 8.280 15.251 ( 2.381 2.381 2.381) 4.124 15.251 ( 2.381 2.381 2.381) 4.124 15.352 ( -0.762 -0.762 -0.762) 1.319 15.352 ( -0.762 -0.762 -0.762) 1.319 15.430 ( 10.248 10.248 10.248) 17.750 15.536 ( -5.358 -5.358 -5.358) 9.280 15.902 ( 1.695 1.695 1.695) 2.936 16.009 ( 2.613 2.613 2.613) 4.527 16.009 ( 2.613 2.613 2.613) 4.527 25.319 ( -3.196 -3.196 -3.196) 5.536 25.319 ( -3.196 -3.196 -3.196) 5.536 25.639 ( -1.363 -1.363 -1.363) 2.360 25.639 ( -1.363 -1.363 -1.363) 2.360 25.780 ( 0.237 0.237 0.237) 0.410 25.796 ( 0.188 0.188 0.188) 0.325 25.796 ( 0.188 0.188 0.188) 0.325 25.890 ( 1.855 1.855 1.855) 3.213 25.945 ( 1.460 1.460 1.460) 2.529 26.016 ( -1.125 -1.125 -1.125) 1.949 26.016 ( -1.125 -1.125 -1.125) 1.949 26.116 ( -3.907 -3.907 -3.907) 6.767 26.599 ( 5.880 5.880 5.880) 10.185 26.599 ( 5.880 5.880 5.880) 10.185 26.698 ( 4.993 4.993 4.993) 8.648 26.698 ( 4.993 4.993 4.993) 8.648 27.439 ( -1.828 -1.828 -1.828) 3.167 27.468 ( -2.200 -2.200 -2.200) 3.810 27.468 ( -2.200 -2.200 -2.200) 3.810 27.634 ( -3.034 -3.034 -3.034) 5.254 27.895 ( 3.583 3.583 3.583) 6.205 27.895 ( 3.583 3.583 3.583) 6.205 28.512 ( -3.868 -3.868 -3.868) 6.700 28.653 ( -8.029 -8.029 -8.029) 13.907 ======================= Grid point 65 (10/20) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -22.008 -1.729 -1.729) 22.143 0.822 ( -20.474 -2.272 -2.272) 20.724 1.209 ( -2.721 -3.383 -3.383) 5.504 1.261 ( -3.230 -2.617 -2.617) 4.913 1.373 ( -4.268 -3.716 -3.716) 6.769 1.433 ( -7.986 -2.854 -2.854) 8.948 1.494 ( -12.451 -1.927 -1.927) 12.746 1.518 ( -10.685 -5.669 -5.669) 13.358 2.127 ( 13.616 3.972 3.972) 14.729 2.186 ( 12.598 -0.236 -0.236) 12.603 2.282 ( 5.630 1.263 1.263) 5.907 2.283 ( 5.068 1.572 1.572) 5.534 2.383 ( -0.881 4.861 4.861) 6.931 2.524 ( 0.930 -3.321 -3.321) 4.787 2.634 ( -5.720 2.158 2.158) 6.483 2.733 ( -1.066 -5.330 -5.330) 7.613 2.841 ( -8.440 -0.854 -0.854) 8.526 2.872 ( -9.623 -2.412 -2.412) 10.210 3.293 ( 6.042 4.023 4.023) 8.299 3.301 ( 5.687 1.099 1.099) 5.896 3.327 ( 3.277 6.202 6.202) 9.363 3.521 ( 1.180 0.054 0.054) 1.182 3.522 ( -0.382 -0.380 -0.380) 0.659 3.591 ( -3.144 -5.614 -5.614) 8.539 3.696 ( -5.937 -0.934 -0.934) 6.082 3.797 ( -10.642 -4.822 -4.822) 12.640 4.135 ( 3.488 5.382 5.382) 8.373 4.265 ( 2.129 -3.302 -3.302) 5.132 4.304 ( 3.556 2.379 2.379) 4.895 4.349 ( -1.372 -0.275 -0.275) 1.427 4.540 ( 1.877 -0.006 -0.006) 1.877 4.569 ( -0.824 -1.226 -1.226) 1.919 4.749 ( 0.650 0.106 0.106) 0.667 4.758 ( 0.190 -0.242 -0.242) 0.391 5.124 ( -0.110 2.342 2.342) 3.315 5.186 ( -1.466 -2.501 -2.501) 3.829 5.230 ( -3.842 -0.554 -0.554) 3.921 5.234 ( -3.745 -0.722 -0.722) 3.882 6.107 ( 11.434 3.108 3.108) 12.250 6.142 ( 8.890 1.110 1.110) 9.027 6.226 ( 1.057 5.521 5.521) 7.878 6.271 ( -1.358 4.707 4.707) 6.793 6.552 ( 7.296 2.136 2.136) 7.897 6.613 ( 1.486 1.493 1.493) 2.581 7.001 ( -3.633 -8.938 -8.938) 13.151 7.007 ( -4.685 -8.505 -8.505) 12.908 7.396 ( 5.965 7.635 7.635) 12.336 7.547 ( 8.815 -1.834 -1.834) 9.189 7.758 ( -0.564 3.541 3.541) 5.039 7.773 ( 0.858 2.785 2.785) 4.031 7.917 ( 3.911 4.942 4.942) 8.009 8.072 ( 5.635 -5.614 -5.614) 9.737 8.222 ( -4.807 -0.119 -0.119) 4.810 8.230 ( -4.381 0.541 0.541) 4.447 8.776 ( -4.064 -2.030 -2.030) 4.976 8.789 ( -5.588 -2.887 -2.887) 6.920 9.006 ( 2.524 0.719 0.719) 2.721 9.021 ( 2.323 -0.219 -0.219) 2.344 9.107 ( -3.434 2.786 2.786) 5.226 9.189 ( 0.252 -2.602 -2.602) 3.688 9.393 ( -1.799 -0.641 -0.641) 2.015 9.433 ( -5.183 -2.454 -2.454) 6.238 9.988 ( 2.978 5.829 5.829) 8.764 10.106 ( -0.171 -3.807 -3.807) 5.387 10.186 ( -5.792 0.233 0.233) 5.802 10.278 ( -5.344 -5.756 -5.756) 9.738 11.696 ( -3.039 -1.810 -1.810) 3.973 11.720 ( -4.560 -3.042 -3.042) 6.269 12.187 ( 0.161 4.071 4.071) 5.759 12.198 ( -2.136 3.610 3.610) 5.534 12.378 ( -4.041 -4.704 -4.704) 7.783 12.413 ( -6.860 -5.806 -5.806) 10.700 13.599 ( 2.581 1.530 1.530) 3.369 13.628 ( -0.852 0.600 0.600) 1.202 13.779 ( -0.150 -1.892 -1.892) 2.679 13.788 ( 0.922 -3.365 -3.365) 4.848 13.861 ( -7.051 0.026 0.026) 7.051 13.880 ( -7.629 -0.993 -0.993) 7.757 14.923 ( 9.783 5.761 5.761) 12.732 14.933 ( 9.844 6.045 6.045) 13.037 14.966 ( 7.851 6.461 6.461) 12.046 15.159 ( 7.969 -5.926 -5.926) 11.565 15.263 ( -0.280 -1.050 -1.050) 1.511 15.318 ( -1.823 -4.812 -4.812) 7.046 15.360 ( -3.628 1.499 1.499) 4.202 15.392 ( -4.924 -0.916 -0.916) 5.091 15.716 ( 9.726 7.644 7.644) 14.542 15.870 ( 9.311 -3.477 -3.477) 10.529 16.086 ( -1.046 2.140 2.140) 3.202 16.093 ( -2.513 1.882 1.882) 3.661 25.249 ( -2.728 -1.038 -1.038) 3.098 25.259 ( -3.819 -1.556 -1.556) 4.407 25.605 ( -1.139 -0.540 -0.540) 1.371 25.610 ( -1.875 -0.774 -0.774) 2.170 25.760 ( 3.674 0.224 0.224) 3.688 25.786 ( 1.278 -1.102 -1.102) 2.015 25.867 ( -4.063 2.947 2.947) 5.820 25.925 ( -0.370 -0.270 -0.270) 0.531 25.977 ( 1.403 -0.471 -0.471) 1.553 25.981 ( 0.562 0.818 0.818) 1.286 25.999 ( -1.095 -0.224 -0.224) 1.140 26.034 ( -4.822 -2.187 -2.187) 5.729 26.688 ( 11.886 2.527 2.527) 12.411 26.724 ( 9.836 0.444 0.444) 9.856 26.822 ( 4.385 5.000 5.000) 8.321 26.850 ( 3.106 3.191 3.191) 5.478 27.338 ( 0.808 -2.573 -2.573) 3.728 27.360 ( 0.123 -3.856 -3.856) 5.455 27.483 ( -5.588 1.671 1.671) 6.067 27.551 ( -4.535 -2.980 -2.980) 6.191 28.013 ( 3.605 3.979 3.979) 6.682 28.019 ( 2.766 3.656 3.656) 5.864 28.405 ( -7.103 -2.731 -2.731) 8.086 28.447 ( -9.738 -5.797 -5.797) 12.729 ======================= Grid point 69 (11/20) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 21.700 -0.000 -0.000) 21.700 0.623 ( 21.700 -0.000 -0.000) 21.700 1.222 ( 37.853 -0.000 -0.000) 37.853 1.484 ( -4.014 0.000 0.000) 4.014 1.484 ( -4.014 0.000 0.000) 4.014 1.668 ( 8.140 -0.000 -0.000) 8.140 1.916 ( -7.398 0.000 0.000) 7.398 1.923 ( -4.582 0.000 0.000) 4.582 1.923 ( -4.582 0.000 0.000) 4.582 2.160 ( -17.451 0.000 0.000) 17.451 2.360 ( -9.907 0.000 0.000) 9.907 2.360 ( -9.907 0.000 0.000) 9.907 2.428 ( -2.313 0.000 0.000) 2.313 2.771 ( 0.260 -0.000 -0.000) 0.260 2.800 ( -2.094 0.000 0.000) 2.094 2.903 ( -0.801 0.000 0.000) 0.801 2.903 ( -0.801 0.000 0.000) 0.801 3.048 ( 6.223 -0.000 -0.000) 6.223 3.171 ( -0.659 0.000 0.000) 0.659 3.171 ( -0.659 0.000 0.000) 0.659 3.216 ( 1.352 -0.000 -0.000) 1.352 3.288 ( 8.921 -0.000 -0.000) 8.921 3.476 ( -5.220 0.000 0.000) 5.220 3.791 ( 5.637 -0.000 -0.000) 5.637 3.791 ( 5.637 -0.000 -0.000) 5.637 3.880 ( -5.776 0.000 0.000) 5.776 4.100 ( 4.650 -0.000 -0.000) 4.650 4.166 ( -9.701 0.000 0.000) 9.701 4.326 ( -2.065 0.000 0.000) 2.065 4.476 ( -1.689 0.000 0.000) 1.689 4.476 ( -1.689 0.000 0.000) 1.689 4.638 ( 7.119 -0.000 -0.000) 7.119 4.762 ( -4.977 0.000 0.000) 4.977 4.762 ( -4.977 0.000 0.000) 4.977 4.945 ( 8.284 -0.000 -0.000) 8.284 5.189 ( 4.561 -0.000 -0.000) 4.561 5.189 ( 4.561 -0.000 -0.000) 4.561 5.466 ( -5.987 0.000 0.000) 5.987 5.841 ( -0.760 0.000 0.000) 0.760 5.841 ( -0.760 0.000 0.000) 0.760 5.990 ( 4.158 -0.000 -0.000) 4.158 6.031 ( 6.977 -0.000 -0.000) 6.977 6.428 ( 5.563 -0.000 -0.000) 5.563 6.428 ( 5.563 -0.000 -0.000) 5.563 7.219 ( 0.877 -0.000 -0.000) 0.877 7.254 ( 6.249 -0.000 -0.000) 6.249 7.254 ( 6.249 -0.000 -0.000) 6.249 7.382 ( -2.926 0.000 0.000) 2.926 7.607 ( -17.877 0.000 0.000) 17.877 7.607 ( -17.877 0.000 0.000) 17.877 7.827 ( -3.302 0.000 0.000) 3.302 8.223 ( 4.072 -0.000 -0.000) 4.072 8.223 ( 4.072 -0.000 -0.000) 4.072 8.469 ( -5.072 0.000 0.000) 5.072 8.922 ( -0.522 0.000 0.000) 0.522 8.953 ( -2.622 0.000 0.000) 2.622 8.953 ( -2.622 0.000 0.000) 2.622 8.979 ( 3.347 -0.000 -0.000) 3.347 9.077 ( -1.699 0.000 0.000) 1.699 9.153 ( 7.240 -0.000 -0.000) 7.240 9.540 ( 9.471 -0.000 -0.000) 9.471 9.760 ( -1.383 0.000 0.000) 1.383 9.776 ( -0.350 0.000 0.000) 0.350 10.303 ( -6.264 0.000 0.000) 6.264 10.303 ( -6.264 0.000 0.000) 6.264 10.744 ( -14.141 0.000 0.000) 14.141 11.814 ( 13.882 -0.000 -0.000) 13.882 11.966 ( -11.481 0.000 0.000) 11.481 12.209 ( -1.387 0.000 0.000) 1.387 12.209 ( -1.387 0.000 0.000) 1.387 12.590 ( -4.928 0.000 0.000) 4.928 12.832 ( 5.751 -0.000 -0.000) 5.751 13.618 ( -4.300 0.000 0.000) 4.300 13.618 ( -4.300 0.000 0.000) 4.300 13.919 ( 1.018 -0.000 -0.000) 1.018 14.000 ( -2.520 0.000 0.000) 2.520 14.018 ( -3.408 0.000 0.000) 3.408 14.361 ( -2.309 0.000 0.000) 2.309 14.361 ( -2.309 0.000 0.000) 2.309 14.498 ( 4.640 -0.000 -0.000) 4.640 14.526 ( 2.511 -0.000 -0.000) 2.511 14.767 ( 3.249 -0.000 -0.000) 3.249 15.049 ( 10.888 -0.000 -0.000) 10.888 15.049 ( 10.888 -0.000 -0.000) 10.888 15.389 ( -3.224 0.000 0.000) 3.224 15.389 ( -3.224 0.000 0.000) 3.224 15.763 ( -5.373 0.000 0.000) 5.373 15.793 ( -4.555 0.000 0.000) 4.555 15.958 ( 8.021 -0.000 -0.000) 8.021 15.958 ( 8.021 -0.000 -0.000) 8.021 25.487 ( -7.684 0.000 0.000) 7.684 25.540 ( 0.932 -0.000 -0.000) 0.932 25.540 ( 0.932 -0.000 -0.000) 0.932 25.704 ( -1.625 0.000 0.000) 1.625 25.760 ( -0.483 0.000 0.000) 0.483 25.802 ( 1.197 -0.000 -0.000) 1.197 25.802 ( 1.197 -0.000 -0.000) 1.197 25.875 ( 1.844 -0.000 -0.000) 1.844 25.957 ( 3.670 -0.000 -0.000) 3.670 26.016 ( -5.241 0.000 0.000) 5.241 26.185 ( -3.407 0.000 0.000) 3.407 26.292 ( 1.389 -0.000 -0.000) 1.389 26.292 ( 1.389 -0.000 -0.000) 1.389 26.342 ( 1.377 -0.000 -0.000) 1.377 26.342 ( 1.377 -0.000 -0.000) 1.377 26.531 ( 4.536 -0.000 -0.000) 4.536 27.420 ( -9.797 0.000 0.000) 9.797 27.420 ( -9.797 0.000 0.000) 9.797 27.613 ( 6.434 -0.000 -0.000) 6.434 27.788 ( 4.859 -0.000 -0.000) 4.859 27.788 ( 4.859 -0.000 -0.000) 4.859 27.863 ( 6.687 -0.000 -0.000) 6.687 28.627 ( -3.664 0.000 0.000) 3.664 28.982 ( -4.987 0.000 0.000) 4.987 ======================= Grid point 72 (12/20) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( -14.984 -14.984 11.711) 24.211 0.527 ( -12.802 -12.802 16.075) 24.211 1.256 ( -0.047 -0.047 0.047) 0.081 1.269 ( -2.504 -2.504 -0.236) 3.549 1.269 ( -0.677 -0.677 3.417) 3.549 1.329 ( -3.888 -3.888 3.888) 6.735 1.381 ( -4.862 -4.862 4.776) 8.372 1.381 ( -4.805 -4.805 4.891) 8.372 2.247 ( 8.254 8.254 -8.254) 14.296 2.312 ( 3.849 3.849 -3.979) 6.743 2.312 ( 3.936 3.936 -3.806) 6.743 2.373 ( -0.131 -0.131 0.131) 0.226 2.500 ( -0.772 -0.772 0.772) 1.336 2.506 ( -1.223 -1.223 -9.169) 9.331 2.506 ( 5.705 5.705 4.688) 9.331 2.740 ( -4.385 -4.385 2.175) 6.572 2.740 ( -2.912 -2.912 5.122) 6.572 2.747 ( -9.004 -9.004 9.004) 15.595 3.381 ( 2.713 2.713 -3.897) 5.469 3.381 ( 3.503 3.503 -2.319) 5.469 3.448 ( 1.074 1.074 -3.213) 3.554 3.448 ( 2.500 2.500 -0.361) 3.554 3.510 ( 1.880 1.880 -1.880) 3.257 3.598 ( -6.610 -6.610 2.819) 9.764 3.598 ( -4.082 -4.082 7.874) 9.764 3.649 ( -3.967 -3.967 3.967) 6.871 4.245 ( 1.626 1.626 -4.787) 5.310 4.245 ( 3.733 3.733 -0.572) 5.310 4.290 ( 0.446 0.446 -0.446) 0.772 4.357 ( -2.101 -2.101 2.101) 3.638 4.555 ( 0.734 0.734 -1.068) 1.490 4.555 ( 0.957 0.957 -0.623) 1.490 4.754 ( 0.683 0.683 -1.046) 1.424 4.754 ( 0.925 0.925 -0.563) 1.424 5.155 ( -1.286 -1.286 -0.039) 1.820 5.155 ( -0.403 -0.403 1.728) 1.820 5.176 ( -1.651 -1.651 1.651) 2.859 5.206 ( -3.085 -3.085 3.085) 5.343 6.219 ( 3.000 3.000 -3.231) 5.334 6.219 ( 3.154 3.154 -2.923) 5.334 6.278 ( 0.040 0.040 -0.040) 0.068 6.303 ( -0.905 -0.905 0.905) 1.567 6.680 ( 3.289 3.289 -3.681) 5.932 6.680 ( 3.551 3.551 -3.159) 5.932 6.850 ( -0.296 -0.296 -1.208) 1.279 6.850 ( 0.707 0.707 0.797) 1.279 7.588 ( 2.636 2.636 -7.673) 8.531 7.588 ( 5.994 5.994 -0.957) 8.531 7.669 ( 0.797 0.797 -0.797) 1.381 7.820 ( -5.304 -5.304 5.304) 9.186 8.038 ( 1.124 1.124 -7.275) 7.446 8.038 ( 5.224 5.224 0.926) 7.446 8.147 ( -2.309 -2.309 2.309) 3.998 8.248 ( -5.257 -5.257 5.257) 9.106 8.713 ( -2.225 -2.225 2.224) 3.853 8.713 ( -2.224 -2.224 2.225) 3.853 9.048 ( 1.785 1.785 -1.785) 3.092 9.095 ( 1.292 1.292 -3.851) 4.262 9.095 ( 2.998 2.998 -0.439) 4.262 9.124 ( -0.415 -0.415 0.415) 0.719 9.379 ( -3.760 -3.760 2.621) 5.928 9.379 ( -3.001 -3.001 4.139) 5.928 10.044 ( 2.223 2.223 -2.223) 3.851 10.125 ( -2.594 -2.594 -2.638) 4.519 10.125 ( 0.894 0.894 4.338) 4.519 10.163 ( -2.888 -2.888 2.888) 5.002 11.663 ( -2.823 -2.823 1.758) 4.362 11.663 ( -2.113 -2.113 3.177) 4.362 12.243 ( -1.368 -1.368 0.890) 2.129 12.243 ( -1.049 -1.049 1.527) 2.129 12.275 ( -0.237 -0.237 0.237) 0.410 12.301 ( -2.580 -2.580 2.580) 4.469 13.631 ( 0.732 0.732 -0.964) 1.414 13.631 ( 0.887 0.887 -0.654) 1.414 13.766 ( 0.261 0.261 -0.261) 0.452 13.790 ( -1.650 -1.650 1.113) 2.585 13.790 ( -1.292 -1.292 1.829) 2.585 13.809 ( -2.916 -2.916 2.916) 5.051 15.089 ( 3.459 3.459 -3.643) 6.100 15.089 ( 3.582 3.582 -3.398) 6.100 15.128 ( 1.749 1.749 -1.749) 3.029 15.148 ( 0.755 0.755 -8.603) 8.669 15.148 ( 5.987 5.987 1.860) 8.669 15.258 ( -2.112 -2.112 2.112) 3.658 15.338 ( -1.961 -1.961 1.295) 3.061 15.338 ( -1.517 -1.517 2.183) 3.061 15.890 ( 5.547 5.547 -9.620) 12.413 15.890 ( 8.262 8.262 -4.189) 12.413 16.048 ( -2.455 -2.455 2.455) 4.252 16.121 ( -4.585 -4.585 4.585) 7.942 25.220 ( -1.251 -1.251 1.006) 2.036 25.220 ( -1.088 -1.088 1.333) 2.036 25.590 ( -1.240 -1.240 1.106) 2.074 25.590 ( -1.151 -1.151 1.285) 2.074 25.768 ( 2.891 2.891 -2.891) 5.008 25.854 ( -0.499 -0.499 0.499) 0.865 25.860 ( -2.323 -2.323 -0.858) 3.395 25.860 ( -0.202 -0.202 3.383) 3.395 25.982 ( 0.705 0.705 -0.705) 1.222 25.986 ( 0.156 0.156 -0.156) 0.271 25.997 ( -0.452 -0.452 0.141) 0.654 25.997 ( -0.245 -0.245 0.555) 0.654 26.799 ( 2.878 2.878 -3.592) 5.428 26.799 ( 3.354 3.354 -2.640) 5.428 26.906 ( 2.704 2.704 -3.396) 5.114 26.906 ( 3.165 3.165 -2.473) 5.114 27.258 ( 6.444 6.444 -6.444) 11.161 27.340 ( 3.799 3.799 -3.799) 6.580 27.484 ( -7.682 -7.682 4.404) 11.723 27.484 ( -5.497 -5.497 8.775) 11.723 28.104 ( 2.639 2.639 -2.639) 4.571 28.109 ( 1.697 1.697 -1.697) 2.940 28.298 ( -5.247 -5.247 4.780) 8.827 28.298 ( -4.936 -4.936 5.403) 8.827 ======================= Grid point 77 (13/20) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 18.954 0.434 -0.000) 18.959 0.968 ( 18.357 -8.145 -0.000) 20.083 1.413 ( -5.313 0.972 0.000) 5.401 1.419 ( -4.775 -0.236 0.000) 4.781 1.702 ( 12.738 2.162 -0.000) 12.920 1.735 ( 3.135 2.901 -0.000) 4.272 1.762 ( -6.238 9.035 0.000) 10.979 1.799 ( 2.406 0.555 -0.000) 2.469 1.908 ( -1.713 -2.332 -0.000) 2.894 2.002 ( -7.077 -5.268 0.000) 8.823 2.160 ( -8.693 8.133 0.000) 11.905 2.210 ( -7.049 2.035 0.000) 7.337 2.399 ( 0.629 1.913 0.000) 2.014 2.677 ( 0.380 9.321 0.000) 9.329 2.773 ( -0.582 0.405 0.000) 0.709 2.900 ( -0.495 0.762 0.000) 0.908 2.977 ( 1.222 -5.931 -0.000) 6.055 3.090 ( 1.809 3.545 0.000) 3.980 3.140 ( 2.557 4.473 0.000) 5.153 3.189 ( 3.228 1.073 -0.000) 3.402 3.254 ( 3.381 0.353 -0.000) 3.400 3.389 ( 2.902 -4.638 -0.000) 5.471 3.484 ( 6.956 0.427 -0.000) 6.969 3.748 ( -6.195 1.338 0.000) 6.338 3.856 ( -1.570 0.786 0.000) 1.755 3.918 ( 2.824 -8.634 -0.000) 9.084 4.037 ( -3.489 1.824 0.000) 3.938 4.154 ( 1.026 -0.393 -0.000) 1.098 4.244 ( -4.107 3.619 0.000) 5.474 4.435 ( -3.382 1.031 0.000) 3.536 4.458 ( -3.452 -2.112 0.000) 4.046 4.625 ( -4.158 3.561 0.000) 5.474 4.693 ( -6.271 -2.427 0.000) 6.724 4.741 ( -1.826 -1.704 0.000) 2.497 5.088 ( 11.264 -0.060 -0.000) 11.264 5.263 ( 5.745 0.472 -0.000) 5.765 5.287 ( 5.092 -1.938 -0.000) 5.448 5.378 ( -0.980 3.998 0.000) 4.116 5.865 ( 5.288 -0.028 -0.000) 5.288 5.901 ( 5.193 -4.770 -0.000) 7.051 6.094 ( 4.715 -3.915 -0.000) 6.128 6.116 ( 5.638 -0.570 -0.000) 5.667 6.448 ( -4.834 -1.069 0.000) 4.950 6.475 ( -3.388 -5.162 -0.000) 6.175 7.194 ( -11.069 3.807 0.000) 11.705 7.220 ( -18.510 3.711 0.000) 18.878 7.268 ( -6.854 -0.902 0.000) 6.914 7.363 ( 2.281 -1.467 -0.000) 2.713 7.499 ( 10.374 -6.022 -0.000) 11.995 7.528 ( 3.129 -8.593 -0.000) 9.145 7.797 ( -0.778 -0.339 0.000) 0.849 8.206 ( 1.381 8.827 0.000) 8.935 8.279 ( 3.136 -0.434 -0.000) 3.166 8.371 ( -6.178 -0.429 0.000) 6.193 8.880 ( -0.507 3.421 0.000) 3.458 8.942 ( 0.250 0.598 0.000) 0.648 8.987 ( 1.563 -4.083 -0.000) 4.372 9.013 ( -1.028 -2.599 -0.000) 2.795 9.056 ( -1.088 0.414 0.000) 1.164 9.175 ( -4.010 0.200 0.000) 4.015 9.639 ( 2.874 8.699 0.000) 9.161 9.690 ( 2.373 3.321 0.000) 4.082 9.795 ( 8.452 1.269 -0.000) 8.547 10.194 ( -6.641 1.632 0.000) 6.839 10.252 ( -5.867 -4.340 0.000) 7.298 10.527 ( -11.022 4.556 0.000) 11.927 11.840 ( -1.689 3.827 0.000) 4.183 11.980 ( 6.662 1.569 -0.000) 6.844 12.165 ( 4.871 5.525 0.000) 7.366 12.222 ( 2.894 -1.366 -0.000) 3.200 12.509 ( -4.732 1.705 0.000) 5.030 12.828 ( 1.293 8.549 0.000) 8.646 13.546 ( -0.030 3.496 0.000) 3.496 13.619 ( -1.247 -4.500 -0.000) 4.670 13.872 ( -7.208 -0.773 0.000) 7.249 13.920 ( -2.330 7.056 0.000) 7.430 14.005 ( 3.445 2.714 -0.000) 4.386 14.197 ( 0.997 10.961 0.000) 11.007 14.444 ( 4.120 -10.472 -0.000) 11.253 14.636 ( 2.350 -10.389 -0.000) 10.651 14.718 ( 1.892 -10.694 -0.000) 10.860 14.799 ( 3.124 0.043 -0.000) 3.125 15.159 ( 2.459 -1.963 -0.000) 3.147 15.223 ( 1.045 -9.828 -0.000) 9.883 15.329 ( -6.549 -1.359 0.000) 6.689 15.342 ( -5.649 -3.144 0.000) 6.466 15.671 ( -5.274 5.408 0.000) 7.554 15.689 ( -7.928 -2.117 0.000) 8.206 16.077 ( 9.120 0.666 -0.000) 9.145 16.090 ( 8.458 -0.968 -0.000) 8.513 25.372 ( -2.587 3.476 0.000) 4.334 25.491 ( -1.011 6.541 0.000) 6.618 25.583 ( 1.371 -2.353 -0.000) 2.723 25.678 ( -2.346 -1.804 0.000) 2.960 25.735 ( 1.807 5.559 0.000) 5.845 25.818 ( 0.491 -0.143 -0.000) 0.511 25.859 ( 2.697 -3.158 -0.000) 4.153 25.904 ( 0.865 -0.978 -0.000) 1.306 25.958 ( 1.537 0.900 -0.000) 1.781 25.971 ( -2.163 0.013 0.000) 2.163 26.082 ( -1.907 5.475 0.000) 5.798 26.317 ( -0.108 3.282 0.000) 3.284 26.328 ( 1.245 -0.609 -0.000) 1.386 26.399 ( -0.009 -4.317 -0.000) 4.317 26.450 ( 1.392 -14.605 -0.000) 14.671 26.615 ( -0.090 -7.709 -0.000) 7.709 27.256 ( -15.153 -2.029 0.000) 15.288 27.262 ( -15.141 -2.754 0.000) 15.390 27.697 ( 9.440 4.062 -0.000) 10.277 27.835 ( 8.267 7.175 -0.000) 10.946 27.906 ( 9.258 -1.789 -0.000) 9.430 27.978 ( 9.084 -0.663 -0.000) 9.108 28.562 ( -3.549 1.555 0.000) 3.875 28.841 ( -6.421 7.456 0.000) 9.840 ======================= Grid point 85 (14/20) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 12.091 -1.345 -0.000) 12.165 1.287 ( -4.318 4.064 0.000) 5.930 1.337 ( 12.780 -8.179 -0.000) 15.173 1.379 ( 2.463 0.657 -0.000) 2.549 1.534 ( -0.467 11.386 0.000) 11.395 1.638 ( 1.950 4.496 0.000) 4.900 1.732 ( -5.482 4.340 0.000) 6.992 1.787 ( -6.041 6.911 0.000) 9.179 1.883 ( 4.008 0.316 -0.000) 4.020 1.944 ( -4.506 1.797 0.000) 4.851 2.115 ( 3.995 -1.972 -0.000) 4.455 2.163 ( 0.531 1.345 0.000) 1.446 2.431 ( 6.320 -0.785 -0.000) 6.368 2.557 ( -0.837 8.051 0.000) 8.095 2.777 ( 1.878 0.050 -0.000) 1.878 2.831 ( -1.624 4.181 0.000) 4.485 3.046 ( 2.504 3.980 0.000) 4.702 3.059 ( 1.425 4.052 0.000) 4.295 3.182 ( 6.218 -2.702 -0.000) 6.780 3.242 ( 3.266 4.847 0.000) 5.845 3.271 ( 6.339 -4.473 -0.000) 7.758 3.464 ( -4.944 2.984 0.000) 5.775 3.563 ( 6.058 -2.273 -0.000) 6.471 3.691 ( -1.485 2.415 0.000) 2.835 3.820 ( 4.293 -1.201 -0.000) 4.458 3.979 ( -4.635 4.987 0.000) 6.808 4.058 ( -0.599 -6.273 -0.000) 6.302 4.124 ( -2.241 -3.237 -0.000) 3.938 4.207 ( -1.216 -4.194 -0.000) 4.367 4.340 ( -6.237 3.668 0.000) 7.236 4.460 ( -2.878 -5.156 -0.000) 5.905 4.516 ( -7.316 -1.186 0.000) 7.411 4.668 ( -5.378 -5.777 -0.000) 7.893 4.704 ( -5.720 -1.731 0.000) 5.976 5.227 ( 10.467 2.694 -0.000) 10.808 5.295 ( 4.653 6.486 0.000) 7.982 5.347 ( 5.120 2.787 -0.000) 5.830 5.357 ( 4.595 3.812 -0.000) 5.970 5.960 ( 6.449 -0.413 -0.000) 6.463 6.016 ( 3.167 2.008 -0.000) 3.750 6.206 ( 3.605 -4.488 -0.000) 5.756 6.254 ( 1.268 -7.724 -0.000) 7.827 6.390 ( -0.946 -4.089 -0.000) 4.197 6.510 ( -4.749 -6.009 -0.000) 7.659 6.861 ( -20.749 -0.367 0.000) 20.752 6.896 ( -19.618 -0.038 0.000) 19.618 7.319 ( 3.374 -2.889 -0.000) 4.442 7.383 ( -2.060 -0.458 0.000) 2.110 7.697 ( 1.357 -6.782 -0.000) 6.917 7.709 ( 1.076 -6.059 -0.000) 6.154 7.863 ( 7.115 -3.598 -0.000) 7.973 8.043 ( -3.291 10.585 0.000) 11.085 8.313 ( 5.090 0.900 -0.000) 5.169 8.363 ( 3.060 2.418 -0.000) 3.900 8.836 ( -0.414 0.037 0.000) 0.416 8.903 ( -3.212 3.022 0.000) 4.410 9.019 ( 0.267 0.832 0.000) 0.874 9.030 ( 0.958 2.416 0.000) 2.599 9.078 ( -1.980 -5.693 -0.000) 6.027 9.098 ( -5.282 -3.104 0.000) 6.127 9.565 ( 8.049 8.658 0.000) 11.821 9.624 ( 2.083 9.145 0.000) 9.379 9.947 ( 5.701 -5.856 -0.000) 8.172 10.086 ( -6.156 1.911 0.000) 6.445 10.254 ( -1.736 -4.096 -0.000) 4.449 10.340 ( -7.021 3.355 0.000) 7.781 11.828 ( 8.841 5.082 -0.000) 10.198 11.923 ( 3.603 12.005 0.000) 12.534 12.231 ( 6.018 -0.803 -0.000) 6.071 12.296 ( 1.743 0.919 -0.000) 1.970 12.470 ( 5.313 -0.364 -0.000) 5.325 12.651 ( -2.450 13.400 0.000) 13.623 13.572 ( 5.586 -1.612 -0.000) 5.814 13.679 ( 0.296 -1.968 -0.000) 1.990 13.739 ( -3.855 4.785 0.000) 6.144 13.795 ( -3.153 4.605 0.000) 5.581 14.039 ( 3.225 -1.147 -0.000) 3.423 14.108 ( -0.375 4.652 0.000) 4.667 14.672 ( 3.670 -10.794 -0.000) 11.401 14.761 ( -1.852 -3.972 -0.000) 4.383 14.822 ( 3.886 -2.134 -0.000) 4.433 14.864 ( 0.221 -1.796 -0.000) 1.810 15.182 ( -3.995 -4.349 -0.000) 5.905 15.233 ( -9.625 -2.371 0.000) 9.912 15.330 ( -6.037 -10.037 -0.000) 11.713 15.340 ( -7.109 -8.680 -0.000) 11.219 15.562 ( -2.699 0.187 0.000) 2.706 15.599 ( -8.371 -1.990 0.000) 8.604 16.174 ( 6.297 1.760 -0.000) 6.538 16.185 ( 5.011 1.739 -0.000) 5.304 25.333 ( 1.902 1.401 -0.000) 2.362 25.384 ( -0.946 5.539 0.000) 5.619 25.632 ( 3.415 0.539 -0.000) 3.457 25.674 ( 1.580 4.994 0.000) 5.238 25.710 ( 2.561 -2.057 -0.000) 3.285 25.792 ( -2.289 2.837 0.000) 3.645 25.913 ( 0.553 -0.780 -0.000) 0.956 25.918 ( -0.494 -0.813 -0.000) 0.951 25.942 ( -0.268 -0.322 -0.000) 0.419 25.962 ( -1.485 0.145 0.000) 1.492 26.089 ( 4.098 -3.778 -0.000) 5.574 26.216 ( -3.355 5.744 0.000) 6.653 26.383 ( 1.001 -3.146 -0.000) 3.301 26.423 ( -2.310 -1.349 0.000) 2.675 26.663 ( -0.229 -12.714 -0.000) 12.716 26.719 ( -3.030 -8.009 -0.000) 8.563 27.088 ( -16.186 -7.650 0.000) 17.903 27.100 ( -16.465 -7.273 0.000) 17.999 27.765 ( 11.746 7.203 -0.000) 13.778 27.819 ( 8.472 11.411 0.000) 14.212 28.057 ( 9.269 0.373 -0.000) 9.277 28.096 ( 7.684 3.139 -0.000) 8.300 28.520 ( 0.461 -0.912 -0.000) 1.022 28.636 ( -5.901 7.868 0.000) 9.835 ======================= Grid point 86 (15/20) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 11.222 4.633 -4.633) 12.995 1.214 ( 13.687 -1.537 1.537) 13.858 1.330 ( -0.234 3.847 -3.847) 5.446 1.408 ( 3.825 0.195 -0.195) 3.835 1.637 ( -1.612 4.507 -4.507) 6.574 1.660 ( -1.692 7.422 -7.422) 10.632 1.744 ( -3.486 6.271 -6.271) 9.530 1.831 ( -0.682 -1.260 1.260) 1.909 1.940 ( 4.627 -3.207 3.207) 6.479 1.964 ( -6.068 5.025 -5.025) 9.345 2.039 ( 0.000 -0.839 0.839) 1.186 2.224 ( 0.998 -4.072 4.072) 5.844 2.423 ( 5.223 1.462 -1.462) 5.618 2.668 ( -1.256 4.822 -4.822) 6.935 2.695 ( 1.539 4.441 -4.441) 6.467 2.934 ( 0.548 0.156 -0.156) 0.591 3.005 ( 3.166 -0.873 0.873) 3.398 3.103 ( 2.215 1.234 -1.234) 2.820 3.176 ( 6.955 3.374 -3.374) 8.434 3.203 ( 3.691 2.119 -2.119) 4.755 3.370 ( 6.977 -0.560 0.560) 7.022 3.447 ( 5.274 -1.299 1.299) 5.585 3.594 ( -9.898 1.837 -1.837) 10.233 3.612 ( 8.835 -1.500 1.500) 9.086 3.868 ( 0.231 2.857 -2.857) 4.047 3.934 ( -0.199 -2.363 2.363) 3.347 4.052 ( -0.499 -4.707 4.707) 6.675 4.100 ( -3.863 3.530 -3.530) 6.312 4.195 ( -4.593 -2.353 2.353) 5.672 4.368 ( -4.947 -0.037 0.037) 4.947 4.417 ( -5.174 -2.878 2.878) 6.583 4.514 ( -8.819 0.835 -0.835) 8.898 4.615 ( -8.328 -3.943 3.943) 10.022 4.686 ( -6.756 -0.669 0.669) 6.822 5.249 ( 12.487 2.022 -2.022) 12.811 5.347 ( 6.692 2.179 -2.179) 7.368 5.357 ( 6.667 2.343 -2.343) 7.445 5.394 ( 5.668 2.973 -2.973) 7.057 5.974 ( 7.503 -2.868 2.868) 8.529 6.032 ( 6.600 -4.287 4.287) 8.962 6.164 ( 2.036 -2.359 2.359) 3.909 6.182 ( 3.286 -1.872 1.872) 4.220 6.408 ( -5.151 -3.239 3.239) 6.893 6.414 ( -5.717 -4.219 4.219) 8.263 6.864 ( -23.686 2.494 -2.494) 23.947 6.909 ( -23.959 0.256 -0.256) 23.962 7.302 ( 4.118 -0.937 0.937) 4.326 7.384 ( -1.723 -2.745 2.745) 4.248 7.614 ( 4.563 -1.351 1.351) 4.947 7.680 ( 4.186 -5.769 5.769) 9.169 7.839 ( 4.958 -2.692 2.692) 6.251 8.159 ( -8.535 2.223 -2.223) 9.095 8.299 ( 6.591 3.074 -3.074) 7.896 8.369 ( 7.023 -0.372 0.372) 7.043 8.876 ( 0.459 1.924 -1.924) 2.760 8.894 ( -4.134 3.116 -3.116) 6.042 8.997 ( -3.596 -0.782 0.782) 3.762 9.017 ( 0.107 0.086 -0.086) 0.162 9.059 ( 1.951 -0.027 0.027) 1.952 9.093 ( -5.137 -2.141 2.141) 5.963 9.663 ( 6.162 7.652 -7.652) 12.453 9.675 ( 3.410 3.637 -3.637) 6.171 9.909 ( 5.469 -1.496 1.496) 5.864 10.108 ( -5.735 0.120 -0.120) 5.737 10.192 ( -4.491 -2.120 2.120) 5.399 10.369 ( -7.940 2.475 -2.475) 8.677 11.868 ( 9.442 4.561 -4.561) 11.435 12.022 ( 4.315 5.729 -5.729) 9.180 12.247 ( 5.752 1.243 -1.243) 6.015 12.284 ( 8.190 -0.373 0.373) 8.207 12.455 ( 1.243 3.227 -3.227) 4.730 12.757 ( -2.403 9.112 -9.112) 13.108 13.591 ( 3.505 0.048 -0.048) 3.506 13.606 ( 2.076 -0.294 0.294) 2.117 13.789 ( -4.489 0.242 -0.242) 4.502 13.882 ( 0.261 3.058 -3.058) 4.332 13.991 ( -0.067 4.083 -4.083) 5.775 14.127 ( -0.727 7.651 -7.651) 10.844 14.569 ( 3.307 -10.933 10.933) 15.811 14.738 ( 5.731 -7.965 7.965) 12.639 14.850 ( 3.679 -1.441 1.441) 4.206 14.866 ( -2.009 -11.534 11.534) 16.434 15.155 ( -10.271 -2.100 2.100) 10.692 15.174 ( -3.636 0.526 -0.526) 3.712 15.248 ( -9.723 -4.945 4.945) 11.977 15.269 ( -6.563 -3.009 3.009) 7.821 15.576 ( -5.320 0.868 -0.868) 5.460 15.589 ( -8.679 -2.430 2.430) 9.334 16.177 ( 6.349 1.353 -1.353) 6.631 16.204 ( 6.327 -0.386 0.386) 6.350 25.341 ( 1.374 2.429 -2.429) 3.700 25.433 ( -0.323 5.623 -5.623) 7.959 25.617 ( 2.350 -1.198 1.198) 2.897 25.692 ( 1.959 -1.108 1.108) 2.509 25.765 ( 1.211 0.813 -0.813) 1.670 25.793 ( 0.911 3.172 -3.172) 4.578 25.902 ( -0.695 0.235 -0.235) 0.771 25.913 ( 1.241 -1.065 1.065) 1.952 25.951 ( -0.111 -1.173 1.173) 1.663 25.961 ( -0.409 -0.058 0.058) 0.417 26.024 ( 0.316 3.268 -3.268) 4.632 26.226 ( -2.531 6.399 -6.399) 9.397 26.430 ( 1.103 -6.123 6.123) 8.729 26.466 ( -1.383 -6.802 6.802) 9.718 26.523 ( 0.709 -8.857 8.857) 12.546 26.623 ( -3.699 -6.236 6.236) 9.564 27.034 ( -17.400 -1.836 1.836) 17.592 27.052 ( -17.718 -3.276 3.276) 18.313 27.814 ( 11.398 4.179 -4.179) 12.839 27.920 ( 8.664 6.427 -6.427) 12.557 28.040 ( 10.113 0.230 -0.230) 10.119 28.127 ( 11.259 -0.454 0.454) 11.277 28.508 ( -2.126 1.332 -1.332) 2.841 28.696 ( -6.908 6.247 -6.247) 11.214 ======================= Grid point 92 (16/20) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 6.055 6.055 -10.282) 13.381 1.205 ( 4.175 4.175 -11.256) 12.710 1.433 ( 4.643 4.643 3.386) 7.388 1.469 ( 3.344 3.344 -0.552) 4.761 1.541 ( 5.447 5.447 -5.841) 9.667 1.634 ( 4.387 4.387 -2.198) 6.581 1.634 ( 2.530 2.530 -6.034) 7.015 1.811 ( 5.084 5.084 -7.035) 10.059 1.849 ( -2.137 -2.137 2.123) 3.693 2.021 ( -1.308 -1.308 6.701) 6.952 2.043 ( -2.348 -2.348 -1.639) 3.703 2.263 ( -0.641 -0.641 6.158) 6.224 2.514 ( 3.896 3.896 -2.538) 6.066 2.550 ( 4.000 4.000 -0.981) 5.741 2.688 ( 0.741 0.741 -8.721) 8.783 2.928 ( 4.745 4.745 4.301) 7.971 3.023 ( 2.805 2.805 -5.909) 7.117 3.104 ( 2.749 2.749 -0.835) 3.977 3.209 ( 3.742 3.742 -1.334) 5.458 3.283 ( -0.829 -0.829 -2.122) 2.425 3.409 ( 0.676 0.676 2.945) 3.097 3.437 ( 5.838 5.838 4.979) 9.641 3.561 ( 1.520 1.520 -8.419) 8.689 3.727 ( 2.811 2.811 1.530) 4.260 3.844 ( 0.518 0.518 -3.359) 3.438 3.878 ( 0.618 0.618 -4.570) 4.653 4.063 ( -2.606 -2.606 3.477) 5.068 4.114 ( -3.394 -3.394 2.219) 5.287 4.175 ( -3.828 -3.828 1.144) 5.533 4.316 ( -1.985 -1.985 6.501) 7.081 4.408 ( -6.204 -6.204 1.442) 8.892 4.421 ( -5.493 -5.493 0.740) 7.804 4.600 ( -6.761 -6.761 2.234) 9.819 4.614 ( -5.938 -5.938 1.942) 8.619 5.347 ( 6.783 6.783 -2.875) 10.015 5.358 ( 8.238 8.238 -3.429) 12.145 5.392 ( 6.085 6.085 -5.097) 10.002 5.419 ( 4.900 4.900 -1.903) 7.186 6.062 ( 3.143 3.143 4.735) 6.494 6.114 ( 1.717 1.717 4.921) 5.488 6.213 ( -2.773 -2.773 2.186) 4.490 6.245 ( -2.787 -2.787 0.877) 4.038 6.422 ( -4.006 -4.006 4.235) 7.074 6.458 ( -4.755 -4.755 5.318) 8.573 6.605 ( -11.090 -11.090 -1.627) 15.767 6.660 ( -12.399 -12.399 0.392) 17.539 7.357 ( 0.507 0.507 1.231) 1.424 7.382 ( -1.042 -1.042 1.717) 2.263 7.653 ( -1.098 -1.098 -1.556) 2.198 7.746 ( -4.065 -4.065 5.170) 7.732 7.956 ( 0.254 0.254 2.081) 2.112 8.014 ( -1.497 -1.497 3.076) 3.734 8.350 ( 5.768 5.768 -5.013) 9.575 8.462 ( 6.948 6.948 0.512) 9.840 8.811 ( -1.460 -1.460 -1.980) 2.860 8.833 ( -1.338 -1.338 -2.066) 2.802 8.972 ( -3.006 -3.006 -1.412) 4.480 8.991 ( -1.087 -1.087 -2.079) 2.586 9.090 ( 2.003 2.003 0.686) 2.914 9.099 ( -0.981 -0.981 2.067) 2.489 9.656 ( 7.023 7.023 -3.524) 10.539 9.664 ( 6.441 6.441 -3.200) 9.654 9.977 ( -1.581 -1.581 -0.448) 2.281 10.050 ( -0.411 -0.411 4.151) 4.191 10.173 ( -3.762 -3.762 -5.232) 7.461 10.287 ( -1.394 -1.394 0.992) 2.207 11.936 ( 9.391 9.391 -5.226) 14.272 11.975 ( 7.951 7.951 -4.929) 12.277 12.276 ( 1.732 1.732 -1.999) 3.161 12.364 ( 7.119 7.119 4.022) 10.842 12.536 ( 4.841 4.841 -8.104) 10.608 12.561 ( 2.959 2.959 -7.538) 8.621 13.625 ( 1.454 1.454 -1.343) 2.456 13.645 ( 0.335 0.335 -3.740) 3.770 13.740 ( 3.203 3.203 3.564) 5.764 13.851 ( 3.011 3.011 4.828) 6.438 13.962 ( -0.300 -0.300 -9.890) 9.899 14.053 ( 0.526 0.526 -7.325) 7.363 14.730 ( -3.238 -3.238 11.705) 12.569 14.869 ( -4.231 -4.231 11.684) 13.127 14.906 ( -0.519 -0.519 5.787) 5.833 14.913 ( 0.316 0.316 4.239) 4.262 15.052 ( -8.172 -8.172 1.425) 11.645 15.150 ( -10.262 -10.262 5.224) 15.424 15.185 ( -6.744 -6.744 -3.807) 10.270 15.245 ( -6.236 -6.236 -0.644) 8.843 15.535 ( -4.448 -4.448 3.510) 7.203 15.537 ( -4.148 -4.148 2.924) 6.554 16.213 ( 3.124 3.124 -2.013) 4.856 16.253 ( 2.239 2.239 0.605) 3.224 25.349 ( 3.376 3.376 -3.133) 5.711 25.370 ( 3.111 3.111 -3.472) 5.605 25.655 ( 0.899 0.899 0.525) 1.375 25.742 ( 2.542 2.542 -3.226) 4.830 25.743 ( 3.849 3.849 -0.837) 5.508 25.763 ( -0.244 -0.244 2.778) 2.799 25.897 ( -1.618 -1.618 -0.814) 2.429 25.899 ( -1.374 -1.374 -0.173) 1.950 25.952 ( -0.214 -0.214 0.070) 0.311 25.972 ( 2.087 2.087 3.258) 4.396 26.086 ( 0.279 0.279 -5.881) 5.894 26.098 ( 0.109 0.109 -6.321) 6.323 26.487 ( -2.108 -2.108 10.985) 11.382 26.488 ( -1.952 -1.952 10.154) 10.522 26.652 ( -6.481 -6.481 2.880) 9.608 26.662 ( -6.788 -6.788 3.491) 10.215 26.888 ( -11.116 -11.116 1.543) 15.796 26.918 ( -12.322 -12.322 3.863) 17.849 27.884 ( 9.393 9.393 -4.698) 14.090 27.913 ( 8.602 8.602 -4.728) 13.051 28.128 ( 4.224 4.224 -2.424) 6.447 28.231 ( 7.099 7.099 2.183) 10.274 28.517 ( 0.046 0.046 -4.292) 4.292 28.534 ( 0.315 0.315 -3.738) 3.764 ======================= Grid point 137 (17/20) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 13.469 -0.000 -0.000) 13.469 1.139 ( 13.469 -0.000 -0.000) 13.469 1.403 ( 2.731 -0.000 -0.000) 2.731 1.403 ( 2.731 -0.000 -0.000) 2.731 1.737 ( -7.176 0.000 0.000) 7.176 1.780 ( -1.545 0.000 0.000) 1.545 1.834 ( -3.569 0.000 0.000) 3.569 1.834 ( -3.569 0.000 0.000) 3.569 1.879 ( 3.031 -0.000 -0.000) 3.031 1.907 ( 8.335 -0.000 -0.000) 8.335 2.151 ( -1.441 0.000 0.000) 1.441 2.151 ( -1.441 0.000 0.000) 1.441 2.447 ( 4.472 -0.000 -0.000) 4.472 2.782 ( 0.296 -0.000 -0.000) 0.296 2.792 ( 3.249 -0.000 -0.000) 3.249 2.896 ( -0.321 0.000 0.000) 0.321 2.896 ( -0.321 0.000 0.000) 0.321 3.152 ( 0.459 -0.000 -0.000) 0.459 3.277 ( 8.888 -0.000 -0.000) 8.888 3.277 ( 8.888 -0.000 -0.000) 8.888 3.339 ( 8.010 -0.000 -0.000) 8.010 3.409 ( 6.525 -0.000 -0.000) 6.525 3.608 ( 8.388 -0.000 -0.000) 8.388 3.621 ( -9.758 0.000 0.000) 9.758 3.858 ( -0.116 0.000 0.000) 0.116 3.858 ( -0.116 0.000 0.000) 0.116 4.023 ( -1.022 0.000 0.000) 1.022 4.137 ( -2.363 0.000 0.000) 2.363 4.203 ( -6.609 0.000 0.000) 6.609 4.364 ( -7.172 0.000 0.000) 7.172 4.364 ( -7.172 0.000 0.000) 7.172 4.546 ( -10.697 0.000 0.000) 10.697 4.546 ( -10.697 0.000 0.000) 10.697 4.667 ( -8.144 0.000 0.000) 8.144 5.283 ( 15.379 -0.000 -0.000) 15.379 5.372 ( 8.429 -0.000 -0.000) 8.429 5.372 ( 8.429 -0.000 -0.000) 8.429 5.454 ( 7.793 -0.000 -0.000) 7.793 5.943 ( 6.366 -0.000 -0.000) 6.366 5.943 ( 6.366 -0.000 -0.000) 6.366 6.127 ( 3.490 -0.000 -0.000) 3.490 6.183 ( 2.672 -0.000 -0.000) 2.672 6.349 ( -7.505 0.000 0.000) 7.505 6.349 ( -7.505 0.000 0.000) 7.505 6.912 ( -25.763 0.000 0.000) 25.763 6.912 ( -25.763 0.000 0.000) 25.763 7.293 ( 5.010 -0.000 -0.000) 5.010 7.340 ( 0.897 -0.000 -0.000) 0.897 7.593 ( 7.456 -0.000 -0.000) 7.456 7.593 ( 7.456 -0.000 -0.000) 7.456 7.800 ( 1.739 -0.000 -0.000) 1.739 8.193 ( -13.917 0.000 0.000) 13.917 8.354 ( 8.574 -0.000 -0.000) 8.574 8.354 ( 8.574 -0.000 -0.000) 8.574 8.890 ( -1.699 0.000 0.000) 1.699 8.966 ( -4.059 0.000 0.000) 4.059 8.989 ( 4.408 -0.000 -0.000) 4.408 8.989 ( 4.408 -0.000 -0.000) 4.408 9.058 ( -11.804 0.000 0.000) 11.804 9.063 ( -0.436 0.000 0.000) 0.436 9.718 ( 3.767 -0.000 -0.000) 3.767 9.825 ( 6.005 -0.000 -0.000) 6.005 9.902 ( 4.971 -0.000 -0.000) 4.971 10.107 ( -6.612 0.000 0.000) 6.612 10.107 ( -6.612 0.000 0.000) 6.612 10.410 ( -10.251 0.000 0.000) 10.251 11.948 ( 11.809 -0.000 -0.000) 11.809 12.107 ( 7.015 -0.000 -0.000) 7.015 12.268 ( 6.251 -0.000 -0.000) 6.251 12.268 ( 6.251 -0.000 -0.000) 6.251 12.507 ( 0.884 -0.000 -0.000) 0.884 12.901 ( -1.345 0.000 0.000) 1.345 13.598 ( 3.465 -0.000 -0.000) 3.465 13.598 ( 3.465 -0.000 -0.000) 3.465 13.780 ( -4.105 0.000 0.000) 4.105 13.949 ( -1.764 0.000 0.000) 1.764 14.086 ( 1.503 -0.000 -0.000) 1.503 14.367 ( 1.911 -0.000 -0.000) 1.911 14.367 ( 1.911 -0.000 -0.000) 1.911 14.420 ( -6.787 0.000 0.000) 6.787 14.746 ( 8.896 -0.000 -0.000) 8.896 14.850 ( 3.422 -0.000 -0.000) 3.422 15.123 ( -9.295 0.000 0.000) 9.295 15.123 ( -9.295 0.000 0.000) 9.295 15.214 ( -5.112 0.000 0.000) 5.112 15.214 ( -5.112 0.000 0.000) 5.112 15.558 ( -8.875 0.000 0.000) 8.875 15.600 ( -9.227 0.000 0.000) 9.227 16.196 ( 6.712 -0.000 -0.000) 6.712 16.196 ( 6.712 -0.000 -0.000) 6.712 25.382 ( 1.070 -0.000 -0.000) 1.070 25.578 ( -3.369 0.000 0.000) 3.369 25.597 ( 2.927 -0.000 -0.000) 2.927 25.597 ( 2.927 -0.000 -0.000) 2.927 25.845 ( 4.518 -0.000 -0.000) 4.518 25.847 ( 2.572 -0.000 -0.000) 2.572 25.847 ( 2.572 -0.000 -0.000) 2.572 25.893 ( -1.167 0.000 0.000) 1.167 25.936 ( -2.631 0.000 0.000) 2.631 25.972 ( -1.915 0.000 0.000) 1.915 26.114 ( -1.374 0.000 0.000) 1.374 26.332 ( 0.897 -0.000 -0.000) 0.897 26.332 ( 0.897 -0.000 -0.000) 0.897 26.371 ( 0.851 -0.000 -0.000) 0.851 26.371 ( 0.851 -0.000 -0.000) 0.851 26.486 ( -7.406 0.000 0.000) 7.406 27.008 ( -17.902 0.000 0.000) 17.902 27.008 ( -17.902 0.000 0.000) 17.902 27.875 ( 11.644 -0.000 -0.000) 11.644 28.046 ( 11.940 -0.000 -0.000) 11.940 28.046 ( 11.940 -0.000 -0.000) 11.940 28.086 ( 8.499 -0.000 -0.000) 8.499 28.523 ( -3.341 0.000 0.000) 3.341 28.791 ( -8.371 0.000 0.000) 8.371 ======================= Grid point 144 (18/20) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 9.443 1.178 -0.000) 9.516 1.313 ( 6.821 -1.713 -0.000) 7.032 1.432 ( 3.539 3.579 0.000) 5.033 1.451 ( 2.851 1.733 -0.000) 3.336 1.671 ( 3.796 2.976 -0.000) 4.823 1.729 ( 1.300 4.962 0.000) 5.129 1.759 ( 0.388 3.970 0.000) 3.989 1.783 ( -2.472 3.151 0.000) 4.005 1.923 ( -0.353 -1.874 -0.000) 1.907 1.942 ( -0.735 -0.112 0.000) 0.743 2.144 ( 3.261 2.000 -0.000) 3.825 2.164 ( 1.057 0.916 -0.000) 1.399 2.540 ( 9.458 -0.118 -0.000) 9.459 2.690 ( 0.482 10.976 0.000) 10.987 2.816 ( 2.952 -0.351 -0.000) 2.973 2.869 ( -0.548 2.964 0.000) 3.014 3.028 ( 0.984 -9.484 -0.000) 9.535 3.121 ( -2.329 1.750 0.000) 2.913 3.334 ( 10.673 7.040 -0.000) 12.785 3.377 ( 8.162 5.817 -0.000) 10.023 3.419 ( 7.297 5.527 -0.000) 9.154 3.474 ( 1.368 6.774 0.000) 6.911 3.612 ( 8.614 -5.939 -0.000) 10.463 3.722 ( 5.863 -0.906 -0.000) 5.933 3.855 ( 0.233 0.982 0.000) 1.009 3.940 ( 1.199 -8.333 -0.000) 8.419 3.987 ( -5.356 5.009 0.000) 7.333 4.068 ( -3.380 -0.484 0.000) 3.414 4.104 ( -4.630 -2.985 0.000) 5.509 4.249 ( -10.237 0.383 0.000) 10.244 4.304 ( -7.141 -6.877 0.000) 9.914 4.373 ( -11.211 -0.412 0.000) 11.218 4.455 ( -9.369 -9.140 0.000) 13.088 4.533 ( -13.053 -3.742 0.000) 13.579 5.454 ( 11.389 4.638 -0.000) 12.297 5.469 ( 7.846 3.756 -0.000) 8.699 5.495 ( 11.439 3.176 -0.000) 11.871 5.542 ( 10.326 7.937 -0.000) 13.024 6.031 ( 4.514 -1.390 -0.000) 4.723 6.082 ( 5.048 -4.047 -0.000) 6.470 6.136 ( -3.763 -1.947 0.000) 4.237 6.189 ( -2.253 -1.675 0.000) 2.808 6.296 ( -2.636 -5.342 -0.000) 5.957 6.324 ( -4.472 -9.220 -0.000) 10.248 6.557 ( -21.269 0.689 0.000) 21.280 6.578 ( -21.692 -1.625 0.000) 21.753 7.367 ( 5.397 1.304 -0.000) 5.552 7.377 ( 2.907 0.368 -0.000) 2.931 7.650 ( -0.009 -1.400 -0.000) 1.400 7.657 ( -0.455 -1.783 -0.000) 1.840 7.867 ( 2.086 -5.553 -0.000) 5.932 8.002 ( -12.095 -0.170 0.000) 12.096 8.480 ( 12.699 3.866 -0.000) 13.275 8.499 ( 11.469 2.766 -0.000) 11.798 8.840 ( -3.931 3.159 0.000) 5.043 8.868 ( -6.663 3.411 0.000) 7.485 8.934 ( -2.127 -4.952 -0.000) 5.390 9.005 ( -3.890 0.983 0.000) 4.012 9.067 ( 1.974 -2.011 -0.000) 2.818 9.073 ( 1.247 -1.474 -0.000) 1.931 9.759 ( 5.519 3.332 -0.000) 6.447 9.803 ( 4.866 9.699 0.000) 10.851 9.953 ( 2.325 -1.517 -0.000) 2.777 10.023 ( -4.713 0.956 0.000) 4.809 10.134 ( -1.633 -9.164 -0.000) 9.308 10.260 ( -9.252 1.123 0.000) 9.320 12.095 ( 15.001 7.611 -0.000) 16.821 12.148 ( 7.522 8.063 0.000) 11.027 12.353 ( 8.003 2.980 -0.000) 8.540 12.375 ( 6.420 2.272 -0.000) 6.810 12.556 ( 7.570 -2.822 -0.000) 8.079 12.772 ( -5.784 9.922 0.000) 11.485 13.654 ( 6.917 1.838 -0.000) 7.157 13.690 ( 5.173 -0.484 -0.000) 5.195 13.755 ( 2.366 0.723 -0.000) 2.474 13.879 ( -0.814 8.496 0.000) 8.535 14.049 ( -0.560 -1.063 -0.000) 1.201 14.157 ( -4.980 8.327 0.000) 9.703 14.527 ( 1.766 -13.458 -0.000) 13.574 14.588 ( -3.706 -13.587 -0.000) 14.084 14.878 ( 6.882 -0.368 -0.000) 6.892 14.881 ( -0.621 0.109 0.000) 0.630 14.949 ( -17.573 -6.694 0.000) 18.805 14.973 ( -13.606 -5.652 0.000) 14.734 15.181 ( -2.559 -1.239 0.000) 2.843 15.185 ( -2.678 -1.450 0.000) 3.046 15.456 ( -7.886 -3.507 0.000) 8.631 15.472 ( -8.586 -1.846 0.000) 8.782 16.259 ( 3.164 0.794 -0.000) 3.263 16.260 ( 3.008 0.705 -0.000) 3.089 25.412 ( 5.790 2.330 -0.000) 6.241 25.480 ( 1.203 7.523 0.000) 7.618 25.660 ( 2.623 -2.506 -0.000) 3.628 25.677 ( 1.075 -2.730 -0.000) 2.934 25.822 ( 4.068 5.341 0.000) 6.714 25.851 ( 2.469 5.164 0.000) 5.724 25.874 ( -3.313 -1.632 0.000) 3.693 25.887 ( -2.816 -0.671 0.000) 2.895 25.951 ( 0.860 -0.258 -0.000) 0.898 25.961 ( 2.981 0.225 -0.000) 2.989 26.090 ( 2.323 -2.430 -0.000) 3.362 26.243 ( -6.114 7.012 0.000) 9.303 26.355 ( 0.273 -1.696 -0.000) 1.717 26.376 ( -1.604 -1.170 0.000) 1.986 26.470 ( -0.223 -12.411 -0.000) 12.413 26.520 ( -4.761 -11.314 -0.000) 12.275 26.777 ( -16.673 -3.313 0.000) 16.999 26.784 ( -16.815 -3.941 0.000) 17.270 28.012 ( 12.112 4.278 -0.000) 12.845 28.085 ( 7.897 10.126 0.000) 12.841 28.207 ( 10.227 0.535 -0.000) 10.241 28.247 ( 8.168 1.098 -0.000) 8.242 28.496 ( -0.461 -2.858 -0.000) 2.895 28.630 ( -8.519 4.788 0.000) 9.772 ======================= Grid point 152 (19/20) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 4.856 4.856 -8.148) 10.656 1.346 ( 7.051 7.051 -3.758) 10.656 1.470 ( -2.055 -2.055 -0.885) 3.038 1.470 ( -0.095 -0.095 3.035) 3.038 1.725 ( 1.525 1.525 -4.039) 4.579 1.725 ( 5.632 5.632 -6.008) 9.977 1.725 ( 3.651 3.651 -0.761) 5.219 1.783 ( -0.884 -0.884 0.884) 1.531 1.944 ( -3.552 -3.552 3.535) 6.142 1.944 ( -3.541 -3.541 3.557) 6.142 2.079 ( 9.934 9.934 -9.934) 17.206 2.250 ( -0.021 -0.021 0.021) 0.036 2.667 ( 3.003 3.003 -8.554) 9.550 2.667 ( 6.704 6.704 -1.153) 9.550 2.732 ( 2.693 2.693 -2.693) 4.665 2.995 ( -4.388 -4.388 -2.234) 6.596 2.995 ( 0.027 0.027 6.596) 6.596 3.077 ( -4.063 -4.063 4.063) 7.037 3.392 ( 8.229 8.229 -8.233) 14.255 3.392 ( 8.232 8.232 -8.227) 14.255 3.495 ( 4.121 4.121 -4.121) 7.139 3.630 ( 2.987 2.987 -8.079) 9.117 3.630 ( 6.382 6.382 -1.290) 9.117 3.761 ( 0.519 0.519 -0.519) 0.900 3.878 ( 0.213 0.213 -2.299) 2.319 3.878 ( 1.604 1.604 0.483) 2.319 4.022 ( -3.001 -3.001 -0.440) 4.266 4.022 ( -0.707 -0.707 4.147) 4.266 4.056 ( -4.152 -4.152 4.152) 7.192 4.217 ( -6.504 -6.504 5.223) 10.578 4.217 ( -5.650 -5.650 6.931) 10.578 4.258 ( -4.419 -4.419 4.419) 7.654 4.400 ( -9.047 -9.047 5.903) 14.090 4.400 ( -6.951 -6.951 10.095) 14.090 5.515 ( 5.385 5.385 -5.385) 9.326 5.548 ( 4.031 4.031 -4.031) 6.981 5.613 ( 8.195 8.195 -9.685) 15.103 5.613 ( 9.188 9.188 -7.698) 15.103 6.100 ( -5.002 -5.002 5.002) 8.664 6.119 ( -1.329 -1.329 -0.380) 1.917 6.119 ( -0.190 -0.190 1.898) 1.917 6.136 ( -4.657 -4.657 4.657) 8.065 6.318 ( -4.969 -4.969 2.582) 7.486 6.318 ( -3.378 -3.378 5.764) 7.486 6.362 ( -7.102 -7.102 3.985) 10.806 6.362 ( -5.024 -5.024 8.141) 10.806 7.413 ( 3.190 3.190 -3.208) 5.536 7.413 ( 3.202 3.202 -3.185) 5.536 7.645 ( -0.084 -0.084 0.084) 0.145 7.650 ( -2.139 -2.139 2.139) 3.704 7.896 ( -5.972 -5.972 3.481) 9.134 7.896 ( -4.311 -4.311 6.802) 9.134 8.545 ( 7.790 7.790 -7.790) 13.493 8.666 ( 6.013 6.013 -6.013) 10.414 8.791 ( 0.338 0.338 -0.634) 0.794 8.791 ( 0.535 0.535 -0.240) 0.794 8.941 ( -2.531 -2.531 -1.174) 3.767 8.941 ( -0.061 -0.061 3.766) 3.767 9.068 ( -1.961 -1.961 1.961) 3.397 9.101 ( -1.686 -1.686 1.686) 2.921 9.818 ( 4.115 4.115 -5.493) 8.003 9.818 ( 5.033 5.033 -3.656) 8.003 9.939 ( -0.709 -0.709 0.709) 1.229 10.068 ( -3.427 -3.427 -3.286) 5.856 10.068 ( 1.048 1.048 5.665) 5.856 10.190 ( -5.228 -5.228 5.228) 9.056 12.206 ( 8.524 8.524 -9.202) 15.166 12.206 ( 8.976 8.976 -8.299) 15.166 12.367 ( 4.419 4.419 -4.419) 7.654 12.552 ( 1.697 1.697 -1.697) 2.940 12.624 ( 0.494 0.494 -6.004) 6.045 12.624 ( 4.168 4.168 1.342) 6.045 13.709 ( 4.192 4.192 -5.071) 7.801 13.709 ( 4.778 4.778 -3.898) 7.801 13.835 ( 2.374 2.374 -2.374) 4.112 13.958 ( 0.893 0.893 -4.531) 4.703 13.958 ( 3.318 3.318 0.320) 4.703 14.032 ( -0.432 -0.432 0.432) 0.749 14.638 ( -10.307 -10.307 0.639) 14.590 14.638 ( -3.861 -3.861 13.529) 14.590 14.744 ( -14.108 -14.108 7.172) 21.202 14.744 ( -9.484 -9.484 16.420) 21.202 14.959 ( 2.203 2.203 -2.989) 4.317 14.959 ( 2.727 2.727 -1.941) 4.317 15.137 ( 0.554 0.554 -0.554) 0.959 15.167 ( -1.046 -1.046 1.046) 1.812 15.398 ( -5.523 -5.523 5.023) 9.287 15.398 ( -5.190 -5.190 5.690) 9.287 16.274 ( 1.262 1.262 -1.262) 2.186 16.287 ( 0.420 0.420 -0.420) 0.728 25.474 ( 3.926 3.926 -5.912) 8.111 25.474 ( 5.250 5.250 -3.264) 8.111 25.658 ( 0.056 0.056 -0.056) 0.097 25.726 ( -1.786 -1.786 1.786) 3.093 25.831 ( -2.009 -2.009 1.667) 3.295 25.831 ( -1.781 -1.781 2.123) 3.295 25.868 ( 3.743 3.743 -3.810) 6.522 25.868 ( 3.787 3.787 -3.721) 6.522 25.971 ( 1.364 1.364 -1.364) 2.363 26.071 ( 0.699 0.699 -0.699) 1.210 26.085 ( -0.227 -0.227 -4.011) 4.024 26.085 ( 2.598 2.598 1.639) 4.024 26.417 ( -3.650 -3.650 3.237) 6.093 26.417 ( -3.375 -3.375 3.788) 6.093 26.473 ( -6.032 -6.032 5.533) 10.168 26.473 ( -5.700 -5.700 6.198) 10.168 26.632 ( -6.388 -6.388 6.388) 11.064 26.634 ( -6.863 -6.863 6.863) 11.887 28.126 ( 6.194 6.194 -8.672) 12.326 28.126 ( 7.846 7.846 -5.367) 12.326 28.240 ( 3.839 3.839 -3.839) 6.650 28.383 ( 2.131 2.131 -2.131) 3.690 28.506 ( -2.419 -2.419 -1.219) 3.632 28.506 ( 0.006 0.006 3.632) 3.632 ======================= Grid point 208 (20/20) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 7.383 -0.000 -0.000) 7.383 1.412 ( 7.383 -0.000 -0.000) 7.383 1.480 ( -0.942 0.000 0.000) 0.942 1.480 ( -0.942 0.000 0.000) 0.942 1.729 ( 4.742 -0.000 -0.000) 4.742 1.780 ( 0.993 -0.000 -0.000) 0.993 1.808 ( 0.258 -0.000 -0.000) 0.258 1.808 ( 0.258 -0.000 -0.000) 0.258 1.851 ( -3.647 0.000 0.000) 3.647 1.880 ( -5.027 0.000 0.000) 5.027 2.256 ( 7.130 -0.000 -0.000) 7.130 2.256 ( 7.130 -0.000 -0.000) 7.130 2.684 ( 11.731 -0.000 -0.000) 11.731 2.831 ( 2.383 -0.000 -0.000) 2.383 2.865 ( 0.290 -0.000 -0.000) 0.290 2.876 ( -1.797 0.000 0.000) 1.797 2.876 ( -1.797 0.000 0.000) 1.797 3.025 ( -10.676 0.000 0.000) 10.676 3.544 ( 8.973 -0.000 -0.000) 8.973 3.598 ( 11.482 -0.000 -0.000) 11.482 3.598 ( 11.482 -0.000 -0.000) 11.482 3.631 ( 7.118 -0.000 -0.000) 7.118 3.655 ( 7.238 -0.000 -0.000) 7.238 3.821 ( 2.905 -0.000 -0.000) 2.905 3.903 ( 5.774 -0.000 -0.000) 5.774 3.903 ( 5.774 -0.000 -0.000) 5.774 3.911 ( -5.170 0.000 0.000) 5.170 4.023 ( 0.725 -0.000 -0.000) 0.725 4.081 ( -3.336 0.000 0.000) 3.336 4.097 ( -10.091 0.000 0.000) 10.091 4.097 ( -10.091 0.000 0.000) 10.091 4.200 ( -13.028 0.000 0.000) 13.028 4.200 ( -13.028 0.000 0.000) 13.028 4.274 ( -17.125 0.000 0.000) 17.125 5.611 ( 7.438 -0.000 -0.000) 7.438 5.611 ( 7.438 -0.000 -0.000) 7.438 5.747 ( 16.666 -0.000 -0.000) 16.666 5.791 ( 13.330 -0.000 -0.000) 13.330 6.012 ( -4.368 0.000 0.000) 4.368 6.012 ( -4.368 0.000 0.000) 4.368 6.087 ( -6.690 0.000 0.000) 6.690 6.117 ( -8.243 0.000 0.000) 8.243 6.217 ( 0.386 -0.000 -0.000) 0.386 6.217 ( 0.386 -0.000 -0.000) 0.386 6.315 ( -12.884 0.000 0.000) 12.884 6.315 ( -12.884 0.000 0.000) 12.884 7.475 ( 9.390 -0.000 -0.000) 9.390 7.493 ( 8.975 -0.000 -0.000) 8.975 7.638 ( -0.956 0.000 0.000) 0.956 7.638 ( -0.956 0.000 0.000) 0.956 7.778 ( -7.697 0.000 0.000) 7.697 7.796 ( -13.021 0.000 0.000) 13.021 8.717 ( 13.987 -0.000 -0.000) 13.987 8.717 ( 13.987 -0.000 -0.000) 13.987 8.797 ( 0.277 -0.000 -0.000) 0.277 8.863 ( -1.014 0.000 0.000) 1.014 8.873 ( -1.918 0.000 0.000) 1.918 8.959 ( -6.729 0.000 0.000) 6.729 9.026 ( -4.278 0.000 0.000) 4.278 9.026 ( -4.278 0.000 0.000) 4.278 9.864 ( 7.153 -0.000 -0.000) 7.153 9.968 ( 1.288 -0.000 -0.000) 1.288 9.968 ( 2.393 -0.000 -0.000) 2.393 9.990 ( -1.540 0.000 0.000) 1.540 9.990 ( -1.540 0.000 0.000) 1.540 10.124 ( -10.640 0.000 0.000) 10.640 12.346 ( 12.345 -0.000 -0.000) 12.345 12.392 ( 14.148 -0.000 -0.000) 14.148 12.488 ( 6.465 -0.000 -0.000) 6.465 12.488 ( 6.465 -0.000 -0.000) 6.465 12.572 ( 0.506 -0.000 -0.000) 0.506 12.720 ( -11.632 0.000 0.000) 11.632 13.815 ( 7.305 -0.000 -0.000) 7.305 13.831 ( 12.426 -0.000 -0.000) 12.426 13.831 ( 12.426 -0.000 -0.000) 12.426 13.925 ( 0.641 -0.000 -0.000) 0.641 14.013 ( -4.991 0.000 0.000) 4.991 14.130 ( -12.944 0.000 0.000) 12.944 14.426 ( 1.584 -0.000 -0.000) 1.584 14.426 ( 1.584 -0.000 -0.000) 1.584 14.616 ( -20.121 0.000 0.000) 20.121 14.616 ( -20.121 0.000 0.000) 20.121 15.009 ( 9.947 -0.000 -0.000) 9.947 15.015 ( 8.618 -0.000 -0.000) 8.618 15.158 ( -1.121 0.000 0.000) 1.121 15.158 ( -1.121 0.000 0.000) 1.121 15.290 ( -10.068 0.000 0.000) 10.068 15.303 ( -11.337 0.000 0.000) 11.337 16.290 ( 0.868 -0.000 -0.000) 0.868 16.290 ( 0.868 -0.000 -0.000) 0.868 25.543 ( 9.231 -0.000 -0.000) 9.231 25.593 ( 4.435 -0.000 -0.000) 4.435 25.665 ( 1.373 -0.000 -0.000) 1.373 25.665 ( 1.373 -0.000 -0.000) 1.373 25.777 ( -7.228 0.000 0.000) 7.228 25.789 ( -7.089 0.000 0.000) 7.089 25.963 ( 3.812 -0.000 -0.000) 3.812 25.984 ( 6.901 -0.000 -0.000) 6.901 25.984 ( 6.901 -0.000 -0.000) 6.901 25.994 ( 4.549 -0.000 -0.000) 4.549 26.084 ( -1.737 0.000 0.000) 1.737 26.193 ( -11.564 0.000 0.000) 11.564 26.333 ( -0.294 0.000 0.000) 0.294 26.333 ( -0.294 0.000 0.000) 0.294 26.373 ( -2.534 0.000 0.000) 2.534 26.373 ( -2.534 0.000 0.000) 2.534 26.552 ( -10.811 0.000 0.000) 10.811 26.552 ( -10.811 0.000 0.000) 10.811 28.214 ( 12.061 -0.000 -0.000) 12.061 28.299 ( 6.383 -0.000 -0.000) 6.383 28.331 ( 6.371 -0.000 -0.000) 6.371 28.331 ( 6.371 -0.000 -0.000) 6.371 28.434 ( -3.562 0.000 0.000) 3.562 28.528 ( -10.431 0.000 0.000) 10.431 =================== 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 3/39102 10.0 97.311 97.311 97.311 0.000 -0.000 -0.000 3/39102 20.0 34.531 34.531 34.531 0.000 -0.000 -0.000 3/39102 30.0 18.203 18.203 18.203 0.000 -0.000 -0.000 3/39102 40.0 11.723 11.723 11.723 0.000 -0.000 -0.000 3/39102 50.0 8.456 8.456 8.456 0.000 -0.000 -0.000 3/39102 60.0 6.547 6.547 6.547 0.000 -0.000 -0.000 3/39102 70.0 5.319 5.319 5.319 0.000 -0.000 -0.000 3/39102 80.0 4.471 4.471 4.471 0.000 -0.000 -0.000 3/39102 90.0 3.855 3.855 3.855 0.000 -0.000 -0.000 3/39102 100.0 3.391 3.391 3.391 0.000 -0.000 -0.000 3/39102 110.0 3.028 3.028 3.028 0.000 -0.000 -0.000 3/39102 120.0 2.739 2.739 2.739 0.000 -0.000 -0.000 3/39102 130.0 2.502 2.502 2.502 0.000 -0.000 -0.000 3/39102 140.0 2.305 2.305 2.305 0.000 -0.000 -0.000 3/39102 150.0 2.139 2.139 2.139 0.000 -0.000 -0.000 3/39102 160.0 1.997 1.997 1.997 0.000 -0.000 -0.000 3/39102 170.0 1.873 1.873 1.873 0.000 -0.000 -0.000 3/39102 180.0 1.765 1.765 1.765 0.000 -0.000 -0.000 3/39102 190.0 1.670 1.670 1.670 0.000 -0.000 -0.000 3/39102 200.0 1.585 1.585 1.585 0.000 -0.000 -0.000 3/39102 210.0 1.510 1.510 1.510 0.000 -0.000 -0.000 3/39102 220.0 1.441 1.441 1.441 0.000 -0.000 -0.000 3/39102 230.0 1.379 1.379 1.379 0.000 -0.000 -0.000 3/39102 240.0 1.322 1.322 1.322 0.000 -0.000 -0.000 3/39102 250.0 1.271 1.271 1.271 0.000 -0.000 -0.000 3/39102 260.0 1.223 1.223 1.223 0.000 -0.000 -0.000 3/39102 270.0 1.179 1.179 1.179 0.000 -0.000 -0.000 3/39102 280.0 1.138 1.138 1.138 0.000 -0.000 -0.000 3/39102 290.0 1.101 1.101 1.101 0.000 -0.000 -0.000 3/39102 300.0 1.065 1.065 1.065 0.000 -0.000 -0.000 3/39102 310.0 1.032 1.032 1.032 0.000 -0.000 -0.000 3/39102 320.0 1.002 1.002 1.002 0.000 -0.000 -0.000 3/39102 330.0 0.973 0.973 0.973 0.000 -0.000 -0.000 3/39102 340.0 0.945 0.945 0.945 0.000 -0.000 -0.000 3/39102 350.0 0.920 0.920 0.920 0.000 -0.000 -0.000 3/39102 360.0 0.895 0.895 0.895 0.000 -0.000 -0.000 3/39102 370.0 0.872 0.872 0.872 0.000 -0.000 -0.000 3/39102 380.0 0.850 0.850 0.850 0.000 -0.000 -0.000 3/39102 390.0 0.830 0.830 0.830 0.000 -0.000 -0.000 3/39102 400.0 0.810 0.810 0.810 0.000 -0.000 -0.000 3/39102 410.0 0.791 0.791 0.791 0.000 -0.000 -0.000 3/39102 420.0 0.773 0.773 0.773 0.000 -0.000 -0.000 3/39102 430.0 0.756 0.756 0.756 0.000 -0.000 -0.000 3/39102 440.0 0.740 0.740 0.740 0.000 -0.000 -0.000 3/39102 450.0 0.724 0.724 0.724 0.000 -0.000 -0.000 3/39102 460.0 0.709 0.709 0.709 0.000 -0.000 -0.000 3/39102 470.0 0.695 0.695 0.695 0.000 -0.000 -0.000 3/39102 480.0 0.681 0.681 0.681 0.000 -0.000 -0.000 3/39102 490.0 0.668 0.668 0.668 0.000 -0.000 -0.000 3/39102 500.0 0.655 0.655 0.655 0.000 -0.000 -0.000 3/39102 510.0 0.643 0.643 0.643 0.000 -0.000 -0.000 3/39102 520.0 0.631 0.631 0.631 0.000 -0.000 -0.000 3/39102 530.0 0.620 0.620 0.620 0.000 -0.000 -0.000 3/39102 540.0 0.609 0.609 0.609 0.000 -0.000 -0.000 3/39102 550.0 0.598 0.598 0.598 0.000 -0.000 -0.000 3/39102 560.0 0.588 0.588 0.588 0.000 -0.000 -0.000 3/39102 570.0 0.578 0.578 0.578 0.000 -0.000 -0.000 3/39102 580.0 0.568 0.568 0.568 0.000 -0.000 -0.000 3/39102 590.0 0.559 0.559 0.559 0.000 -0.000 -0.000 3/39102 600.0 0.550 0.550 0.550 0.000 -0.000 -0.000 3/39102 610.0 0.541 0.541 0.541 0.000 -0.000 -0.000 3/39102 620.0 0.533 0.533 0.533 0.000 -0.000 -0.000 3/39102 630.0 0.525 0.525 0.525 0.000 -0.000 -0.000 3/39102 640.0 0.517 0.517 0.517 0.000 -0.000 -0.000 3/39102 650.0 0.509 0.509 0.509 0.000 -0.000 -0.000 3/39102 660.0 0.502 0.502 0.502 0.000 -0.000 -0.000 3/39102 670.0 0.495 0.495 0.495 0.000 -0.000 -0.000 3/39102 680.0 0.488 0.488 0.488 0.000 -0.000 -0.000 3/39102 690.0 0.481 0.481 0.481 0.000 -0.000 -0.000 3/39102 700.0 0.474 0.474 0.474 0.000 -0.000 -0.000 3/39102 710.0 0.468 0.468 0.468 0.000 -0.000 -0.000 3/39102 720.0 0.462 0.462 0.462 0.000 -0.000 -0.000 3/39102 730.0 0.455 0.455 0.455 0.000 -0.000 -0.000 3/39102 740.0 0.449 0.449 0.449 0.000 -0.000 -0.000 3/39102 750.0 0.444 0.444 0.444 0.000 -0.000 -0.000 3/39102 760.0 0.438 0.438 0.438 0.000 -0.000 -0.000 3/39102 770.0 0.432 0.432 0.432 0.000 -0.000 -0.000 3/39102 780.0 0.427 0.427 0.427 0.000 -0.000 -0.000 3/39102 790.0 0.422 0.422 0.422 0.000 -0.000 -0.000 3/39102 800.0 0.417 0.417 0.417 0.000 -0.000 -0.000 3/39102 810.0 0.412 0.412 0.412 0.000 -0.000 -0.000 3/39102 820.0 0.407 0.407 0.407 0.000 -0.000 -0.000 3/39102 830.0 0.402 0.402 0.402 0.000 -0.000 -0.000 3/39102 840.0 0.397 0.397 0.397 0.000 -0.000 -0.000 3/39102 850.0 0.393 0.393 0.393 0.000 -0.000 -0.000 3/39102 860.0 0.388 0.388 0.388 0.000 -0.000 -0.000 3/39102 870.0 0.384 0.384 0.384 0.000 -0.000 -0.000 3/39102 880.0 0.380 0.380 0.380 0.000 -0.000 -0.000 3/39102 890.0 0.376 0.376 0.376 0.000 -0.000 -0.000 3/39102 900.0 0.372 0.372 0.372 0.000 -0.000 -0.000 3/39102 910.0 0.368 0.368 0.368 0.000 -0.000 -0.000 3/39102 920.0 0.364 0.364 0.364 0.000 -0.000 -0.000 3/39102 930.0 0.360 0.360 0.360 0.000 -0.000 -0.000 3/39102 940.0 0.356 0.356 0.356 0.000 -0.000 -0.000 3/39102 950.0 0.353 0.353 0.353 0.000 -0.000 -0.000 3/39102 960.0 0.349 0.349 0.349 0.000 -0.000 -0.000 3/39102 970.0 0.345 0.345 0.345 0.000 -0.000 -0.000 3/39102 980.0 0.342 0.342 0.342 0.000 -0.000 -0.000 3/39102 990.0 0.339 0.339 0.339 0.000 -0.000 -0.000 3/39102 1000.0 0.335 0.335 0.335 0.000 -0.000 -0.000 3/39102 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:27:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|