----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:21:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.088748024999999 4.088748024999999 12.250203010000000 b 4.088748024999999 -4.088748024999999 12.250203010000000 c 4.088748024999999 4.088748024999999 -12.250203010000000 Atomic positions (fractional): *1 Dy 0.20271093627627 0.32474929929631 0.60612528269135 162.500 *2 Dy 0.41602399675996 0.91602399675996 0.50000000000000 162.500 *3 Dy 0.99288361299754 0.62500000000000 0.86788361299754 162.500 4 Dy 0.03137598339504 0.92525070070369 0.37796163697997 162.500 5 Dy 0.33397600324004 0.33397600324004 0.00000000000000 162.500 6 Dy 0.75711638700246 0.12500000000000 0.13211638700246 162.500 7 Dy 0.54728906372372 0.65341434641507 0.62203836302003 162.500 8 Dy 0.34658565358493 0.96862401660496 0.89387471730865 162.500 9 Dy 0.37500000000000 0.24288361299754 0.36788361299754 162.500 10 Dy 0.66602399675996 0.66602399675996 0.00000000000000 162.500 11 Dy 0.87500000000000 0.00711638700246 0.63211638700246 162.500 12 Dy 0.07474929929631 0.45271093627628 0.10612528269135 162.500 13 Dy 0.08397600324004 0.58397600324004 0.50000000000000 162.500 14 Dy 0.67525070070369 0.28137598339504 0.87796163697997 162.500 15 Dy 0.71862401660496 0.59658565358493 0.39387471730865 162.500 16 Dy 0.40341434641507 0.79728906372372 0.12203836302003 162.500 *17 S 0.50408176965383 0.25696400502003 0.89418614353458 32.065 *18 S 0.71414669347638 0.82288945866764 0.74628975631465 32.065 19 S 0.36277786148545 0.60989562611926 0.10581385646542 32.065 20 S 0.24591823034617 0.64010437388074 0.25288223536620 32.065 21 S 0.38722213851455 0.99303599497997 0.74711776463380 32.065 22 S 0.67340029764700 0.42711054133236 0.39125723480874 32.065 23 S 0.07659970235300 0.96785693716174 0.25371024368535 32.065 *24 S 0.84555653731787 0.59299031202526 0.90608995904403 32.065 25 S 0.03585330652362 0.28214306283826 0.60874276519126 32.065 26 S 0.06053342172617 0.15444346268213 0.74743377470739 32.065 27 S 0.68690035298123 0.93946657827384 0.09391004095597 32.065 28 S 0.57288945866764 0.96414669347638 0.24628975631465 32.065 29 S 0.71785693716174 0.32659970235300 0.75371024368535 32.065 30 S 0.00696400502003 0.75408176965383 0.39418614353458 32.065 31 S 0.40700968797474 0.31309964701877 0.25256622529261 32.065 32 S 0.17711054133236 0.92340029764700 0.89125723480874 32.065 33 S 0.35989562611926 0.61277786148545 0.60581385646542 32.065 34 S 0.39010437388074 0.49591823034617 0.75288223536620 32.065 35 S 0.03214306283826 0.28585330652362 0.10874276519126 32.065 36 S 0.90444346268213 0.31053342172617 0.24743377470739 32.065 37 S 0.06309964701877 0.65700968797474 0.75256622529261 32.065 38 S 0.74303599497997 0.63722213851455 0.24711776463380 32.065 39 S 0.34299031202526 0.09555653731787 0.40608995904403 32.065 40 S 0.68946657827384 0.93690035298123 0.59391004095597 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.177496049999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.177496049999998 0.000000000000000 c 0.000000000000000 0.000000000000000 24.500406020000000 Atomic positions (fractional): *1 Dy 0.86408182285569 0.74204345983566 0.46066747644062 162.500 > 1 *2 Dy 0.50000000000000 0.00000000000000 0.41602399675996 162.500 > 2 *3 Dy 0.25000000000000 0.61788361299754 0.37500000000000 162.500 > 3 4 Dy 0.63591817714431 0.74204345983566 0.28933252355938 162.500 > 4 5 Dy 0.00000000000000 0.00000000000000 0.33397600324004 162.500 > 5 6 Dy 0.75000000000000 0.38211638700246 0.37500000000000 162.500 > 6 7 Dy 0.36408182285569 0.25795654016434 0.28933252355938 162.500 > 7 8 Dy 0.75795654016434 0.13591817714431 0.21066747644062 162.500 > 8 9 Dy 0.11788361299754 0.25000000000000 0.12500000000000 162.500 > 9 10 Dy 0.50000000000000 0.50000000000000 0.16602399675996 162.500 > 10 11 Dy 0.88211638700246 0.75000000000000 0.12500000000000 162.500 > 11 12 Dy 0.24204345983566 0.86408182285569 0.21066747644062 162.500 > 12 13 Dy 0.50000000000000 0.00000000000000 0.08397600324004 162.500 > 13 14 Dy 0.24204345983566 0.63591817714431 0.03933252355938 162.500 > 14 15 Dy 0.13591817714431 0.25795654016434 0.46066747644062 162.500 > 15 16 Dy 0.75795654016434 0.36408182285569 0.03933252355938 162.500 > 16 17 Dy 0.36408182285569 0.24204345983566 0.96066747644062 162.500 > 1 18 Dy 0.00000000000000 0.50000000000000 0.91602399675996 162.500 > 2 19 Dy 0.75000000000000 0.11788361299754 0.87500000000000 162.500 > 3 20 Dy 0.13591817714431 0.24204345983566 0.78933252355938 162.500 > 4 21 Dy 0.50000000000000 0.50000000000000 0.83397600324004 162.500 > 5 22 Dy 0.25000000000000 0.88211638700246 0.87500000000000 162.500 > 6 23 Dy 0.86408182285569 0.75795654016434 0.78933252355938 162.500 > 7 24 Dy 0.25795654016434 0.63591817714431 0.71066747644062 162.500 > 8 25 Dy 0.61788361299754 0.75000000000000 0.62500000000000 162.500 > 9 26 Dy 0.00000000000000 0.00000000000000 0.66602399675996 162.500 > 10 27 Dy 0.38211638700246 0.25000000000000 0.62500000000000 162.500 > 11 28 Dy 0.74204345983566 0.36408182285569 0.71066747644062 162.500 > 12 29 Dy 0.00000000000000 0.50000000000000 0.58397600324004 162.500 > 13 30 Dy 0.74204345983566 0.13591817714431 0.53933252355938 162.500 > 14 31 Dy 0.63591817714431 0.75795654016434 0.96066747644062 162.500 > 15 32 Dy 0.25795654016434 0.86408182285569 0.53933252355938 162.500 > 16 *33 S 0.82353418945039 0.07065195408419 0.43342981556964 32.065 > 17 *34 S 0.42751626075295 0.31877349556169 0.39537319791469 32.065 > 18 35 S 0.17646581054961 0.92934804591581 0.43342981556964 32.065 > 19 36 S 0.32353418945039 0.92934804591581 0.31657018443036 32.065 > 20 37 S 0.67646581054961 0.07065195408419 0.31657018443036 32.065 > 21 38 S 0.07248373924705 0.31877349556169 0.35462680208531 32.065 > 22 39 S 0.57248373924705 0.68122650443831 0.39537319791469 32.065 > 23 *40 S 0.32676186687571 0.57932809216832 0.26622844514955 32.065 > 24 41 S 0.92751626075295 0.68122650443831 0.35462680208531 32.065 > 25 42 S 0.92067190783168 0.82676186687571 0.23377155485045 32.065 > 26 43 S 0.67323813312429 0.42067190783168 0.26622844514955 32.065 > 27 44 S 0.81877349556169 0.42751626075295 0.14537319791469 32.065 > 28 45 S 0.18122650443831 0.57248373924705 0.14537319791469 32.065 > 29 46 S 0.57065195408419 0.82353418945039 0.18342981556964 32.065 > 30 47 S 0.07932809216832 0.17323813312429 0.23377155485045 32.065 > 31 48 S 0.81877349556169 0.07248373924705 0.10462680208531 32.065 > 32 49 S 0.42934804591581 0.17646581054961 0.18342981556964 32.065 > 33 50 S 0.42934804591581 0.32353418945039 0.06657018443036 32.065 > 34 51 S 0.18122650443831 0.92751626075295 0.10462680208531 32.065 > 35 52 S 0.82676186687571 0.42067190783168 0.48377155485045 32.065 > 36 53 S 0.17323813312429 0.57932809216832 0.48377155485045 32.065 > 37 54 S 0.57065195408419 0.67646581054961 0.06657018443036 32.065 > 38 55 S 0.07932809216832 0.32676186687571 0.01622844514955 32.065 > 39 56 S 0.92067190783168 0.67323813312429 0.01622844514955 32.065 > 40 57 S 0.32353418945039 0.57065195408419 0.93342981556964 32.065 > 17 58 S 0.92751626075295 0.81877349556169 0.89537319791469 32.065 > 18 59 S 0.67646581054961 0.42934804591581 0.93342981556964 32.065 > 19 60 S 0.82353418945039 0.42934804591581 0.81657018443036 32.065 > 20 61 S 0.17646581054961 0.57065195408419 0.81657018443036 32.065 > 21 62 S 0.57248373924705 0.81877349556169 0.85462680208531 32.065 > 22 63 S 0.07248373924705 0.18122650443831 0.89537319791469 32.065 > 23 64 S 0.82676186687571 0.07932809216832 0.76622844514955 32.065 > 24 65 S 0.42751626075295 0.18122650443831 0.85462680208531 32.065 > 25 66 S 0.42067190783168 0.32676186687571 0.73377155485045 32.065 > 26 67 S 0.17323813312429 0.92067190783168 0.76622844514955 32.065 > 27 68 S 0.31877349556169 0.92751626075295 0.64537319791469 32.065 > 28 69 S 0.68122650443831 0.07248373924705 0.64537319791469 32.065 > 29 70 S 0.07065195408419 0.32353418945039 0.68342981556964 32.065 > 30 71 S 0.57932809216832 0.67323813312429 0.73377155485045 32.065 > 31 72 S 0.31877349556169 0.57248373924705 0.60462680208531 32.065 > 32 73 S 0.92934804591581 0.67646581054961 0.68342981556964 32.065 > 33 74 S 0.92934804591581 0.82353418945039 0.56657018443036 32.065 > 34 75 S 0.68122650443831 0.42751626075295 0.60462680208531 32.065 > 35 76 S 0.32676186687571 0.92067190783168 0.98377155485045 32.065 > 36 77 S 0.67323813312429 0.07932809216832 0.98377155485045 32.065 > 37 78 S 0.07065195408419 0.17646581054961 0.56657018443036 32.065 > 38 79 S 0.57932809216832 0.82676186687571 0.51622844514955 32.065 > 39 80 S 0.42067190783168 0.17323813312429 0.51622844514955 32.065 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.177496049999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.177496049999998 0.000000000000000 c 0.000000000000000 0.000000000000000 24.500406020000000 Atomic positions (fractional): *1 Dy 0.86408182285569 0.74204345983566 0.46066747644062 162.500 > 1 *2 Dy 0.50000000000000 0.00000000000000 0.41602399675996 162.500 > 2 *3 Dy 0.25000000000000 0.61788361299754 0.37500000000000 162.500 > 3 4 Dy 0.63591817714431 0.74204345983566 0.28933252355938 162.500 > 4 5 Dy 0.00000000000000 0.00000000000000 0.33397600324004 162.500 > 5 6 Dy 0.75000000000000 0.38211638700246 0.37500000000000 162.500 > 6 7 Dy 0.36408182285569 0.25795654016434 0.28933252355938 162.500 > 7 8 Dy 0.75795654016434 0.13591817714431 0.21066747644062 162.500 > 8 9 Dy 0.11788361299754 0.25000000000000 0.12500000000000 162.500 > 9 10 Dy 0.50000000000000 0.50000000000000 0.16602399675996 162.500 > 10 11 Dy 0.88211638700246 0.75000000000000 0.12500000000000 162.500 > 11 12 Dy 0.24204345983566 0.86408182285569 0.21066747644062 162.500 > 12 13 Dy 0.50000000000000 0.00000000000000 0.08397600324004 162.500 > 13 14 Dy 0.24204345983566 0.63591817714431 0.03933252355938 162.500 > 14 15 Dy 0.13591817714431 0.25795654016434 0.46066747644062 162.500 > 15 16 Dy 0.75795654016434 0.36408182285569 0.03933252355938 162.500 > 16 17 Dy 0.36408182285569 0.24204345983566 0.96066747644062 162.500 > 1 18 Dy 0.00000000000000 0.50000000000000 0.91602399675996 162.500 > 2 19 Dy 0.75000000000000 0.11788361299754 0.87500000000000 162.500 > 3 20 Dy 0.13591817714431 0.24204345983566 0.78933252355938 162.500 > 4 21 Dy 0.50000000000000 0.50000000000000 0.83397600324004 162.500 > 5 22 Dy 0.25000000000000 0.88211638700246 0.87500000000000 162.500 > 6 23 Dy 0.86408182285569 0.75795654016434 0.78933252355938 162.500 > 7 24 Dy 0.25795654016434 0.63591817714431 0.71066747644062 162.500 > 8 25 Dy 0.61788361299754 0.75000000000000 0.62500000000000 162.500 > 9 26 Dy 0.00000000000000 0.00000000000000 0.66602399675996 162.500 > 10 27 Dy 0.38211638700246 0.25000000000000 0.62500000000000 162.500 > 11 28 Dy 0.74204345983566 0.36408182285569 0.71066747644062 162.500 > 12 29 Dy 0.00000000000000 0.50000000000000 0.58397600324004 162.500 > 13 30 Dy 0.74204345983566 0.13591817714431 0.53933252355938 162.500 > 14 31 Dy 0.63591817714431 0.75795654016434 0.96066747644062 162.500 > 15 32 Dy 0.25795654016434 0.86408182285569 0.53933252355938 162.500 > 16 *33 S 0.82353418945039 0.07065195408419 0.43342981556964 32.065 > 17 *34 S 0.42751626075295 0.31877349556169 0.39537319791469 32.065 > 18 35 S 0.17646581054961 0.92934804591581 0.43342981556964 32.065 > 19 36 S 0.32353418945039 0.92934804591581 0.31657018443036 32.065 > 20 37 S 0.67646581054961 0.07065195408419 0.31657018443036 32.065 > 21 38 S 0.07248373924705 0.31877349556169 0.35462680208531 32.065 > 22 39 S 0.57248373924705 0.68122650443831 0.39537319791469 32.065 > 23 *40 S 0.32676186687571 0.57932809216832 0.26622844514955 32.065 > 24 41 S 0.92751626075295 0.68122650443831 0.35462680208531 32.065 > 25 42 S 0.92067190783168 0.82676186687571 0.23377155485045 32.065 > 26 43 S 0.67323813312429 0.42067190783168 0.26622844514955 32.065 > 27 44 S 0.81877349556169 0.42751626075295 0.14537319791469 32.065 > 28 45 S 0.18122650443831 0.57248373924705 0.14537319791469 32.065 > 29 46 S 0.57065195408419 0.82353418945039 0.18342981556964 32.065 > 30 47 S 0.07932809216832 0.17323813312429 0.23377155485045 32.065 > 31 48 S 0.81877349556169 0.07248373924705 0.10462680208531 32.065 > 32 49 S 0.42934804591581 0.17646581054961 0.18342981556964 32.065 > 33 50 S 0.42934804591581 0.32353418945039 0.06657018443036 32.065 > 34 51 S 0.18122650443831 0.92751626075295 0.10462680208531 32.065 > 35 52 S 0.82676186687571 0.42067190783168 0.48377155485045 32.065 > 36 53 S 0.17323813312429 0.57932809216832 0.48377155485045 32.065 > 37 54 S 0.57065195408419 0.67646581054961 0.06657018443036 32.065 > 38 55 S 0.07932809216832 0.32676186687571 0.01622844514955 32.065 > 39 56 S 0.92067190783168 0.67323813312429 0.01622844514955 32.065 > 40 57 S 0.32353418945039 0.57065195408419 0.93342981556964 32.065 > 17 58 S 0.92751626075295 0.81877349556169 0.89537319791469 32.065 > 18 59 S 0.67646581054961 0.42934804591581 0.93342981556964 32.065 > 19 60 S 0.82353418945039 0.42934804591581 0.81657018443036 32.065 > 20 61 S 0.17646581054961 0.57065195408419 0.81657018443036 32.065 > 21 62 S 0.57248373924705 0.81877349556169 0.85462680208531 32.065 > 22 63 S 0.07248373924705 0.18122650443831 0.89537319791469 32.065 > 23 64 S 0.82676186687571 0.07932809216832 0.76622844514955 32.065 > 24 65 S 0.42751626075295 0.18122650443831 0.85462680208531 32.065 > 25 66 S 0.42067190783168 0.32676186687571 0.73377155485045 32.065 > 26 67 S 0.17323813312429 0.92067190783168 0.76622844514955 32.065 > 27 68 S 0.31877349556169 0.92751626075295 0.64537319791469 32.065 > 28 69 S 0.68122650443831 0.07248373924705 0.64537319791469 32.065 > 29 70 S 0.07065195408419 0.32353418945039 0.68342981556964 32.065 > 30 71 S 0.57932809216832 0.67323813312429 0.73377155485045 32.065 > 31 72 S 0.31877349556169 0.57248373924705 0.60462680208531 32.065 > 32 73 S 0.92934804591581 0.67646581054961 0.68342981556964 32.065 > 33 74 S 0.92934804591581 0.82353418945039 0.56657018443036 32.065 > 34 75 S 0.68122650443831 0.42751626075295 0.60462680208531 32.065 > 35 76 S 0.32676186687571 0.92067190783168 0.98377155485045 32.065 > 36 77 S 0.67323813312429 0.07932809216832 0.98377155485045 32.065 > 37 78 S 0.07065195408419 0.17646581054961 0.56657018443036 32.065 > 38 79 S 0.57932809216832 0.82676186687571 0.51622844514955 32.065 > 39 80 S 0.42067190783168 0.17323813312429 0.51622844514955 32.065 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7906555 0.0000000 0.0000000 0.0000000 8.7906555 0.0000000 0.0000000 0.0000000 8.7948436 -------------------------- Born effective charges -------------------------- 1 Dy 3.6876862 -0.2815925 -0.0262268 -0.2857113 3.9921125 -0.0617270 -0.1058133 0.0029252 3.7324681 2 Dy 3.9323051 -0.2630867 0.0000000 0.0943259 3.6422811 0.0000000 0.0000000 0.0000000 4.2021888 3 Dy 4.1635283 -0.0000000 -0.6792790 -0.0000000 4.2549403 0.0000000 -0.4831874 0.0000000 3.9950031 4 Dy 3.6876862 0.2815925 -0.0262268 0.2857113 3.9921125 0.0617270 -0.1058133 -0.0029252 3.7324681 5 Dy 3.9323051 0.2630867 0.0000000 -0.0943259 3.6422811 0.0000000 0.0000000 0.0000000 4.2021888 6 Dy 4.1635283 -0.0000000 0.6792790 -0.0000000 4.2549403 0.0000000 0.4831874 0.0000000 3.9950031 7 Dy 3.6876862 0.2815925 0.0262268 0.2857113 3.9921125 -0.0617270 0.1058133 0.0029252 3.7324681 8 Dy 3.9921125 -0.2857113 0.0617270 -0.2815925 3.6876862 0.0262268 -0.0029252 0.1058133 3.7324681 9 Dy 4.2549403 -0.0000000 0.0000000 -0.0000000 4.1635283 -0.6792790 0.0000000 -0.4831874 3.9950031 10 Dy 3.6422811 0.0943259 0.0000000 -0.2630867 3.9323051 0.0000000 0.0000000 0.0000000 4.2021888 11 Dy 4.2549403 -0.0000000 0.0000000 -0.0000000 4.1635283 0.6792790 0.0000000 0.4831874 3.9950031 12 Dy 3.9921125 -0.2857113 -0.0617270 -0.2815925 3.6876862 -0.0262268 0.0029252 -0.1058133 3.7324681 13 Dy 3.6422811 -0.0943259 0.0000000 0.2630867 3.9323051 0.0000000 0.0000000 0.0000000 4.2021888 14 Dy 3.9921125 0.2857113 0.0617270 0.2815925 3.6876862 -0.0262268 -0.0029252 -0.1058133 3.7324681 15 Dy 3.6876862 -0.2815925 0.0262268 -0.2857113 3.9921125 0.0617270 0.1058133 -0.0029252 3.7324681 16 Dy 3.9921125 0.2857113 -0.0617270 0.2815925 3.6876862 0.0262268 0.0029252 0.1058133 3.7324681 17 S -2.7269774 -0.2343760 0.1957266 -0.1842657 -2.5713263 0.1519264 0.1313095 0.2592322 -2.6725915 18 S -2.8273574 0.4109942 0.2260487 0.2235020 -2.7224005 0.2100623 0.4122134 0.2748317 -2.1163459 19 S -2.7269774 -0.2343760 -0.1957266 -0.1842657 -2.5713263 -0.1519264 -0.1313095 -0.2592322 -2.6725915 20 S -2.7269774 0.2343760 -0.1957266 0.1842657 -2.5713263 0.1519264 -0.1313095 0.2592322 -2.6725915 21 S -2.7269774 0.2343760 0.1957266 0.1842657 -2.5713263 -0.1519264 0.1313095 -0.2592322 -2.6725915 22 S -2.8273574 -0.4109942 0.2260487 -0.2235020 -2.7224005 -0.2100623 0.4122134 -0.2748317 -2.1163459 23 S -2.8273574 0.4109942 -0.2260487 0.2235020 -2.7224005 -0.2100623 -0.4122134 -0.2748317 -2.1163459 24 S -1.6993429 0.0623215 0.4723749 0.1714162 -3.1289215 0.2718761 0.3935666 0.3998743 -3.0421267 25 S -2.8273574 -0.4109942 -0.2260487 -0.2235020 -2.7224005 0.2100623 -0.4122134 0.2748317 -2.1163459 26 S -3.1289215 -0.1714162 0.2718761 -0.0623215 -1.6993429 -0.4723749 0.3998743 -0.3935666 -3.0421267 27 S -1.6993429 0.0623215 -0.4723749 0.1714162 -3.1289215 -0.2718761 -0.3935666 -0.3998743 -3.0421267 28 S -2.7224005 0.2235020 0.2100623 0.4109942 -2.8273574 0.2260487 0.2748317 0.4122134 -2.1163459 29 S -2.7224005 0.2235020 -0.2100623 0.4109942 -2.8273574 -0.2260487 -0.2748317 -0.4122134 -2.1163459 30 S -2.5713263 -0.1842657 0.1519264 -0.2343760 -2.7269774 0.1957266 0.2592322 0.1313095 -2.6725915 31 S -3.1289215 -0.1714162 -0.2718761 -0.0623215 -1.6993429 0.4723749 -0.3998743 0.3935666 -3.0421267 32 S -2.7224005 -0.2235020 -0.2100623 -0.4109942 -2.8273574 0.2260487 -0.2748317 0.4122134 -2.1163459 33 S -2.5713263 -0.1842657 -0.1519264 -0.2343760 -2.7269774 -0.1957266 -0.2592322 -0.1313095 -2.6725915 34 S -2.5713263 0.1842657 0.1519264 0.2343760 -2.7269774 -0.1957266 0.2592322 -0.1313095 -2.6725915 35 S -2.7224005 -0.2235020 0.2100623 -0.4109942 -2.8273574 -0.2260487 0.2748317 -0.4122134 -2.1163459 36 S -1.6993429 -0.0623215 -0.4723749 -0.1714162 -3.1289215 0.2718761 -0.3935666 0.3998743 -3.0421267 37 S -1.6993429 -0.0623215 0.4723749 -0.1714162 -3.1289215 -0.2718761 0.3935666 -0.3998743 -3.0421267 38 S -2.5713263 0.1842657 -0.1519264 0.2343760 -2.7269774 0.1957266 -0.2592322 0.1313095 -2.6725915 39 S -3.1289215 0.1714162 0.2718761 0.0623215 -1.6993429 0.4723749 0.3998743 0.3935666 -3.0421267 40 S -3.1289215 0.1714162 -0.2718761 0.0623215 -1.6993429 -0.4723749 -0.3998743 -0.3935666 -3.0421267 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.164 Solver_block: 200 / 640 - Time: 2.170 Solver_block: 300 / 640 - Time: 2.166 Solver_block: 400 / 640 - Time: 2.160 Solver_block: 500 / 640 - Time: 2.159 Solver_block: 600 / 640 - Time: 2.161 Solver_block: 640 / 640 - Time: 0.948 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.976 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), 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 09:21:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:21:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.088748024999999 4.088748024999999 12.250203010000000 b 4.088748024999999 -4.088748024999999 12.250203010000000 c 4.088748024999999 4.088748024999999 -12.250203010000000 Atomic positions (fractional): 1 Dy 0.20271093627627 0.32474929929631 0.60612528269135 162.500 2 Dy 0.41602399675996 0.91602399675996 0.50000000000000 162.500 3 Dy 0.99288361299754 0.62500000000000 0.86788361299754 162.500 4 Dy 0.03137598339504 0.92525070070369 0.37796163697997 162.500 5 Dy 0.33397600324004 0.33397600324004 0.00000000000000 162.500 6 Dy 0.75711638700246 0.12500000000000 0.13211638700246 162.500 7 Dy 0.54728906372372 0.65341434641507 0.62203836302003 162.500 8 Dy 0.34658565358493 0.96862401660496 0.89387471730865 162.500 9 Dy 0.37500000000000 0.24288361299754 0.36788361299754 162.500 10 Dy 0.66602399675996 0.66602399675996 0.00000000000000 162.500 11 Dy 0.87500000000000 0.00711638700246 0.63211638700246 162.500 12 Dy 0.07474929929631 0.45271093627628 0.10612528269135 162.500 13 Dy 0.08397600324004 0.58397600324004 0.50000000000000 162.500 14 Dy 0.67525070070369 0.28137598339504 0.87796163697997 162.500 15 Dy 0.71862401660496 0.59658565358493 0.39387471730865 162.500 16 Dy 0.40341434641507 0.79728906372372 0.12203836302003 162.500 17 S 0.50408176965383 0.25696400502003 0.89418614353458 32.065 18 S 0.71414669347638 0.82288945866764 0.74628975631465 32.065 19 S 0.36277786148545 0.60989562611926 0.10581385646542 32.065 20 S 0.24591823034617 0.64010437388074 0.25288223536620 32.065 21 S 0.38722213851455 0.99303599497997 0.74711776463380 32.065 22 S 0.67340029764700 0.42711054133236 0.39125723480874 32.065 23 S 0.07659970235300 0.96785693716174 0.25371024368535 32.065 24 S 0.84555653731787 0.59299031202526 0.90608995904403 32.065 25 S 0.03585330652362 0.28214306283826 0.60874276519126 32.065 26 S 0.06053342172617 0.15444346268213 0.74743377470739 32.065 27 S 0.68690035298123 0.93946657827384 0.09391004095597 32.065 28 S 0.57288945866764 0.96414669347638 0.24628975631465 32.065 29 S 0.71785693716174 0.32659970235300 0.75371024368535 32.065 30 S 0.00696400502003 0.75408176965383 0.39418614353458 32.065 31 S 0.40700968797474 0.31309964701877 0.25256622529261 32.065 32 S 0.17711054133236 0.92340029764700 0.89125723480874 32.065 33 S 0.35989562611926 0.61277786148545 0.60581385646542 32.065 34 S 0.39010437388074 0.49591823034617 0.75288223536620 32.065 35 S 0.03214306283826 0.28585330652362 0.10874276519126 32.065 36 S 0.90444346268213 0.31053342172617 0.24743377470739 32.065 37 S 0.06309964701877 0.65700968797474 0.75256622529261 32.065 38 S 0.74303599497997 0.63722213851455 0.24711776463380 32.065 39 S 0.34299031202526 0.09555653731787 0.40608995904403 32.065 40 S 0.68946657827384 0.93690035298123 0.59391004095597 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.177496049999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.177496049999998 0.000000000000000 c 0.000000000000000 0.000000000000000 24.500406020000000 Atomic positions (fractional): 1 Dy 0.86408182285569 0.74204345983566 0.46066747644062 162.500 > 1 2 Dy 0.50000000000000 0.00000000000000 0.41602399675996 162.500 > 2 3 Dy 0.25000000000000 0.61788361299754 0.37500000000000 162.500 > 3 4 Dy 0.63591817714431 0.74204345983566 0.28933252355938 162.500 > 4 5 Dy 0.00000000000000 0.00000000000000 0.33397600324004 162.500 > 5 6 Dy 0.75000000000000 0.38211638700246 0.37500000000000 162.500 > 6 7 Dy 0.36408182285569 0.25795654016434 0.28933252355938 162.500 > 7 8 Dy 0.75795654016434 0.13591817714431 0.21066747644062 162.500 > 8 9 Dy 0.11788361299754 0.25000000000000 0.12500000000000 162.500 > 9 10 Dy 0.50000000000000 0.50000000000000 0.16602399675996 162.500 > 10 11 Dy 0.88211638700246 0.75000000000000 0.12500000000000 162.500 > 11 12 Dy 0.24204345983566 0.86408182285569 0.21066747644062 162.500 > 12 13 Dy 0.50000000000000 0.00000000000000 0.08397600324004 162.500 > 13 14 Dy 0.24204345983566 0.63591817714431 0.03933252355938 162.500 > 14 15 Dy 0.13591817714431 0.25795654016434 0.46066747644062 162.500 > 15 16 Dy 0.75795654016434 0.36408182285569 0.03933252355938 162.500 > 16 17 Dy 0.36408182285569 0.24204345983566 0.96066747644062 162.500 > 1 18 Dy 0.00000000000000 0.50000000000000 0.91602399675996 162.500 > 2 19 Dy 0.75000000000000 0.11788361299754 0.87500000000000 162.500 > 3 20 Dy 0.13591817714431 0.24204345983566 0.78933252355938 162.500 > 4 21 Dy 0.50000000000000 0.50000000000000 0.83397600324004 162.500 > 5 22 Dy 0.25000000000000 0.88211638700246 0.87500000000000 162.500 > 6 23 Dy 0.86408182285569 0.75795654016434 0.78933252355938 162.500 > 7 24 Dy 0.25795654016434 0.63591817714431 0.71066747644062 162.500 > 8 25 Dy 0.61788361299754 0.75000000000000 0.62500000000000 162.500 > 9 26 Dy 0.00000000000000 0.00000000000000 0.66602399675996 162.500 > 10 27 Dy 0.38211638700246 0.25000000000000 0.62500000000000 162.500 > 11 28 Dy 0.74204345983566 0.36408182285569 0.71066747644062 162.500 > 12 29 Dy 0.00000000000000 0.50000000000000 0.58397600324004 162.500 > 13 30 Dy 0.74204345983566 0.13591817714431 0.53933252355938 162.500 > 14 31 Dy 0.63591817714431 0.75795654016434 0.96066747644062 162.500 > 15 32 Dy 0.25795654016434 0.86408182285569 0.53933252355938 162.500 > 16 33 S 0.82353418945039 0.07065195408419 0.43342981556964 32.065 > 33 34 S 0.42751626075295 0.31877349556169 0.39537319791469 32.065 > 34 35 S 0.17646581054961 0.92934804591581 0.43342981556964 32.065 > 35 36 S 0.32353418945039 0.92934804591581 0.31657018443036 32.065 > 36 37 S 0.67646581054961 0.07065195408419 0.31657018443036 32.065 > 37 38 S 0.07248373924705 0.31877349556169 0.35462680208531 32.065 > 38 39 S 0.57248373924705 0.68122650443831 0.39537319791469 32.065 > 39 40 S 0.32676186687571 0.57932809216832 0.26622844514955 32.065 > 40 41 S 0.92751626075295 0.68122650443831 0.35462680208531 32.065 > 41 42 S 0.92067190783168 0.82676186687571 0.23377155485045 32.065 > 42 43 S 0.67323813312429 0.42067190783168 0.26622844514955 32.065 > 43 44 S 0.81877349556169 0.42751626075295 0.14537319791469 32.065 > 44 45 S 0.18122650443831 0.57248373924705 0.14537319791469 32.065 > 45 46 S 0.57065195408419 0.82353418945039 0.18342981556964 32.065 > 46 47 S 0.07932809216832 0.17323813312429 0.23377155485045 32.065 > 47 48 S 0.81877349556169 0.07248373924705 0.10462680208531 32.065 > 48 49 S 0.42934804591581 0.17646581054961 0.18342981556964 32.065 > 49 50 S 0.42934804591581 0.32353418945039 0.06657018443036 32.065 > 50 51 S 0.18122650443831 0.92751626075295 0.10462680208531 32.065 > 51 52 S 0.82676186687571 0.42067190783168 0.48377155485045 32.065 > 52 53 S 0.17323813312429 0.57932809216832 0.48377155485045 32.065 > 53 54 S 0.57065195408419 0.67646581054961 0.06657018443036 32.065 > 54 55 S 0.07932809216832 0.32676186687571 0.01622844514955 32.065 > 55 56 S 0.92067190783168 0.67323813312429 0.01622844514955 32.065 > 56 57 S 0.32353418945039 0.57065195408419 0.93342981556964 32.065 > 33 58 S 0.92751626075295 0.81877349556169 0.89537319791469 32.065 > 34 59 S 0.67646581054961 0.42934804591581 0.93342981556964 32.065 > 35 60 S 0.82353418945039 0.42934804591581 0.81657018443036 32.065 > 36 61 S 0.17646581054961 0.57065195408419 0.81657018443036 32.065 > 37 62 S 0.57248373924705 0.81877349556169 0.85462680208531 32.065 > 38 63 S 0.07248373924705 0.18122650443831 0.89537319791469 32.065 > 39 64 S 0.82676186687571 0.07932809216832 0.76622844514955 32.065 > 40 65 S 0.42751626075295 0.18122650443831 0.85462680208531 32.065 > 41 66 S 0.42067190783168 0.32676186687571 0.73377155485045 32.065 > 42 67 S 0.17323813312429 0.92067190783168 0.76622844514955 32.065 > 43 68 S 0.31877349556169 0.92751626075295 0.64537319791469 32.065 > 44 69 S 0.68122650443831 0.07248373924705 0.64537319791469 32.065 > 45 70 S 0.07065195408419 0.32353418945039 0.68342981556964 32.065 > 46 71 S 0.57932809216832 0.67323813312429 0.73377155485045 32.065 > 47 72 S 0.31877349556169 0.57248373924705 0.60462680208531 32.065 > 48 73 S 0.92934804591581 0.67646581054961 0.68342981556964 32.065 > 49 74 S 0.92934804591581 0.82353418945039 0.56657018443036 32.065 > 50 75 S 0.68122650443831 0.42751626075295 0.60462680208531 32.065 > 51 76 S 0.32676186687571 0.92067190783168 0.98377155485045 32.065 > 52 77 S 0.67323813312429 0.07932809216832 0.98377155485045 32.065 > 53 78 S 0.07065195408419 0.17646581054961 0.56657018443036 32.065 > 54 79 S 0.57932809216832 0.82676186687571 0.51622844514955 32.065 > 55 80 S 0.42067190783168 0.17323813312429 0.51622844514955 32.065 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7906555 0.0000000 0.0000000 0.0000000 8.7906555 0.0000000 0.0000000 0.0000000 8.7948436 -------------------------- Born effective charges -------------------------- 1 Dy 3.6876862 -0.2815925 -0.0262268 -0.2857113 3.9921125 -0.0617270 -0.1058133 0.0029252 3.7324681 2 Dy 3.9323051 -0.2630867 0.0000000 0.0943259 3.6422811 0.0000000 0.0000000 0.0000000 4.2021888 3 Dy 4.1635283 -0.0000000 -0.6792790 -0.0000000 4.2549403 0.0000000 -0.4831874 0.0000000 3.9950031 4 Dy 3.6876862 0.2815925 -0.0262268 0.2857113 3.9921125 0.0617270 -0.1058133 -0.0029252 3.7324681 5 Dy 3.9323051 0.2630867 0.0000000 -0.0943259 3.6422811 0.0000000 0.0000000 0.0000000 4.2021888 6 Dy 4.1635283 -0.0000000 0.6792790 -0.0000000 4.2549403 0.0000000 0.4831874 0.0000000 3.9950031 7 Dy 3.6876862 0.2815925 0.0262268 0.2857113 3.9921125 -0.0617270 0.1058133 0.0029252 3.7324681 8 Dy 3.9921125 -0.2857113 0.0617270 -0.2815925 3.6876862 0.0262268 -0.0029252 0.1058133 3.7324681 9 Dy 4.2549403 -0.0000000 0.0000000 -0.0000000 4.1635283 -0.6792790 0.0000000 -0.4831874 3.9950031 10 Dy 3.6422811 0.0943259 0.0000000 -0.2630867 3.9323051 0.0000000 0.0000000 0.0000000 4.2021888 11 Dy 4.2549403 -0.0000000 0.0000000 -0.0000000 4.1635283 0.6792790 0.0000000 0.4831874 3.9950031 12 Dy 3.9921125 -0.2857113 -0.0617270 -0.2815925 3.6876862 -0.0262268 0.0029252 -0.1058133 3.7324681 13 Dy 3.6422811 -0.0943259 0.0000000 0.2630867 3.9323051 0.0000000 0.0000000 0.0000000 4.2021888 14 Dy 3.9921125 0.2857113 0.0617270 0.2815925 3.6876862 -0.0262268 -0.0029252 -0.1058133 3.7324681 15 Dy 3.6876862 -0.2815925 0.0262268 -0.2857113 3.9921125 0.0617270 0.1058133 -0.0029252 3.7324681 16 Dy 3.9921125 0.2857113 -0.0617270 0.2815925 3.6876862 0.0262268 0.0029252 0.1058133 3.7324681 17 S -2.7269774 -0.2343760 0.1957266 -0.1842657 -2.5713263 0.1519264 0.1313095 0.2592322 -2.6725915 18 S -2.8273574 0.4109942 0.2260487 0.2235020 -2.7224005 0.2100623 0.4122134 0.2748317 -2.1163459 19 S -2.7269774 -0.2343760 -0.1957266 -0.1842657 -2.5713263 -0.1519264 -0.1313095 -0.2592322 -2.6725915 20 S -2.7269774 0.2343760 -0.1957266 0.1842657 -2.5713263 0.1519264 -0.1313095 0.2592322 -2.6725915 21 S -2.7269774 0.2343760 0.1957266 0.1842657 -2.5713263 -0.1519264 0.1313095 -0.2592322 -2.6725915 22 S -2.8273574 -0.4109942 0.2260487 -0.2235020 -2.7224005 -0.2100623 0.4122134 -0.2748317 -2.1163459 23 S -2.8273574 0.4109942 -0.2260487 0.2235020 -2.7224005 -0.2100623 -0.4122134 -0.2748317 -2.1163459 24 S -1.6993429 0.0623215 0.4723749 0.1714162 -3.1289215 0.2718761 0.3935666 0.3998743 -3.0421267 25 S -2.8273574 -0.4109942 -0.2260487 -0.2235020 -2.7224005 0.2100623 -0.4122134 0.2748317 -2.1163459 26 S -3.1289215 -0.1714162 0.2718761 -0.0623215 -1.6993429 -0.4723749 0.3998743 -0.3935666 -3.0421267 27 S -1.6993429 0.0623215 -0.4723749 0.1714162 -3.1289215 -0.2718761 -0.3935666 -0.3998743 -3.0421267 28 S -2.7224005 0.2235020 0.2100623 0.4109942 -2.8273574 0.2260487 0.2748317 0.4122134 -2.1163459 29 S -2.7224005 0.2235020 -0.2100623 0.4109942 -2.8273574 -0.2260487 -0.2748317 -0.4122134 -2.1163459 30 S -2.5713263 -0.1842657 0.1519264 -0.2343760 -2.7269774 0.1957266 0.2592322 0.1313095 -2.6725915 31 S -3.1289215 -0.1714162 -0.2718761 -0.0623215 -1.6993429 0.4723749 -0.3998743 0.3935666 -3.0421267 32 S -2.7224005 -0.2235020 -0.2100623 -0.4109942 -2.8273574 0.2260487 -0.2748317 0.4122134 -2.1163459 33 S -2.5713263 -0.1842657 -0.1519264 -0.2343760 -2.7269774 -0.1957266 -0.2592322 -0.1313095 -2.6725915 34 S -2.5713263 0.1842657 0.1519264 0.2343760 -2.7269774 -0.1957266 0.2592322 -0.1313095 -2.6725915 35 S -2.7224005 -0.2235020 0.2100623 -0.4109942 -2.8273574 -0.2260487 0.2748317 -0.4122134 -2.1163459 36 S -1.6993429 -0.0623215 -0.4723749 -0.1714162 -3.1289215 0.2718761 -0.3935666 0.3998743 -3.0421267 37 S -1.6993429 -0.0623215 0.4723749 -0.1714162 -3.1289215 -0.2718761 0.3935666 -0.3998743 -3.0421267 38 S -2.5713263 0.1842657 -0.1519264 0.2343760 -2.7269774 0.1957266 -0.2592322 0.1313095 -2.6725915 39 S -3.1289215 0.1714162 0.2718761 0.0623215 -1.6993429 0.4723749 0.3998743 0.3935666 -3.0421267 40 S -3.1289215 0.1714162 -0.2718761 0.0623215 -1.6993429 -0.4723749 -0.3998743 -0.3935666 -3.0421267 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 34, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 40, 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: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:21:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:21:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.088748024999999 4.088748024999999 12.250203010000000 b 4.088748024999999 -4.088748024999999 12.250203010000000 c 4.088748024999999 4.088748024999999 -12.250203010000000 Atomic positions (fractional): 1 Dy 0.20271093627627 0.32474929929631 0.60612528269135 162.500 2 Dy 0.41602399675996 0.91602399675996 0.50000000000000 162.500 3 Dy 0.99288361299754 0.62500000000000 0.86788361299754 162.500 4 Dy 0.03137598339504 0.92525070070369 0.37796163697997 162.500 5 Dy 0.33397600324004 0.33397600324004 0.00000000000000 162.500 6 Dy 0.75711638700246 0.12500000000000 0.13211638700246 162.500 7 Dy 0.54728906372372 0.65341434641507 0.62203836302003 162.500 8 Dy 0.34658565358493 0.96862401660496 0.89387471730865 162.500 9 Dy 0.37500000000000 0.24288361299754 0.36788361299754 162.500 10 Dy 0.66602399675996 0.66602399675996 0.00000000000000 162.500 11 Dy 0.87500000000000 0.00711638700246 0.63211638700246 162.500 12 Dy 0.07474929929631 0.45271093627628 0.10612528269135 162.500 13 Dy 0.08397600324004 0.58397600324004 0.50000000000000 162.500 14 Dy 0.67525070070369 0.28137598339504 0.87796163697997 162.500 15 Dy 0.71862401660496 0.59658565358493 0.39387471730865 162.500 16 Dy 0.40341434641507 0.79728906372372 0.12203836302003 162.500 17 S 0.50408176965383 0.25696400502003 0.89418614353458 32.065 18 S 0.71414669347638 0.82288945866764 0.74628975631465 32.065 19 S 0.36277786148545 0.60989562611926 0.10581385646542 32.065 20 S 0.24591823034617 0.64010437388074 0.25288223536620 32.065 21 S 0.38722213851455 0.99303599497997 0.74711776463380 32.065 22 S 0.67340029764700 0.42711054133236 0.39125723480874 32.065 23 S 0.07659970235300 0.96785693716174 0.25371024368535 32.065 24 S 0.84555653731787 0.59299031202526 0.90608995904403 32.065 25 S 0.03585330652362 0.28214306283826 0.60874276519126 32.065 26 S 0.06053342172617 0.15444346268213 0.74743377470739 32.065 27 S 0.68690035298123 0.93946657827384 0.09391004095597 32.065 28 S 0.57288945866764 0.96414669347638 0.24628975631465 32.065 29 S 0.71785693716174 0.32659970235300 0.75371024368535 32.065 30 S 0.00696400502003 0.75408176965383 0.39418614353458 32.065 31 S 0.40700968797474 0.31309964701877 0.25256622529261 32.065 32 S 0.17711054133236 0.92340029764700 0.89125723480874 32.065 33 S 0.35989562611926 0.61277786148545 0.60581385646542 32.065 34 S 0.39010437388074 0.49591823034617 0.75288223536620 32.065 35 S 0.03214306283826 0.28585330652362 0.10874276519126 32.065 36 S 0.90444346268213 0.31053342172617 0.24743377470739 32.065 37 S 0.06309964701877 0.65700968797474 0.75256622529261 32.065 38 S 0.74303599497997 0.63722213851455 0.24711776463380 32.065 39 S 0.34299031202526 0.09555653731787 0.40608995904403 32.065 40 S 0.68946657827384 0.93690035298123 0.59391004095597 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.177496049999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.177496049999998 0.000000000000000 c 0.000000000000000 0.000000000000000 24.500406020000000 Atomic positions (fractional): 1 Dy 0.86408182285569 0.74204345983566 0.46066747644062 162.500 > 1 2 Dy 0.50000000000000 0.00000000000000 0.41602399675996 162.500 > 2 3 Dy 0.25000000000000 0.61788361299754 0.37500000000000 162.500 > 3 4 Dy 0.63591817714431 0.74204345983566 0.28933252355938 162.500 > 4 5 Dy 0.00000000000000 0.00000000000000 0.33397600324004 162.500 > 5 6 Dy 0.75000000000000 0.38211638700246 0.37500000000000 162.500 > 6 7 Dy 0.36408182285569 0.25795654016434 0.28933252355938 162.500 > 7 8 Dy 0.75795654016434 0.13591817714431 0.21066747644062 162.500 > 8 9 Dy 0.11788361299754 0.25000000000000 0.12500000000000 162.500 > 9 10 Dy 0.50000000000000 0.50000000000000 0.16602399675996 162.500 > 10 11 Dy 0.88211638700246 0.75000000000000 0.12500000000000 162.500 > 11 12 Dy 0.24204345983566 0.86408182285569 0.21066747644062 162.500 > 12 13 Dy 0.50000000000000 0.00000000000000 0.08397600324004 162.500 > 13 14 Dy 0.24204345983566 0.63591817714431 0.03933252355938 162.500 > 14 15 Dy 0.13591817714431 0.25795654016434 0.46066747644062 162.500 > 15 16 Dy 0.75795654016434 0.36408182285569 0.03933252355938 162.500 > 16 17 Dy 0.36408182285569 0.24204345983566 0.96066747644062 162.500 > 1 18 Dy 0.00000000000000 0.50000000000000 0.91602399675996 162.500 > 2 19 Dy 0.75000000000000 0.11788361299754 0.87500000000000 162.500 > 3 20 Dy 0.13591817714431 0.24204345983566 0.78933252355938 162.500 > 4 21 Dy 0.50000000000000 0.50000000000000 0.83397600324004 162.500 > 5 22 Dy 0.25000000000000 0.88211638700246 0.87500000000000 162.500 > 6 23 Dy 0.86408182285569 0.75795654016434 0.78933252355938 162.500 > 7 24 Dy 0.25795654016434 0.63591817714431 0.71066747644062 162.500 > 8 25 Dy 0.61788361299754 0.75000000000000 0.62500000000000 162.500 > 9 26 Dy 0.00000000000000 0.00000000000000 0.66602399675996 162.500 > 10 27 Dy 0.38211638700246 0.25000000000000 0.62500000000000 162.500 > 11 28 Dy 0.74204345983566 0.36408182285569 0.71066747644062 162.500 > 12 29 Dy 0.00000000000000 0.50000000000000 0.58397600324004 162.500 > 13 30 Dy 0.74204345983566 0.13591817714431 0.53933252355938 162.500 > 14 31 Dy 0.63591817714431 0.75795654016434 0.96066747644062 162.500 > 15 32 Dy 0.25795654016434 0.86408182285569 0.53933252355938 162.500 > 16 33 S 0.82353418945039 0.07065195408419 0.43342981556964 32.065 > 33 34 S 0.42751626075295 0.31877349556169 0.39537319791469 32.065 > 34 35 S 0.17646581054961 0.92934804591581 0.43342981556964 32.065 > 35 36 S 0.32353418945039 0.92934804591581 0.31657018443036 32.065 > 36 37 S 0.67646581054961 0.07065195408419 0.31657018443036 32.065 > 37 38 S 0.07248373924705 0.31877349556169 0.35462680208531 32.065 > 38 39 S 0.57248373924705 0.68122650443831 0.39537319791469 32.065 > 39 40 S 0.32676186687571 0.57932809216832 0.26622844514955 32.065 > 40 41 S 0.92751626075295 0.68122650443831 0.35462680208531 32.065 > 41 42 S 0.92067190783168 0.82676186687571 0.23377155485045 32.065 > 42 43 S 0.67323813312429 0.42067190783168 0.26622844514955 32.065 > 43 44 S 0.81877349556169 0.42751626075295 0.14537319791469 32.065 > 44 45 S 0.18122650443831 0.57248373924705 0.14537319791469 32.065 > 45 46 S 0.57065195408419 0.82353418945039 0.18342981556964 32.065 > 46 47 S 0.07932809216832 0.17323813312429 0.23377155485045 32.065 > 47 48 S 0.81877349556169 0.07248373924705 0.10462680208531 32.065 > 48 49 S 0.42934804591581 0.17646581054961 0.18342981556964 32.065 > 49 50 S 0.42934804591581 0.32353418945039 0.06657018443036 32.065 > 50 51 S 0.18122650443831 0.92751626075295 0.10462680208531 32.065 > 51 52 S 0.82676186687571 0.42067190783168 0.48377155485045 32.065 > 52 53 S 0.17323813312429 0.57932809216832 0.48377155485045 32.065 > 53 54 S 0.57065195408419 0.67646581054961 0.06657018443036 32.065 > 54 55 S 0.07932809216832 0.32676186687571 0.01622844514955 32.065 > 55 56 S 0.92067190783168 0.67323813312429 0.01622844514955 32.065 > 56 57 S 0.32353418945039 0.57065195408419 0.93342981556964 32.065 > 33 58 S 0.92751626075295 0.81877349556169 0.89537319791469 32.065 > 34 59 S 0.67646581054961 0.42934804591581 0.93342981556964 32.065 > 35 60 S 0.82353418945039 0.42934804591581 0.81657018443036 32.065 > 36 61 S 0.17646581054961 0.57065195408419 0.81657018443036 32.065 > 37 62 S 0.57248373924705 0.81877349556169 0.85462680208531 32.065 > 38 63 S 0.07248373924705 0.18122650443831 0.89537319791469 32.065 > 39 64 S 0.82676186687571 0.07932809216832 0.76622844514955 32.065 > 40 65 S 0.42751626075295 0.18122650443831 0.85462680208531 32.065 > 41 66 S 0.42067190783168 0.32676186687571 0.73377155485045 32.065 > 42 67 S 0.17323813312429 0.92067190783168 0.76622844514955 32.065 > 43 68 S 0.31877349556169 0.92751626075295 0.64537319791469 32.065 > 44 69 S 0.68122650443831 0.07248373924705 0.64537319791469 32.065 > 45 70 S 0.07065195408419 0.32353418945039 0.68342981556964 32.065 > 46 71 S 0.57932809216832 0.67323813312429 0.73377155485045 32.065 > 47 72 S 0.31877349556169 0.57248373924705 0.60462680208531 32.065 > 48 73 S 0.92934804591581 0.67646581054961 0.68342981556964 32.065 > 49 74 S 0.92934804591581 0.82353418945039 0.56657018443036 32.065 > 50 75 S 0.68122650443831 0.42751626075295 0.60462680208531 32.065 > 51 76 S 0.32676186687571 0.92067190783168 0.98377155485045 32.065 > 52 77 S 0.67323813312429 0.07932809216832 0.98377155485045 32.065 > 53 78 S 0.07065195408419 0.17646581054961 0.56657018443036 32.065 > 54 79 S 0.57932809216832 0.82676186687571 0.51622844514955 32.065 > 55 80 S 0.42067190783168 0.17323813312429 0.51622844514955 32.065 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.7906555 0.0000000 0.0000000 0.0000000 8.7906555 0.0000000 0.0000000 0.0000000 8.7948436 -------------------------- Born effective charges -------------------------- 1 Dy 3.6876862 -0.2815925 -0.0262268 -0.2857113 3.9921125 -0.0617270 -0.1058133 0.0029252 3.7324681 2 Dy 3.9323051 -0.2630867 0.0000000 0.0943259 3.6422811 0.0000000 0.0000000 0.0000000 4.2021888 3 Dy 4.1635283 -0.0000000 -0.6792790 -0.0000000 4.2549403 0.0000000 -0.4831874 0.0000000 3.9950031 4 Dy 3.6876862 0.2815925 -0.0262268 0.2857113 3.9921125 0.0617270 -0.1058133 -0.0029252 3.7324681 5 Dy 3.9323051 0.2630867 0.0000000 -0.0943259 3.6422811 0.0000000 0.0000000 0.0000000 4.2021888 6 Dy 4.1635283 -0.0000000 0.6792790 -0.0000000 4.2549403 0.0000000 0.4831874 0.0000000 3.9950031 7 Dy 3.6876862 0.2815925 0.0262268 0.2857113 3.9921125 -0.0617270 0.1058133 0.0029252 3.7324681 8 Dy 3.9921125 -0.2857113 0.0617270 -0.2815925 3.6876862 0.0262268 -0.0029252 0.1058133 3.7324681 9 Dy 4.2549403 -0.0000000 0.0000000 -0.0000000 4.1635283 -0.6792790 0.0000000 -0.4831874 3.9950031 10 Dy 3.6422811 0.0943259 0.0000000 -0.2630867 3.9323051 0.0000000 0.0000000 0.0000000 4.2021888 11 Dy 4.2549403 -0.0000000 0.0000000 -0.0000000 4.1635283 0.6792790 0.0000000 0.4831874 3.9950031 12 Dy 3.9921125 -0.2857113 -0.0617270 -0.2815925 3.6876862 -0.0262268 0.0029252 -0.1058133 3.7324681 13 Dy 3.6422811 -0.0943259 0.0000000 0.2630867 3.9323051 0.0000000 0.0000000 0.0000000 4.2021888 14 Dy 3.9921125 0.2857113 0.0617270 0.2815925 3.6876862 -0.0262268 -0.0029252 -0.1058133 3.7324681 15 Dy 3.6876862 -0.2815925 0.0262268 -0.2857113 3.9921125 0.0617270 0.1058133 -0.0029252 3.7324681 16 Dy 3.9921125 0.2857113 -0.0617270 0.2815925 3.6876862 0.0262268 0.0029252 0.1058133 3.7324681 17 S -2.7269774 -0.2343760 0.1957266 -0.1842657 -2.5713263 0.1519264 0.1313095 0.2592322 -2.6725915 18 S -2.8273574 0.4109942 0.2260487 0.2235020 -2.7224005 0.2100623 0.4122134 0.2748317 -2.1163459 19 S -2.7269774 -0.2343760 -0.1957266 -0.1842657 -2.5713263 -0.1519264 -0.1313095 -0.2592322 -2.6725915 20 S -2.7269774 0.2343760 -0.1957266 0.1842657 -2.5713263 0.1519264 -0.1313095 0.2592322 -2.6725915 21 S -2.7269774 0.2343760 0.1957266 0.1842657 -2.5713263 -0.1519264 0.1313095 -0.2592322 -2.6725915 22 S -2.8273574 -0.4109942 0.2260487 -0.2235020 -2.7224005 -0.2100623 0.4122134 -0.2748317 -2.1163459 23 S -2.8273574 0.4109942 -0.2260487 0.2235020 -2.7224005 -0.2100623 -0.4122134 -0.2748317 -2.1163459 24 S -1.6993429 0.0623215 0.4723749 0.1714162 -3.1289215 0.2718761 0.3935666 0.3998743 -3.0421267 25 S -2.8273574 -0.4109942 -0.2260487 -0.2235020 -2.7224005 0.2100623 -0.4122134 0.2748317 -2.1163459 26 S -3.1289215 -0.1714162 0.2718761 -0.0623215 -1.6993429 -0.4723749 0.3998743 -0.3935666 -3.0421267 27 S -1.6993429 0.0623215 -0.4723749 0.1714162 -3.1289215 -0.2718761 -0.3935666 -0.3998743 -3.0421267 28 S -2.7224005 0.2235020 0.2100623 0.4109942 -2.8273574 0.2260487 0.2748317 0.4122134 -2.1163459 29 S -2.7224005 0.2235020 -0.2100623 0.4109942 -2.8273574 -0.2260487 -0.2748317 -0.4122134 -2.1163459 30 S -2.5713263 -0.1842657 0.1519264 -0.2343760 -2.7269774 0.1957266 0.2592322 0.1313095 -2.6725915 31 S -3.1289215 -0.1714162 -0.2718761 -0.0623215 -1.6993429 0.4723749 -0.3998743 0.3935666 -3.0421267 32 S -2.7224005 -0.2235020 -0.2100623 -0.4109942 -2.8273574 0.2260487 -0.2748317 0.4122134 -2.1163459 33 S -2.5713263 -0.1842657 -0.1519264 -0.2343760 -2.7269774 -0.1957266 -0.2592322 -0.1313095 -2.6725915 34 S -2.5713263 0.1842657 0.1519264 0.2343760 -2.7269774 -0.1957266 0.2592322 -0.1313095 -2.6725915 35 S -2.7224005 -0.2235020 0.2100623 -0.4109942 -2.8273574 -0.2260487 0.2748317 -0.4122134 -2.1163459 36 S -1.6993429 -0.0623215 -0.4723749 -0.1714162 -3.1289215 0.2718761 -0.3935666 0.3998743 -3.0421267 37 S -1.6993429 -0.0623215 0.4723749 -0.1714162 -3.1289215 -0.2718761 0.3935666 -0.3998743 -3.0421267 38 S -2.5713263 0.1842657 -0.1519264 0.2343760 -2.7269774 0.1957266 -0.2592322 0.1313095 -2.6725915 39 S -3.1289215 0.1714162 0.2718761 0.0623215 -1.6993429 0.4723749 0.3998743 0.3935666 -3.0421267 40 S -3.1289215 0.1714162 -0.2718761 0.0623215 -1.6993429 -0.4723749 -0.3998743 -0.3935666 -3.0421267 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] 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: 0.44, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 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 1.714 ( -0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.799 ( -0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.991 ( -0.000 -0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 -0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( -0.000 -0.000 0.000) 0.000 2.528 ( -0.000 0.000 0.000) 0.000 2.625 ( -0.000 0.000 0.000) 0.000 2.625 ( 0.000 -0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.676 ( -0.000 -0.000 0.000) 0.000 2.953 ( -0.000 -0.000 0.000) 0.000 2.953 ( 0.000 -0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.371 ( -0.000 0.000 0.000) 0.000 3.395 ( -0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 -0.000 0.000) 0.000 3.868 ( 0.000 -0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 -0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 -0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 5.214 ( -0.000 -0.000 0.000) 0.000 5.367 ( -0.000 0.000 0.000) 0.000 5.548 ( -0.000 0.000 0.000) 0.000 5.603 ( -0.000 -0.000 0.000) 0.000 5.603 ( -0.000 -0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 5.848 ( 0.000 0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.212 ( 0.000 0.000 0.000) 0.000 6.230 ( 0.000 0.000 0.000) 0.000 6.230 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 -0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 -0.000 0.000) 0.000 6.517 ( 0.000 -0.000 0.000) 0.000 6.697 ( 0.000 0.000 0.000) 0.000 6.789 ( 0.000 0.000 0.000) 0.000 6.791 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 6.860 ( 0.000 -0.000 0.000) 0.000 6.860 ( 0.000 0.000 0.000) 0.000 6.891 ( -0.000 -0.000 0.000) 0.000 7.131 ( 0.000 -0.000 0.000) 0.000 7.150 ( 0.000 0.000 0.000) 0.000 7.264 ( 0.000 0.000 0.000) 0.000 7.264 ( 0.000 -0.000 0.000) 0.000 7.266 ( -0.000 -0.000 0.000) 0.000 7.303 ( 0.000 -0.000 0.000) 0.000 7.303 ( 0.000 0.000 0.000) 0.000 7.322 ( -0.000 -0.000 0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 7.588 ( 0.000 0.000 0.000) 0.000 7.638 ( 0.000 0.000 0.000) 0.000 7.657 ( 0.000 -0.000 0.000) 0.000 7.657 ( 0.000 -0.000 0.000) 0.000 7.722 ( 0.000 0.000 0.000) 0.000 7.950 ( 0.000 0.000 0.000) 0.000 7.950 ( 0.000 0.000 0.000) 0.000 8.122 ( 0.000 0.000 0.000) 0.000 8.236 ( 0.000 -0.000 0.000) 0.000 8.300 ( 0.000 0.000 0.000) 0.000 8.350 ( 0.000 0.000 0.000) 0.000 8.350 ( 0.000 0.000 0.000) 0.000 8.482 ( 0.000 -0.000 0.000) 0.000 8.534 ( 0.000 0.000 0.000) 0.000 8.612 ( 0.000 0.000 0.000) 0.000 8.708 ( 0.000 0.000 0.000) 0.000 8.926 ( 0.000 0.000 0.000) 0.000 9.116 ( 0.000 -0.000 0.000) 0.000 9.121 ( -0.000 0.000 0.000) 0.000 9.121 ( 0.000 0.000 0.000) 0.000 9.128 ( -0.000 -0.000 0.000) 0.000 9.164 ( 0.000 0.000 0.000) 0.000 9.237 ( 0.000 0.000 0.000) 0.000 9.245 ( -0.000 -0.000 0.000) 0.000 9.245 ( 0.000 0.000 0.000) 0.000 9.365 ( -0.000 -0.000 0.000) 0.000 9.392 ( 0.000 0.000 0.000) 0.000 9.466 ( 0.000 0.000 0.000) 0.000 9.466 ( 0.000 0.000 0.000) 0.000 9.483 ( 0.000 0.000 0.000) 0.000 9.840 ( -0.000 -0.000 0.000) 0.000 9.871 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -0.000 -0.000 -0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.938 ( -0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.140 ( -0.000 -0.000 -0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 -0.000 -0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.531 ( -0.000 -0.000 -0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.877 ( -0.000 0.000 0.000) 0.000 2.877 ( 0.000 -0.000 -0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 -0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.110 ( -0.000 0.000 0.000) 0.000 3.144 ( 0.000 -0.000 -0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.520 ( -0.000 0.000 0.000) 0.000 3.590 ( 0.000 -0.000 -0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.651 ( -0.000 0.000 0.000) 0.000 3.756 ( 0.000 -0.000 -0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 3.890 ( -0.000 0.000 0.000) 0.000 4.050 ( 0.000 -0.000 -0.000) 0.000 4.076 ( -0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.169 ( -0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 4.841 ( 0.000 0.000 0.000) 0.000 5.310 ( -0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.444 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.636 ( 0.000 0.000 0.000) 0.000 5.676 ( 0.000 0.000 -0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.738 ( -0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.034 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 6.250 ( 0.000 0.000 0.000) 0.000 6.283 ( 0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 -0.000) 0.000 6.351 ( -0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 6.646 ( -0.000 0.000 0.000) 0.000 6.712 ( 0.000 0.000 0.000) 0.000 6.880 ( 0.000 -0.000 -0.000) 0.000 6.884 ( -0.000 0.000 0.000) 0.000 6.943 ( 0.000 0.000 0.000) 0.000 6.997 ( 0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 0.000) 0.000 7.146 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 0.000 0.000) 0.000 7.339 ( 0.000 -0.000 -0.000) 0.000 7.349 ( 0.000 0.000 0.000) 0.000 7.391 ( 0.000 0.000 -0.000) 0.000 7.444 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 7.650 ( 0.000 0.000 0.000) 0.000 7.788 ( -0.000 -0.000 -0.000) 0.000 7.793 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 8.043 ( 0.000 0.000 0.000) 0.000 8.093 ( 0.000 0.000 0.000) 0.000 8.212 ( 0.000 0.000 0.000) 0.000 8.332 ( 0.000 0.000 0.000) 0.000 8.388 ( 0.000 0.000 0.000) 0.000 8.447 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 -0.000 -0.000) 0.000 8.478 ( -0.000 -0.000 -0.000) 0.000 8.576 ( 0.000 0.000 0.000) 0.000 8.580 ( -0.000 -0.000 -0.000) 0.000 8.646 ( 0.000 0.000 0.000) 0.000 8.807 ( 0.000 0.000 0.000) 0.000 8.858 ( 0.000 -0.000 -0.000) 0.000 8.902 ( 0.000 0.000 0.000) 0.000 8.919 ( 0.000 0.000 0.000) 0.000 8.969 ( -0.000 0.000 0.000) 0.000 9.070 ( 0.000 0.000 0.000) 0.000 9.173 ( 0.000 0.000 0.000) 0.000 9.219 ( 0.000 0.000 0.000) 0.000 9.232 ( -0.000 -0.000 -0.000) 0.000 9.281 ( 0.000 0.000 0.000) 0.000 9.387 ( 0.000 0.000 0.000) 0.000 9.480 ( 0.000 0.000 0.000) 0.000 9.550 ( 0.000 0.000 0.000) 0.000 9.583 ( 0.000 0.000 0.000) 0.000 9.697 ( 0.000 0.000 0.000) 0.000 9.697 ( -0.000 -0.000 -0.000) 0.000 9.727 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 16.532 16.532 0.000) 23.380 0.723 ( 16.611 16.611 0.000) 23.492 1.157 ( 25.606 25.606 0.000) 36.213 1.590 ( -1.450 -1.450 0.000) 2.051 1.731 ( -0.436 -0.436 0.000) 0.616 1.775 ( 2.657 2.657 0.000) 3.757 1.890 ( 2.184 2.184 0.000) 3.088 1.987 ( 0.784 0.784 0.000) 1.108 2.033 ( -2.325 -2.325 0.000) 3.288 2.081 ( -3.707 -3.707 0.000) 5.242 2.114 ( -0.620 -0.620 0.000) 0.877 2.177 ( -0.545 -0.545 0.000) 0.771 2.204 ( -1.942 -1.942 0.000) 2.746 2.207 ( 6.306 6.306 0.000) 8.918 2.341 ( -0.244 -0.244 0.000) 0.345 2.381 ( -1.429 -1.429 0.000) 2.022 2.412 ( 1.305 1.305 0.000) 1.845 2.466 ( -0.726 -0.726 0.000) 1.027 2.516 ( 0.451 0.451 0.000) 0.638 2.534 ( -0.127 -0.127 0.000) 0.180 2.649 ( 0.854 0.854 0.000) 1.208 2.704 ( 2.122 2.122 0.000) 3.001 2.717 ( 2.589 2.589 0.000) 3.661 2.790 ( 4.446 4.446 0.000) 6.288 2.898 ( 6.484 6.484 0.000) 9.170 2.940 ( 0.020 0.020 0.000) 0.028 3.006 ( -0.034 -0.034 0.000) 0.048 3.009 ( 1.842 1.842 0.000) 2.605 3.053 ( 3.583 3.583 0.000) 5.067 3.090 ( -1.637 -1.637 0.000) 2.315 3.208 ( 2.047 2.047 0.000) 2.895 3.308 ( -0.684 -0.684 0.000) 0.968 3.332 ( -0.833 -0.833 0.000) 1.179 3.392 ( 3.936 3.936 0.000) 5.566 3.425 ( -1.857 -1.857 0.000) 2.626 3.494 ( -1.860 -1.860 0.000) 2.631 3.554 ( 0.738 0.738 0.000) 1.043 3.584 ( -0.721 -0.721 0.000) 1.019 3.602 ( -1.984 -1.984 0.000) 2.805 3.748 ( 2.740 2.740 0.000) 3.875 3.770 ( 0.231 0.231 0.000) 0.327 3.836 ( -2.682 -2.682 0.000) 3.792 3.838 ( -0.410 -0.410 0.000) 0.580 3.924 ( 1.211 1.211 0.000) 1.712 3.973 ( 0.063 0.063 0.000) 0.089 3.997 ( -0.088 -0.088 0.000) 0.125 4.054 ( -1.082 -1.082 0.000) 1.530 4.302 ( -1.915 -1.915 0.000) 2.708 4.670 ( -0.127 -0.127 0.000) 0.180 4.744 ( -1.065 -1.065 0.000) 1.506 4.837 ( 0.261 0.261 0.000) 0.369 4.881 ( 0.344 0.344 0.000) 0.487 5.225 ( 0.102 0.102 0.000) 0.145 5.308 ( -2.645 -2.645 0.000) 3.741 5.513 ( -1.910 -1.910 0.000) 2.701 5.525 ( -4.329 -4.329 0.000) 6.122 5.678 ( -0.189 -0.189 0.000) 0.268 5.679 ( 0.797 0.797 0.000) 1.127 5.744 ( -1.080 -1.080 0.000) 1.527 5.868 ( -2.002 -2.002 0.000) 2.832 5.876 ( 0.438 0.438 0.000) 0.620 5.880 ( -0.839 -0.839 0.000) 1.187 6.030 ( -4.242 -4.242 0.000) 5.998 6.073 ( -1.747 -1.747 0.000) 2.470 6.087 ( -2.119 -2.119 0.000) 2.996 6.181 ( -2.939 -2.939 0.000) 4.157 6.219 ( 0.384 0.384 0.000) 0.542 6.222 ( -1.408 -1.408 0.000) 1.991 6.288 ( -0.169 -0.169 0.000) 0.239 6.472 ( -4.001 -4.001 0.000) 5.659 6.558 ( -5.203 -5.203 0.000) 7.358 6.580 ( -5.846 -5.846 0.000) 8.268 6.646 ( -5.299 -5.299 0.000) 7.493 6.692 ( -6.186 -6.186 0.000) 8.749 6.770 ( -4.529 -4.529 0.000) 6.405 6.774 ( -0.876 -0.876 0.000) 1.239 6.919 ( 5.012 5.012 0.000) 7.088 6.927 ( -0.722 -0.722 0.000) 1.020 7.025 ( -3.250 -3.250 0.000) 4.596 7.102 ( -1.852 -1.852 0.000) 2.619 7.152 ( -2.520 -2.520 0.000) 3.564 7.199 ( -0.066 -0.066 0.000) 0.093 7.313 ( 1.897 1.897 0.000) 2.683 7.345 ( 0.128 0.128 0.000) 0.181 7.357 ( 1.936 1.936 0.000) 2.738 7.406 ( 1.417 1.417 0.000) 2.004 7.538 ( 4.280 4.280 0.000) 6.053 7.667 ( 1.608 1.608 0.000) 2.274 7.697 ( 3.374 3.374 0.000) 4.772 7.812 ( 4.967 4.967 0.000) 7.025 7.814 ( 2.603 2.603 0.000) 3.682 7.871 ( 8.509 8.509 0.000) 12.034 7.991 ( 3.369 3.369 0.000) 4.764 8.030 ( 4.395 4.395 0.000) 6.216 8.187 ( 2.089 2.089 0.000) 2.954 8.258 ( 5.528 5.528 0.000) 7.818 8.277 ( 0.599 0.599 0.000) 0.847 8.359 ( 2.562 2.562 0.000) 3.623 8.364 ( 0.696 0.696 0.000) 0.985 8.528 ( -0.443 -0.443 0.000) 0.626 8.543 ( 1.570 1.570 0.000) 2.220 8.612 ( -1.778 -1.778 0.000) 2.515 8.664 ( 2.598 2.598 0.000) 3.674 8.785 ( 2.223 2.223 0.000) 3.143 8.883 ( -2.552 -2.552 0.000) 3.609 8.980 ( -2.959 -2.959 0.000) 4.184 9.021 ( -3.608 -3.608 0.000) 5.103 9.084 ( -3.432 -3.432 0.000) 4.854 9.092 ( -2.354 -2.354 0.000) 3.329 9.190 ( -1.351 -1.351 0.000) 1.910 9.245 ( 0.092 0.092 0.000) 0.131 9.281 ( -2.678 -2.678 0.000) 3.787 9.307 ( 1.233 1.233 0.000) 1.744 9.363 ( -1.621 -1.621 0.000) 2.293 9.432 ( 0.836 0.836 0.000) 1.182 9.481 ( 1.383 1.383 0.000) 1.956 9.542 ( 1.727 1.727 0.000) 2.442 9.572 ( 0.204 0.204 0.000) 0.288 9.806 ( -1.537 -1.537 0.000) 2.174 9.818 ( -2.264 -2.264 0.000) 3.202 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -12.079 12.478 -7.408) 18.881 1.180 ( -15.176 7.800 -7.802) 18.762 1.491 ( 0.240 4.717 3.737) 6.023 1.622 ( -4.112 5.522 6.854) 9.715 1.717 ( -0.116 1.450 1.113) 1.832 1.814 ( 2.325 -0.442 1.530) 2.818 1.896 ( -0.291 1.253 4.440) 4.623 1.944 ( -2.054 2.883 -4.534) 5.752 2.020 ( 2.002 0.183 -0.404) 2.050 2.046 ( 0.534 0.101 -5.083) 5.112 2.084 ( -2.274 2.453 -1.575) 3.697 2.188 ( 0.974 1.009 -4.170) 4.399 2.238 ( -1.703 0.407 -1.685) 2.430 2.301 ( -2.218 -2.143 0.268) 3.095 2.357 ( 0.488 0.375 0.074) 0.620 2.401 ( -0.608 1.748 -0.339) 1.882 2.428 ( -1.491 4.219 -1.130) 4.616 2.509 ( -3.981 -4.019 -0.884) 5.726 2.541 ( -5.107 -0.066 -0.957) 5.196 2.601 ( -2.451 -0.367 -3.608) 4.377 2.706 ( -3.743 -0.478 1.031) 3.912 2.723 ( -0.668 2.203 -0.348) 2.328 2.784 ( -1.289 0.524 2.248) 2.644 2.863 ( -3.628 0.505 0.450) 3.691 2.915 ( -1.905 2.842 2.359) 4.156 2.963 ( -0.994 3.580 0.483) 3.747 3.004 ( -1.765 3.557 2.022) 4.456 3.032 ( 0.234 -1.060 1.396) 1.769 3.082 ( -2.079 2.277 2.441) 3.932 3.118 ( -0.539 -0.607 0.630) 1.027 3.173 ( -2.626 3.414 4.765) 6.423 3.247 ( -1.300 -0.268 3.147) 3.416 3.305 ( 0.120 1.615 -0.303) 1.648 3.344 ( 1.920 1.492 1.251) 2.735 3.373 ( -0.392 -0.778 3.514) 3.621 3.476 ( -1.116 1.384 -0.171) 1.786 3.528 ( 1.306 0.362 -0.550) 1.463 3.609 ( 1.034 0.400 -0.178) 1.123 3.658 ( 3.019 0.973 0.502) 3.211 3.711 ( -1.804 0.206 -1.681) 2.475 3.766 ( 2.408 0.545 -0.322) 2.490 3.811 ( 0.910 0.706 -1.059) 1.564 3.877 ( 0.983 1.194 -3.428) 3.761 3.956 ( 3.021 0.691 -1.513) 3.449 3.999 ( -1.047 -2.567 0.390) 2.800 4.035 ( 0.014 -2.000 -2.445) 3.158 4.068 ( -2.585 -1.795 -2.798) 4.211 4.221 ( 2.815 -0.941 2.907) 4.154 4.656 ( 0.367 -0.470 0.146) 0.614 4.704 ( 0.505 -1.292 1.179) 1.820 4.848 ( 0.761 3.094 0.135) 3.189 4.880 ( 0.124 2.443 -1.054) 2.664 5.237 ( -1.282 -1.939 0.036) 2.325 5.296 ( -1.649 -6.945 0.947) 7.201 5.400 ( 5.849 -2.672 0.499) 6.449 5.491 ( 1.804 -6.396 -0.769) 6.690 5.657 ( 0.667 -0.735 0.652) 1.187 5.675 ( -0.322 0.057 2.041) 2.067 5.721 ( 1.889 0.252 -1.096) 2.199 5.809 ( 1.714 -1.515 0.466) 2.335 5.828 ( 3.959 1.863 -0.681) 4.428 5.875 ( 2.224 1.089 -0.170) 2.482 5.948 ( 1.996 -1.265 -2.169) 3.208 6.017 ( -0.474 0.173 -0.309) 0.592 6.071 ( 3.525 -3.199 -0.728) 4.816 6.142 ( -1.032 -3.279 0.415) 3.462 6.174 ( 0.137 -2.517 1.636) 3.005 6.249 ( -2.356 -2.084 1.320) 3.411 6.298 ( 4.014 -2.554 0.442) 4.778 6.347 ( 4.525 -6.111 0.153) 7.605 6.418 ( 4.768 -1.702 -0.473) 5.084 6.466 ( 6.912 -3.941 0.269) 7.961 6.547 ( 0.101 -4.607 1.131) 4.745 6.622 ( 1.140 -6.306 -0.139) 6.410 6.681 ( 4.217 -3.429 -0.171) 5.438 6.800 ( -0.122 -4.753 0.126) 4.756 6.896 ( 3.133 -1.942 0.281) 3.697 6.926 ( 1.650 -3.789 0.089) 4.134 6.988 ( -1.122 3.672 -1.599) 4.159 7.112 ( 1.029 -1.633 -0.391) 1.970 7.163 ( -1.600 2.107 -0.385) 2.674 7.222 ( -2.274 0.902 -1.497) 2.868 7.295 ( 0.053 1.910 3.823) 4.274 7.360 ( 0.541 1.698 -1.571) 2.376 7.379 ( -2.114 1.036 0.434) 2.393 7.419 ( -2.348 0.461 0.783) 2.517 7.585 ( 1.506 5.948 1.036) 6.223 7.682 ( -1.195 2.580 -3.393) 4.427 7.821 ( -3.353 4.565 0.481) 5.685 7.878 ( -1.208 1.413 -1.740) 2.547 7.897 ( -4.196 4.122 1.069) 5.978 8.009 ( -5.859 6.805 -0.575) 8.999 8.099 ( -5.466 2.992 1.654) 6.447 8.106 ( -1.263 4.840 0.968) 5.095 8.236 ( 0.711 4.709 1.388) 4.960 8.269 ( -6.477 2.557 -1.974) 7.238 8.377 ( -3.190 1.176 -0.125) 3.402 8.435 ( -0.994 1.368 -1.860) 2.514 8.448 ( -3.157 2.685 -2.297) 4.738 8.488 ( 0.318 -1.498 2.077) 2.580 8.540 ( 1.271 1.995 -1.061) 2.592 8.597 ( 0.421 1.328 0.206) 1.409 8.737 ( -1.762 -1.644 -0.016) 2.409 8.791 ( 2.718 0.436 -0.046) 2.754 8.853 ( -0.201 -0.881 -0.448) 1.009 8.909 ( 3.081 -2.414 0.714) 3.979 8.948 ( 5.183 -2.858 -0.930) 5.992 9.001 ( 3.705 -2.585 -1.236) 4.683 9.060 ( 1.168 -3.020 -0.037) 3.238 9.144 ( -0.185 0.339 0.767) 0.859 9.200 ( 1.132 0.446 0.983) 1.564 9.246 ( 1.279 -2.539 -0.219) 2.851 9.299 ( 2.640 -1.170 0.432) 2.920 9.351 ( 0.034 -3.355 0.581) 3.406 9.455 ( -2.188 0.003 -0.011) 2.188 9.516 ( -1.244 -0.476 2.321) 2.676 9.560 ( -2.860 1.681 -1.475) 3.631 9.622 ( -3.715 1.089 -0.084) 3.872 9.750 ( 3.642 -1.159 0.007) 3.822 9.771 ( 2.867 -1.910 0.034) 3.445 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 12.414 12.414 0.000) 17.557 1.324 ( 13.906 13.906 0.000) 19.666 1.614 ( 1.964 1.964 0.000) 2.777 1.701 ( 1.174 1.174 0.000) 1.661 1.805 ( 3.665 3.665 0.000) 5.183 1.883 ( -0.151 -0.151 0.000) 0.213 1.916 ( -2.846 -2.846 0.000) 4.024 1.926 ( -3.246 -3.246 0.000) 4.590 1.986 ( 0.413 0.413 0.000) 0.584 2.062 ( -0.451 -0.451 0.000) 0.638 2.159 ( 0.997 0.997 0.000) 1.410 2.215 ( -5.123 -5.123 0.000) 7.244 2.226 ( 4.848 4.848 0.000) 6.856 2.248 ( 8.654 8.654 0.000) 12.238 2.326 ( -2.369 -2.369 0.000) 3.350 2.397 ( 3.306 3.306 0.000) 4.675 2.422 ( -2.335 -2.335 0.000) 3.302 2.485 ( -1.256 -1.256 0.000) 1.777 2.561 ( 3.561 3.561 0.000) 5.036 2.595 ( 7.192 7.192 0.000) 10.171 2.741 ( 3.255 3.255 0.000) 4.603 2.782 ( 1.253 1.253 0.000) 1.772 2.809 ( 2.096 2.096 0.000) 2.965 2.907 ( 0.411 0.411 0.000) 0.581 2.939 ( -2.049 -2.049 0.000) 2.897 3.000 ( -1.269 -1.269 0.000) 1.795 3.027 ( -0.288 -0.288 0.000) 0.408 3.071 ( 2.336 2.336 0.000) 3.304 3.161 ( 2.797 2.797 0.000) 3.956 3.163 ( 3.424 3.424 0.000) 4.843 3.221 ( -5.234 -5.234 0.000) 7.402 3.255 ( 1.507 1.507 0.000) 2.131 3.310 ( 1.117 1.117 0.000) 1.579 3.438 ( -4.879 -4.879 0.000) 6.900 3.461 ( 5.259 5.259 0.000) 7.437 3.527 ( 2.925 2.925 0.000) 4.136 3.573 ( 1.864 1.864 0.000) 2.637 3.614 ( 3.621 3.621 0.000) 5.121 3.684 ( 2.764 2.764 0.000) 3.910 3.692 ( -3.641 -3.641 0.000) 5.149 3.791 ( 2.522 2.522 0.000) 3.567 3.834 ( 0.594 0.594 0.000) 0.841 3.837 ( 0.210 0.210 0.000) 0.297 3.906 ( -2.667 -2.667 0.000) 3.771 3.949 ( -1.191 -1.191 0.000) 1.684 3.975 ( -0.436 -0.436 0.000) 0.617 3.986 ( -1.974 -1.974 0.000) 2.791 4.222 ( -2.279 -2.279 0.000) 3.223 4.643 ( -0.538 -0.538 0.000) 0.760 4.693 ( -1.276 -1.276 0.000) 1.805 4.902 ( 2.509 2.509 0.000) 3.548 4.919 ( 1.430 1.430 0.000) 2.023 5.189 ( -2.465 -2.465 0.000) 3.486 5.206 ( -0.969 -0.969 0.000) 1.371 5.306 ( -5.336 -5.336 0.000) 7.546 5.374 ( -4.892 -4.892 0.000) 6.918 5.624 ( -2.495 -2.495 0.000) 3.528 5.677 ( -2.664 -2.664 0.000) 3.767 5.712 ( 0.653 0.653 0.000) 0.923 5.751 ( -2.132 -2.132 0.000) 3.016 5.845 ( -0.876 -0.876 0.000) 1.239 5.880 ( 0.564 0.564 0.000) 0.798 5.910 ( -1.481 -1.481 0.000) 2.095 5.930 ( -3.035 -3.035 0.000) 4.292 6.081 ( -1.444 -1.444 0.000) 2.043 6.085 ( 0.824 0.824 0.000) 1.165 6.168 ( -1.403 -1.403 0.000) 1.984 6.222 ( -4.476 -4.476 0.000) 6.330 6.237 ( -1.838 -1.838 0.000) 2.599 6.271 ( -1.599 -1.599 0.000) 2.261 6.331 ( -5.238 -5.238 0.000) 7.407 6.348 ( -4.628 -4.628 0.000) 6.545 6.492 ( -1.920 -1.920 0.000) 2.716 6.574 ( 0.132 0.132 0.000) 0.187 6.618 ( -1.660 -1.660 0.000) 2.348 6.737 ( -0.618 -0.618 0.000) 0.874 6.842 ( -2.712 -2.712 0.000) 3.836 6.886 ( -2.525 -2.525 0.000) 3.571 7.000 ( -1.917 -1.917 0.000) 2.711 7.070 ( -1.551 -1.551 0.000) 2.193 7.197 ( 5.577 5.577 0.000) 7.887 7.246 ( 1.434 1.434 0.000) 2.028 7.344 ( 0.482 0.482 0.000) 0.682 7.385 ( -0.001 -0.001 0.000) 0.001 7.390 ( 1.639 1.639 0.000) 2.318 7.445 ( 0.455 0.455 0.000) 0.644 7.643 ( -1.932 -1.932 0.000) 2.732 7.685 ( 1.342 1.342 0.000) 1.899 7.880 ( 3.763 3.763 0.000) 5.321 7.956 ( 6.088 6.088 0.000) 8.609 7.964 ( 2.305 2.305 0.000) 3.260 8.198 ( 6.432 6.432 0.000) 9.096 8.200 ( 4.057 4.057 0.000) 5.737 8.259 ( 3.603 3.603 0.000) 5.095 8.269 ( 5.954 5.954 0.000) 8.420 8.368 ( -0.817 -0.817 0.000) 1.156 8.403 ( 2.732 2.732 0.000) 3.863 8.420 ( 1.445 1.445 0.000) 2.044 8.485 ( 3.807 3.807 0.000) 5.384 8.510 ( 0.939 0.939 0.000) 1.328 8.590 ( 0.588 0.588 0.000) 0.832 8.602 ( 1.924 1.924 0.000) 2.722 8.673 ( -2.927 -2.927 0.000) 4.139 8.792 ( -1.450 -1.450 0.000) 2.050 8.809 ( -1.467 -1.467 0.000) 2.075 8.872 ( -2.706 -2.706 0.000) 3.827 8.874 ( -3.477 -3.477 0.000) 4.917 8.951 ( -4.558 -4.558 0.000) 6.446 8.974 ( -0.367 -0.367 0.000) 0.519 9.167 ( -1.950 -1.950 0.000) 2.757 9.169 ( 0.589 0.589 0.000) 0.833 9.185 ( -3.011 -3.011 0.000) 4.258 9.288 ( -2.002 -2.002 0.000) 2.832 9.295 ( -1.405 -1.405 0.000) 1.987 9.470 ( 0.814 0.814 0.000) 1.151 9.529 ( -0.971 -0.971 0.000) 1.373 9.579 ( 2.830 2.830 0.000) 4.002 9.643 ( 1.583 1.583 0.000) 2.238 9.728 ( -1.681 -1.681 0.000) 2.378 9.736 ( -1.535 -1.535 0.000) 2.171 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -2.787 -2.787 0.000) 3.941 1.673 ( 2.787 2.787 0.000) 3.941 1.719 ( -1.864 -1.864 0.000) 2.636 1.719 ( 1.864 1.864 0.000) 2.636 1.839 ( -1.639 -1.639 0.000) 2.319 1.839 ( 1.639 1.639 0.000) 2.319 1.891 ( -4.441 -4.441 0.000) 6.280 1.891 ( 4.441 4.441 0.000) 6.280 1.927 ( -0.737 -0.737 0.000) 1.042 1.927 ( 0.737 0.737 0.000) 1.042 2.127 ( -2.256 -2.256 0.000) 3.191 2.127 ( 2.256 2.256 0.000) 3.191 2.247 ( -1.008 -1.008 0.000) 1.425 2.247 ( 1.008 1.008 0.000) 1.425 2.407 ( -1.387 -1.387 0.000) 1.961 2.407 ( 1.387 1.387 0.000) 1.961 2.577 ( -4.167 -4.167 0.000) 5.893 2.577 ( 4.167 4.167 0.000) 5.893 2.684 ( -7.400 -7.400 0.000) 10.465 2.684 ( 7.400 7.400 0.000) 10.465 2.792 ( -0.849 -0.849 0.000) 1.201 2.792 ( 0.849 0.849 0.000) 1.201 2.875 ( -0.852 -0.852 0.000) 1.204 2.875 ( 0.852 0.852 0.000) 1.204 2.969 ( -1.561 -1.561 0.000) 2.208 2.969 ( 1.561 1.561 0.000) 2.208 3.008 ( -2.633 -2.633 0.000) 3.723 3.008 ( 2.633 2.633 0.000) 3.723 3.160 ( -1.678 -1.678 0.000) 2.373 3.160 ( 1.678 1.678 0.000) 2.373 3.274 ( -2.333 -2.333 0.000) 3.300 3.274 ( 2.333 2.333 0.000) 3.300 3.439 ( -2.610 -2.610 0.000) 3.691 3.439 ( 2.610 2.610 0.000) 3.691 3.520 ( -5.312 -5.312 0.000) 7.512 3.520 ( 5.312 5.312 0.000) 7.512 3.646 ( -1.633 -1.633 0.000) 2.310 3.646 ( 1.633 1.633 0.000) 2.310 3.678 ( -1.786 -1.786 0.000) 2.526 3.678 ( 1.786 1.786 0.000) 2.526 3.807 ( -0.734 -0.734 0.000) 1.038 3.807 ( 0.734 0.734 0.000) 1.038 3.872 ( -1.870 -1.870 0.000) 2.644 3.872 ( 1.870 1.870 0.000) 2.644 3.950 ( -0.101 -0.101 0.000) 0.143 3.950 ( 0.101 0.101 0.000) 0.143 4.061 ( -5.863 -5.863 0.000) 8.292 4.061 ( 5.863 5.863 0.000) 8.292 4.650 ( -0.756 -0.756 0.000) 1.070 4.650 ( 0.756 0.756 0.000) 1.070 4.973 ( -0.265 -0.265 0.000) 0.375 4.973 ( 0.265 0.265 0.000) 0.375 5.173 ( -0.420 -0.420 0.000) 0.594 5.173 ( 0.420 0.420 0.000) 0.594 5.182 ( -2.953 -2.953 0.000) 4.176 5.182 ( 2.953 2.953 0.000) 4.176 5.570 ( -0.556 -0.556 0.000) 0.786 5.570 ( 0.556 0.556 0.000) 0.786 5.770 ( -2.060 -2.060 0.000) 2.913 5.770 ( 2.060 2.060 0.000) 2.913 5.776 ( -2.083 -2.083 0.000) 2.946 5.776 ( 2.083 2.083 0.000) 2.946 5.941 ( -1.543 -1.543 0.000) 2.183 5.941 ( 1.543 1.543 0.000) 2.183 6.076 ( -1.935 -1.935 0.000) 2.737 6.076 ( 1.935 1.935 0.000) 2.737 6.100 ( -0.075 -0.075 0.000) 0.107 6.100 ( 0.075 0.075 0.000) 0.107 6.203 ( -0.172 -0.172 0.000) 0.244 6.203 ( 0.172 0.172 0.000) 0.244 6.234 ( -0.427 -0.427 0.000) 0.605 6.234 ( 0.427 0.427 0.000) 0.605 6.526 ( -1.816 -1.816 0.000) 2.568 6.526 ( 1.816 1.816 0.000) 2.568 6.684 ( -2.476 -2.476 0.000) 3.502 6.684 ( 2.476 2.476 0.000) 3.502 6.784 ( -0.975 -0.975 0.000) 1.379 6.784 ( 0.975 0.975 0.000) 1.379 7.005 ( -1.575 -1.575 0.000) 2.227 7.005 ( 1.575 1.575 0.000) 2.227 7.282 ( -0.312 -0.312 0.000) 0.441 7.282 ( 0.312 0.312 0.000) 0.441 7.385 ( -0.552 -0.552 0.000) 0.781 7.385 ( 0.552 0.552 0.000) 0.781 7.463 ( -0.394 -0.394 0.000) 0.557 7.463 ( 0.394 0.394 0.000) 0.557 7.620 ( -2.895 -2.895 0.000) 4.095 7.620 ( 2.895 2.895 0.000) 4.095 7.987 ( -1.232 -1.232 0.000) 1.742 7.987 ( 1.232 1.232 0.000) 1.742 8.233 ( -5.797 -5.797 0.000) 8.198 8.233 ( 5.797 5.797 0.000) 8.198 8.302 ( -1.713 -1.713 0.000) 2.423 8.302 ( 1.713 1.713 0.000) 2.423 8.373 ( -0.332 -0.332 0.000) 0.469 8.373 ( 0.332 0.332 0.000) 0.469 8.471 ( -4.361 -4.361 0.000) 6.168 8.471 ( 4.361 4.361 0.000) 6.168 8.572 ( -1.102 -1.102 0.000) 1.559 8.572 ( 1.102 1.102 0.000) 1.559 8.650 ( -0.786 -0.786 0.000) 1.111 8.650 ( 0.786 0.786 0.000) 1.111 8.668 ( -4.676 -4.676 0.000) 6.612 8.668 ( 4.676 4.676 0.000) 6.612 8.780 ( -2.323 -2.323 0.000) 3.285 8.780 ( 2.323 2.323 0.000) 3.285 8.792 ( -0.328 -0.328 0.000) 0.464 8.792 ( 0.328 0.328 0.000) 0.464 9.040 ( -2.986 -2.986 0.000) 4.223 9.040 ( 2.986 2.986 0.000) 4.223 9.155 ( -1.435 -1.435 0.000) 2.030 9.155 ( 1.435 1.435 0.000) 2.030 9.254 ( -0.596 -0.596 0.000) 0.843 9.254 ( 0.596 0.596 0.000) 0.843 9.495 ( -0.632 -0.632 0.000) 0.894 9.495 ( 0.632 0.632 0.000) 0.894 9.659 ( -0.763 -0.763 0.000) 1.079 9.659 ( 0.763 0.763 0.000) 1.079 9.699 ( -0.279 -0.279 0.000) 0.394 9.699 ( 0.279 0.279 0.000) 0.394 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -21.115 -0.000 0.000) 21.115 0.501 ( -23.845 -0.000 0.000) 23.845 0.876 ( -40.886 -0.000 0.000) 40.886 1.620 ( 4.997 0.000 -0.000) 4.997 1.717 ( 1.183 0.000 -0.000) 1.183 1.771 ( -0.063 -0.000 0.000) 0.063 1.826 ( -3.359 -0.000 0.000) 3.359 1.990 ( 0.322 0.000 -0.000) 0.322 2.068 ( -9.648 -0.000 0.000) 9.648 2.074 ( 2.457 0.000 -0.000) 2.457 2.134 ( 1.540 0.000 -0.000) 1.540 2.153 ( 2.174 0.000 -0.000) 2.174 2.190 ( 0.745 0.000 -0.000) 0.745 2.227 ( 5.130 0.000 -0.000) 5.130 2.356 ( 3.020 0.000 -0.000) 3.020 2.379 ( 1.265 0.000 -0.000) 1.265 2.406 ( 4.302 0.000 -0.000) 4.302 2.433 ( 0.122 0.000 -0.000) 0.122 2.507 ( -4.146 -0.000 0.000) 4.146 2.569 ( -4.538 -0.000 0.000) 4.538 2.665 ( -1.846 -0.000 0.000) 1.846 2.693 ( -3.613 -0.000 0.000) 3.613 2.703 ( -4.245 -0.000 0.000) 4.245 2.747 ( -6.373 -0.000 0.000) 6.373 2.773 ( -7.325 -0.000 0.000) 7.325 2.946 ( 1.282 0.000 -0.000) 1.282 2.978 ( 2.119 0.000 -0.000) 2.119 2.988 ( -0.206 -0.000 0.000) 0.206 3.037 ( -4.486 -0.000 0.000) 4.486 3.139 ( -1.846 -0.000 0.000) 1.846 3.148 ( -0.579 -0.000 0.000) 0.579 3.294 ( 5.329 0.000 -0.000) 5.329 3.337 ( -3.882 -0.000 0.000) 3.882 3.387 ( -0.407 -0.000 0.000) 0.407 3.435 ( -2.252 -0.000 0.000) 2.252 3.520 ( 2.789 0.000 -0.000) 2.789 3.558 ( 4.268 0.000 -0.000) 4.268 3.582 ( 0.527 0.000 -0.000) 0.527 3.654 ( 0.544 0.000 -0.000) 0.544 3.674 ( -1.578 -0.000 0.000) 1.578 3.777 ( -1.711 -0.000 0.000) 1.711 3.841 ( 2.824 0.000 -0.000) 2.824 3.841 ( 3.044 0.000 -0.000) 3.044 3.922 ( -1.358 -0.000 0.000) 1.358 3.981 ( -2.290 -0.000 0.000) 2.290 4.009 ( -1.793 -0.000 0.000) 1.793 4.052 ( 2.040 0.000 -0.000) 2.040 4.322 ( 2.476 0.000 -0.000) 2.476 4.663 ( -0.151 -0.000 0.000) 0.151 4.771 ( -0.333 -0.000 0.000) 0.333 4.829 ( 1.743 0.000 -0.000) 1.743 4.859 ( 1.764 0.000 -0.000) 1.764 5.225 ( -1.062 -0.000 0.000) 1.062 5.393 ( -2.310 -0.000 0.000) 2.310 5.534 ( 1.304 0.000 -0.000) 1.304 5.565 ( 3.807 0.000 -0.000) 3.807 5.665 ( -0.979 -0.000 0.000) 0.979 5.675 ( 1.681 0.000 -0.000) 1.681 5.744 ( 1.175 0.000 -0.000) 1.175 5.864 ( -0.579 -0.000 0.000) 0.579 5.882 ( 0.696 0.000 -0.000) 0.696 5.918 ( 3.096 0.000 -0.000) 3.096 6.038 ( 8.440 0.000 -0.000) 8.440 6.044 ( 1.406 0.000 -0.000) 1.406 6.153 ( -1.654 -0.000 0.000) 1.654 6.195 ( 5.344 0.000 -0.000) 5.344 6.252 ( -0.022 -0.000 0.000) 0.022 6.278 ( -1.581 -0.000 0.000) 1.581 6.301 ( -0.024 -0.000 0.000) 0.024 6.500 ( 1.267 0.000 -0.000) 1.267 6.589 ( 9.455 0.000 -0.000) 9.455 6.673 ( 12.262 0.000 -0.000) 12.262 6.719 ( 4.055 0.000 -0.000) 4.055 6.761 ( 3.385 0.000 -0.000) 3.385 6.792 ( -0.063 -0.000 0.000) 0.063 6.823 ( -1.896 -0.000 0.000) 1.896 6.897 ( -1.437 -0.000 0.000) 1.437 6.912 ( 0.231 0.000 -0.000) 0.231 7.082 ( 3.572 0.000 -0.000) 3.572 7.101 ( 4.108 0.000 -0.000) 4.108 7.202 ( 1.482 0.000 -0.000) 1.482 7.205 ( 3.233 0.000 -0.000) 3.233 7.297 ( -2.149 -0.000 0.000) 2.149 7.299 ( -1.312 -0.000 0.000) 1.312 7.336 ( 0.079 0.000 -0.000) 0.079 7.416 ( -5.506 -0.000 0.000) 5.506 7.468 ( -0.268 -0.000 0.000) 0.268 7.611 ( 1.007 0.000 -0.000) 1.007 7.657 ( -5.850 -0.000 0.000) 5.850 7.758 ( -8.937 -0.000 0.000) 8.937 7.786 ( -4.012 -0.000 0.000) 4.012 7.797 ( -9.571 -0.000 0.000) 9.571 7.964 ( -3.295 -0.000 0.000) 3.295 7.992 ( -5.255 -0.000 0.000) 5.255 8.116 ( 3.376 0.000 -0.000) 3.376 8.198 ( -2.272 -0.000 0.000) 2.272 8.248 ( -2.394 -0.000 0.000) 2.394 8.311 ( -1.115 -0.000 0.000) 1.115 8.391 ( -2.445 -0.000 0.000) 2.445 8.501 ( -0.137 -0.000 0.000) 0.137 8.542 ( -1.104 -0.000 0.000) 1.104 8.611 ( 0.806 0.000 -0.000) 0.806 8.672 ( -2.753 -0.000 0.000) 2.753 8.757 ( -3.401 -0.000 0.000) 3.401 8.911 ( 1.353 0.000 -0.000) 1.353 8.989 ( 7.187 0.000 -0.000) 7.187 9.095 ( 2.163 0.000 -0.000) 2.163 9.096 ( 3.683 0.000 -0.000) 3.683 9.172 ( 1.832 0.000 -0.000) 1.832 9.180 ( 2.288 0.000 -0.000) 2.288 9.211 ( 2.293 0.000 -0.000) 2.293 9.281 ( 3.107 0.000 -0.000) 3.107 9.298 ( -4.332 -0.000 0.000) 4.332 9.413 ( -1.135 -0.000 0.000) 1.135 9.425 ( 0.031 0.000 -0.000) 0.031 9.469 ( -1.036 -0.000 0.000) 1.036 9.518 ( -2.546 -0.000 0.000) 2.546 9.593 ( -1.218 -0.000 0.000) 1.218 9.816 ( 2.269 0.000 -0.000) 2.269 9.847 ( 2.219 0.000 -0.000) 2.219 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 13.809 0.000 10.214) 17.176 1.095 ( 16.793 0.000 9.296) 19.194 1.446 ( -0.460 -0.000 -5.063) 5.084 1.547 ( 3.404 -0.000 -7.140) 7.910 1.703 ( 0.754 -0.000 -1.982) 2.121 1.811 ( -2.582 -0.000 -1.495) 2.983 1.878 ( 9.789 0.000 8.990) 13.291 1.919 ( -0.729 -0.000 -1.651) 1.805 2.020 ( -4.823 -0.000 -0.467) 4.845 2.034 ( 0.956 0.000 4.502) 4.603 2.064 ( -4.037 -0.000 -0.426) 4.059 2.153 ( 0.253 0.000 2.741) 2.752 2.272 ( 1.719 0.000 3.494) 3.894 2.321 ( 2.901 -0.000 -1.677) 3.351 2.337 ( -0.938 0.000 0.931) 1.322 2.365 ( 2.386 0.000 1.042) 2.603 2.389 ( 0.044 -0.000 -1.726) 1.727 2.517 ( 8.418 0.000 5.879) 10.268 2.594 ( 2.445 0.000 2.038) 3.183 2.636 ( 1.516 -0.000 -2.300) 2.755 2.681 ( 1.902 -0.000 -0.682) 2.020 2.715 ( 2.793 -0.000 -4.824) 5.574 2.807 ( 2.893 -0.000 -0.620) 2.959 2.823 ( 2.847 -0.000 -0.605) 2.910 2.882 ( 2.157 -0.000 -1.248) 2.492 2.917 ( 5.884 0.000 0.088) 5.885 2.960 ( -0.247 -0.000 -2.180) 2.193 3.036 ( 4.208 -0.000 -1.314) 4.409 3.064 ( -2.573 -0.000 -1.207) 2.842 3.108 ( 0.744 -0.000 -9.955) 9.983 3.175 ( -2.328 0.000 6.288) 6.705 3.216 ( 3.878 -0.000 -0.898) 3.981 3.273 ( -0.267 -0.000 -4.321) 4.329 3.358 ( 0.376 -0.000 -0.980) 1.050 3.386 ( -1.235 -0.000 -4.255) 4.430 3.454 ( -3.205 -0.000 0.350) 3.224 3.550 ( -0.872 0.000 3.734) 3.835 3.576 ( 0.851 -0.000 -3.604) 3.704 3.669 ( -6.661 -0.000 -0.276) 6.667 3.709 ( 0.547 0.000 1.642) 1.731 3.732 ( -0.613 0.000 1.943) 2.037 3.808 ( -1.826 0.000 1.589) 2.421 3.869 ( 0.421 0.000 2.606) 2.639 3.948 ( -4.024 0.000 1.749) 4.388 4.031 ( 2.575 0.000 0.430) 2.611 4.057 ( 2.851 0.000 1.979) 3.471 4.081 ( 0.105 0.000 2.100) 2.102 4.231 ( -3.121 -0.000 -2.795) 4.190 4.662 ( 0.568 -0.000 -0.482) 0.745 4.723 ( -0.255 -0.000 -1.545) 1.566 4.810 ( -2.241 -0.000 -0.235) 2.254 4.847 ( -0.507 0.000 1.599) 1.678 5.260 ( 2.187 0.000 0.353) 2.215 5.398 ( 2.074 -0.000 -3.304) 3.901 5.429 ( -4.091 -0.000 -1.760) 4.453 5.572 ( -1.653 0.000 3.827) 4.169 5.635 ( 0.152 -0.000 -0.746) 0.762 5.674 ( 1.133 -0.000 -1.107) 1.584 5.716 ( -2.853 -0.000 0.355) 2.875 5.792 ( -3.029 -0.000 -1.596) 3.424 5.846 ( 0.008 -0.000 -2.145) 2.145 5.856 ( -7.074 -0.000 1.088) 7.157 5.964 ( -0.781 0.000 4.220) 4.292 6.005 ( 1.607 0.000 0.253) 1.626 6.081 ( -4.631 -0.000 0.552) 4.664 6.177 ( 1.337 -0.000 -2.226) 2.596 6.250 ( 1.009 -0.000 -0.796) 1.285 6.267 ( 0.709 0.000 0.147) 0.724 6.331 ( -4.849 -0.000 -0.147) 4.851 6.413 ( -5.693 -0.000 -0.753) 5.742 6.452 ( -6.966 -0.000 -0.076) 6.966 6.481 ( -2.045 0.000 0.723) 2.169 6.647 ( -1.653 0.000 0.358) 1.691 6.678 ( -2.330 -0.000 -0.771) 2.454 6.734 ( -2.593 -0.000 -0.886) 2.740 6.878 ( -0.595 -0.000 -2.264) 2.341 6.906 ( -0.885 0.000 3.412) 3.525 6.939 ( 0.579 0.000 2.549) 2.614 7.017 ( -1.990 -0.000 -0.295) 2.011 7.084 ( -1.236 0.000 2.429) 2.725 7.153 ( -1.030 -0.000 -1.442) 1.772 7.181 ( 0.371 -0.000 -0.116) 0.389 7.296 ( 3.822 -0.000 -3.468) 5.161 7.340 ( 1.061 -0.000 -0.618) 1.228 7.341 ( 1.052 0.000 0.384) 1.120 7.427 ( 2.681 -0.000 -3.394) 4.325 7.502 ( -1.256 0.000 1.451) 1.919 7.638 ( 0.652 0.000 3.375) 3.438 7.760 ( 2.768 -0.000 -1.164) 3.003 7.832 ( -1.154 -0.000 -0.363) 1.210 7.881 ( 3.454 0.000 0.523) 3.493 7.938 ( 7.599 0.000 -0.756) 7.637 8.047 ( -0.773 0.000 1.965) 2.112 8.069 ( 5.094 -0.000 -2.805) 5.815 8.193 ( 0.662 0.000 1.286) 1.446 8.242 ( 8.343 0.000 1.554) 8.486 8.355 ( 1.968 0.000 1.082) 2.246 8.402 ( 3.404 0.000 3.978) 5.235 8.433 ( 1.638 0.000 1.880) 2.493 8.495 ( -0.963 0.000 0.524) 1.097 8.546 ( -3.827 -0.000 -3.277) 5.038 8.566 ( 2.452 -0.000 -1.211) 2.735 8.756 ( -0.923 -0.000 -1.728) 1.959 8.782 ( 1.559 0.000 1.353) 2.065 8.862 ( -0.990 0.000 0.325) 1.042 8.934 ( -2.789 0.000 1.993) 3.428 8.979 ( -5.726 -0.000 -0.296) 5.733 9.040 ( -4.949 0.000 1.379) 5.137 9.079 ( -2.089 -0.000 -1.145) 2.382 9.153 ( 0.917 0.000 0.437) 1.016 9.182 ( -0.938 -0.000 -1.155) 1.488 9.263 ( 1.307 -0.000 -0.521) 1.407 9.318 ( -3.247 -0.000 -0.080) 3.248 9.395 ( -0.366 -0.000 -0.912) 0.983 9.460 ( 1.953 0.000 0.068) 1.954 9.520 ( 4.068 0.000 -0.534) 4.103 9.542 ( 1.141 -0.000 -1.322) 1.747 9.611 ( 4.533 0.000 -0.049) 4.533 9.763 ( -3.809 -0.000 0.395) 3.829 9.793 ( -3.778 -0.000 0.266) 3.787 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -0.000 11.730 -0.000) 11.730 1.372 ( 0.000 6.527 0.000) 6.527 1.503 ( 0.000 3.679 0.000) 3.679 1.593 ( 0.000 3.726 0.000) 3.726 1.686 ( 0.000 6.195 0.000) 6.195 1.780 ( 0.000 1.152 0.000) 1.152 1.903 ( 0.000 0.295 0.000) 0.295 1.929 ( 0.000 -0.525 0.000) 0.525 1.977 ( 0.000 1.432 -0.000) 1.432 2.036 ( -0.000 0.159 0.000) 0.159 2.142 ( 0.000 2.125 -0.000) 2.125 2.174 ( 0.000 -0.865 0.000) 0.865 2.294 ( 0.000 2.876 0.000) 2.876 2.315 ( 0.000 -4.751 0.000) 4.751 2.343 ( 0.000 0.430 0.000) 0.430 2.409 ( 0.000 3.846 0.000) 3.846 2.520 ( -0.000 -5.060 -0.000) 5.060 2.524 ( 0.000 -0.433 0.000) 0.433 2.618 ( 0.000 -0.529 0.000) 0.529 2.689 ( -0.000 2.374 -0.000) 2.374 2.715 ( 0.000 1.276 0.000) 1.276 2.744 ( 0.000 1.884 0.000) 1.884 2.804 ( 0.000 -0.905 0.000) 0.905 2.864 ( 0.000 -1.001 0.000) 1.001 2.932 ( -0.000 3.574 -0.000) 3.574 2.955 ( 0.000 2.511 0.000) 2.511 3.011 ( -0.000 -0.190 0.000) 0.190 3.034 ( 0.000 1.614 0.000) 1.614 3.120 ( 0.000 -0.269 0.000) 0.269 3.145 ( -0.000 2.161 0.000) 2.161 3.193 ( 0.000 3.462 -0.000) 3.462 3.212 ( 0.000 3.747 -0.000) 3.747 3.276 ( 0.000 2.819 0.000) 2.819 3.335 ( 0.000 0.068 0.000) 0.068 3.393 ( 0.000 -3.411 0.000) 3.411 3.512 ( 0.000 2.961 0.000) 2.961 3.562 ( 0.000 1.846 0.000) 1.846 3.598 ( 0.000 0.098 -0.000) 0.098 3.623 ( 0.000 3.561 -0.000) 3.561 3.677 ( 0.000 2.066 0.000) 2.066 3.759 ( 0.000 0.019 -0.000) 0.019 3.781 ( 0.000 1.040 0.000) 1.040 3.890 ( 0.000 0.613 -0.000) 0.613 3.897 ( -0.000 0.646 0.000) 0.646 4.014 ( 0.000 -4.719 -0.000) 4.719 4.024 ( -0.000 -2.423 0.000) 2.423 4.145 ( 0.000 -2.416 0.000) 2.416 4.154 ( -0.000 0.691 -0.000) 0.691 4.651 ( 0.000 -0.985 0.000) 0.985 4.697 ( 0.000 -1.395 0.000) 1.395 4.837 ( 0.000 4.164 0.000) 4.164 4.878 ( 0.000 2.956 0.000) 2.956 5.276 ( -0.000 -3.075 0.000) 3.075 5.313 ( 0.000 -2.824 0.000) 2.824 5.321 ( 0.000 -8.162 0.000) 8.162 5.466 ( 0.000 -7.168 0.000) 7.168 5.650 ( 0.000 -1.576 0.000) 1.576 5.671 ( 0.000 -1.026 0.000) 1.026 5.730 ( 0.000 -0.597 0.000) 0.597 5.731 ( -0.000 0.527 -0.000) 0.527 5.805 ( 0.000 3.836 0.000) 3.836 5.849 ( 0.000 1.198 0.000) 1.198 5.934 ( 0.000 -1.757 0.000) 1.757 6.011 ( 0.000 -3.995 0.000) 3.995 6.045 ( 0.000 0.957 0.000) 0.957 6.156 ( 0.000 -2.457 0.000) 2.457 6.172 ( 0.000 -5.010 -0.000) 5.010 6.251 ( -0.000 -1.197 0.000) 1.197 6.280 ( 0.000 -5.343 0.000) 5.343 6.329 ( 0.000 -1.189 -0.000) 1.189 6.343 ( -0.000 -1.790 0.000) 1.790 6.386 ( 0.000 -5.124 0.000) 5.124 6.549 ( 0.000 -6.492 0.000) 6.492 6.618 ( 0.000 -2.773 0.000) 2.773 6.627 ( 0.000 -4.887 0.000) 4.887 6.816 ( 0.000 -4.976 0.000) 4.976 6.850 ( 0.000 -1.500 0.000) 1.500 6.907 ( 0.000 -4.054 0.000) 4.054 6.993 ( 0.000 3.116 0.000) 3.116 7.101 ( 0.000 -1.384 0.000) 1.384 7.209 ( 0.000 4.002 -0.000) 4.002 7.213 ( -0.000 2.169 0.000) 2.169 7.329 ( 0.000 0.970 -0.000) 0.970 7.339 ( 0.000 -2.309 0.000) 2.309 7.419 ( 0.000 -0.958 0.000) 0.958 7.428 ( 0.000 4.038 -0.000) 4.038 7.554 ( 0.000 4.377 0.000) 4.377 7.697 ( 0.000 3.478 -0.000) 3.478 7.869 ( 0.000 2.700 -0.000) 2.700 7.877 ( 0.000 5.684 0.000) 5.684 7.954 ( 0.000 6.302 0.000) 6.302 8.069 ( 0.000 5.742 0.000) 5.742 8.096 ( 0.000 4.410 0.000) 4.410 8.152 ( 0.000 4.500 0.000) 4.500 8.240 ( 0.000 3.240 0.000) 3.240 8.339 ( 0.000 1.092 0.000) 1.092 8.432 ( -0.000 -1.235 0.000) 1.235 8.434 ( 0.000 1.899 -0.000) 1.899 8.473 ( 0.000 3.852 0.000) 3.852 8.517 ( 0.000 1.937 -0.000) 1.937 8.575 ( 0.000 -0.611 0.000) 0.611 8.586 ( 0.000 0.909 0.000) 0.909 8.666 ( 0.000 2.155 0.000) 2.155 8.780 ( 0.000 -2.587 0.000) 2.587 8.842 ( 0.000 -1.952 -0.000) 1.952 8.879 ( 0.000 -2.677 0.000) 2.677 8.917 ( 0.000 0.186 0.000) 0.186 8.928 ( -0.000 -3.838 0.000) 3.838 9.057 ( 0.000 -1.259 0.000) 1.259 9.171 ( 0.000 -0.988 0.000) 0.988 9.210 ( 0.000 -0.823 0.000) 0.823 9.215 ( -0.000 -2.947 -0.000) 2.947 9.251 ( -0.000 -0.831 -0.000) 0.831 9.347 ( 0.000 -3.265 0.000) 3.265 9.479 ( 0.000 -0.067 0.000) 0.067 9.528 ( 0.000 -1.390 0.000) 1.390 9.608 ( 0.000 1.638 0.000) 1.638 9.689 ( 0.000 -0.537 0.000) 0.537 9.690 ( -0.000 -0.451 -0.000) 0.451 9.719 ( -0.000 -0.710 0.000) 0.710 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 14.837 14.161 -0.000) 20.510 1.076 ( 9.783 18.825 0.000) 21.215 1.524 ( 4.716 -1.074 -0.000) 4.837 1.669 ( 1.723 7.995 0.000) 8.179 1.727 ( 4.090 0.654 -0.000) 4.142 1.858 ( 5.181 6.010 0.000) 7.935 1.887 ( 2.858 2.258 -0.000) 3.642 1.946 ( -0.806 -6.539 -0.000) 6.588 1.978 ( -1.349 -4.571 -0.000) 4.766 2.062 ( 2.672 3.128 0.000) 4.114 2.103 ( -1.095 1.428 0.000) 1.800 2.132 ( 2.777 -3.448 -0.000) 4.427 2.186 ( 0.868 2.368 0.000) 2.522 2.293 ( -1.710 1.302 0.000) 2.149 2.360 ( 0.849 0.999 0.000) 1.311 2.400 ( -1.689 -0.471 0.000) 1.753 2.425 ( 2.243 1.203 -0.000) 2.545 2.470 ( 2.875 6.479 0.000) 7.088 2.527 ( -3.056 2.132 0.000) 3.726 2.578 ( -3.008 2.133 0.000) 3.687 2.690 ( 0.038 2.240 0.000) 2.240 2.749 ( 0.494 2.640 0.000) 2.686 2.800 ( 0.197 2.946 0.000) 2.952 2.877 ( 1.451 2.968 0.000) 3.304 2.941 ( 2.089 1.043 -0.000) 2.335 2.971 ( 3.930 -0.335 -0.000) 3.945 3.020 ( 1.136 0.763 -0.000) 1.369 3.034 ( 3.953 0.497 -0.000) 3.984 3.080 ( -1.387 1.543 0.000) 2.075 3.130 ( 1.602 1.459 -0.000) 2.167 3.208 ( 3.423 -0.993 -0.000) 3.565 3.296 ( -0.865 -0.025 0.000) 0.866 3.327 ( -3.755 -6.007 -0.000) 7.084 3.345 ( 4.690 1.982 -0.000) 5.091 3.488 ( 0.652 -5.135 -0.000) 5.176 3.497 ( 0.080 1.638 0.000) 1.640 3.533 ( 1.844 5.931 0.000) 6.211 3.586 ( -0.900 0.744 0.000) 1.168 3.628 ( 0.898 3.988 0.000) 4.087 3.693 ( 1.097 -5.925 -0.000) 6.025 3.747 ( 2.802 -3.120 -0.000) 4.193 3.787 ( 2.764 -4.381 -0.000) 5.180 3.846 ( -0.818 3.769 0.000) 3.857 3.931 ( 0.531 -1.408 -0.000) 1.504 3.996 ( -3.196 0.606 0.000) 3.253 4.019 ( -2.122 2.838 0.000) 3.543 4.035 ( -1.733 0.494 0.000) 1.802 4.252 ( -0.833 -2.966 -0.000) 3.081 4.657 ( -0.634 -0.741 -0.000) 0.975 4.722 ( -1.797 -1.310 0.000) 2.224 4.852 ( 2.469 1.085 -0.000) 2.697 4.862 ( 3.442 -1.508 -0.000) 3.758 5.238 ( -1.691 1.410 0.000) 2.202 5.307 ( -8.371 1.340 0.000) 8.478 5.411 ( -4.440 -5.946 -0.000) 7.420 5.470 ( -3.678 -2.097 0.000) 4.234 5.667 ( -0.491 -0.753 -0.000) 0.899 5.691 ( -0.015 -0.181 -0.000) 0.181 5.711 ( -0.648 -0.899 -0.000) 1.108 5.817 ( 0.096 -3.847 -0.000) 3.848 5.829 ( -0.554 -4.579 -0.000) 4.612 5.871 ( -0.411 -0.614 -0.000) 0.738 5.925 ( 0.266 -0.766 -0.000) 0.811 6.039 ( -1.339 -1.519 -0.000) 2.025 6.058 ( -2.213 -2.384 -0.000) 3.252 6.140 ( -2.581 -0.051 0.000) 2.581 6.211 ( -5.339 0.789 0.000) 5.397 6.263 ( -0.454 2.074 0.000) 2.123 6.283 ( -0.323 -1.095 -0.000) 1.142 6.347 ( -5.403 -5.913 -0.000) 8.009 6.411 ( -2.190 -6.406 -0.000) 6.770 6.469 ( -4.272 -6.490 -0.000) 7.770 6.562 ( -3.906 -0.552 0.000) 3.945 6.622 ( -6.567 -2.519 0.000) 7.033 6.675 ( -3.713 -3.423 0.000) 5.050 6.787 ( -4.432 1.312 0.000) 4.622 6.885 ( -1.569 -3.146 -0.000) 3.515 6.948 ( -2.939 -1.535 0.000) 3.316 7.038 ( 2.428 2.334 -0.000) 3.368 7.049 ( 2.214 -1.591 -0.000) 2.726 7.137 ( -1.954 1.761 0.000) 2.631 7.215 ( 1.287 0.619 -0.000) 1.428 7.325 ( 0.791 -1.354 -0.000) 1.568 7.360 ( 2.091 0.815 -0.000) 2.244 7.374 ( 0.793 2.671 0.000) 2.787 7.450 ( -0.178 1.154 0.000) 1.168 7.575 ( 5.345 -2.199 -0.000) 5.780 7.686 ( 2.192 3.146 0.000) 3.835 7.797 ( 3.341 5.310 0.000) 6.274 7.846 ( 3.607 0.692 -0.000) 3.673 7.918 ( 2.541 4.206 0.000) 4.914 8.008 ( 7.006 4.748 -0.000) 8.463 8.083 ( 6.821 -0.798 -0.000) 6.868 8.176 ( 3.486 6.863 0.000) 7.698 8.220 ( 1.768 6.398 0.000) 6.638 8.264 ( 6.229 -1.194 -0.000) 6.343 8.358 ( 3.314 3.826 0.000) 5.061 8.396 ( -0.651 1.323 0.000) 1.475 8.421 ( 3.698 3.279 -0.000) 4.942 8.511 ( 3.509 -1.861 -0.000) 3.972 8.541 ( -2.726 1.775 0.000) 3.253 8.611 ( -0.249 -0.035 0.000) 0.251 8.741 ( -2.320 3.107 0.000) 3.877 8.795 ( 0.510 -3.398 -0.000) 3.436 8.833 ( -1.037 -1.139 -0.000) 1.540 8.895 ( -0.269 -2.293 -0.000) 2.308 8.960 ( -3.697 -4.399 -0.000) 5.747 8.985 ( -2.153 -4.991 -0.000) 5.436 9.067 ( -4.114 -0.077 0.000) 4.115 9.149 ( 1.266 -0.395 -0.000) 1.326 9.209 ( 0.473 -1.713 -0.000) 1.777 9.242 ( -3.069 -0.955 0.000) 3.214 9.304 ( -0.940 -2.570 -0.000) 2.736 9.360 ( -3.871 -0.225 0.000) 3.877 9.455 ( 0.573 1.498 0.000) 1.604 9.535 ( 1.052 3.563 0.000) 3.715 9.553 ( -0.963 -0.020 0.000) 0.963 9.619 ( 0.505 3.383 0.000) 3.421 9.750 ( -0.644 -3.263 -0.000) 3.326 9.771 ( -1.541 -2.592 -0.000) 3.015 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -10.875 10.875 -4.554) 16.039 1.375 ( -11.941 11.941 -4.074) 17.371 1.601 ( -3.570 3.570 1.028) 5.152 1.702 ( -2.912 2.912 1.190) 4.287 1.782 ( -3.085 3.085 1.840) 4.734 1.784 ( 0.877 -0.877 4.630) 4.793 1.924 ( 2.805 -2.805 -0.513) 4.000 1.949 ( -0.321 0.321 2.946) 2.981 2.016 ( 1.299 -1.299 -0.295) 1.861 2.019 ( 0.761 -0.761 3.229) 3.404 2.099 ( 2.419 -2.419 -2.831) 4.441 2.233 ( 3.952 -3.952 -1.895) 5.902 2.248 ( -4.759 4.759 -2.348) 7.128 2.300 ( 1.592 -1.592 2.990) 3.743 2.333 ( -4.049 4.049 -4.711) 7.415 2.417 ( 2.258 -2.258 0.632) 3.255 2.465 ( -4.074 4.074 -3.624) 6.806 2.533 ( -2.009 2.009 -4.029) 4.930 2.585 ( -3.670 3.670 -1.155) 5.317 2.636 ( -5.153 5.153 -5.612) 9.198 2.716 ( -0.823 0.823 1.236) 1.698 2.787 ( -1.285 1.285 2.611) 3.181 2.789 ( -2.513 2.513 -1.215) 3.756 2.870 ( -1.034 1.034 2.178) 2.623 2.964 ( 2.466 -2.466 3.657) 5.053 2.968 ( -0.761 0.761 -1.062) 1.512 3.026 ( -0.226 0.226 0.078) 0.329 3.072 ( -0.139 0.139 2.784) 2.791 3.116 ( -2.084 2.084 -0.492) 2.988 3.145 ( -3.495 3.495 1.192) 5.085 3.245 ( 1.915 -1.915 0.056) 2.708 3.246 ( -1.748 1.748 1.208) 2.752 3.297 ( -3.902 3.902 3.184) 6.371 3.349 ( 0.452 -0.452 4.620) 4.664 3.467 ( -3.044 3.044 -0.592) 4.346 3.499 ( -4.166 4.166 2.460) 6.384 3.575 ( -1.457 1.457 1.643) 2.635 3.587 ( 0.686 -0.686 -2.528) 2.708 3.695 ( -0.329 0.329 1.149) 1.240 3.711 ( -1.828 1.828 1.025) 2.781 3.751 ( 0.615 -0.615 -1.538) 1.767 3.816 ( 1.433 -1.433 -0.163) 2.032 3.895 ( 0.057 -0.057 -2.523) 2.524 3.950 ( 2.091 -2.091 1.756) 3.439 3.980 ( 1.873 -1.873 -2.429) 3.593 4.000 ( 0.549 -0.549 -1.929) 2.080 4.002 ( 0.609 -0.609 -4.988) 5.062 4.189 ( 2.374 -2.374 2.987) 4.493 4.646 ( 0.414 -0.414 -0.378) 0.696 4.681 ( 0.941 -0.941 0.994) 1.661 4.909 ( -2.200 2.200 -0.509) 3.153 4.921 ( -1.418 1.418 -0.071) 2.006 5.193 ( 2.090 -2.090 -0.342) 2.975 5.206 ( 0.999 -0.999 0.110) 1.416 5.316 ( 5.429 -5.429 -0.725) 7.712 5.363 ( 5.047 -5.047 1.086) 7.220 5.620 ( 2.059 -2.059 0.285) 2.926 5.656 ( 2.097 -2.097 2.327) 3.769 5.728 ( -0.323 0.323 -1.543) 1.610 5.758 ( 1.978 -1.978 -1.401) 3.128 5.852 ( 1.102 -1.102 -0.197) 1.571 5.889 ( 0.841 -0.841 -0.537) 1.305 5.921 ( 1.553 -1.553 -0.983) 2.406 5.926 ( 2.387 -2.387 0.412) 3.400 6.071 ( -1.114 1.114 0.269) 1.599 6.093 ( 1.359 -1.359 -0.848) 2.100 6.165 ( 1.167 -1.167 -0.238) 1.668 6.196 ( 2.032 -2.032 2.049) 3.529 6.227 ( 3.037 -3.037 0.929) 4.394 6.244 ( 2.915 -2.915 2.304) 4.722 6.349 ( 5.008 -5.008 -0.918) 7.142 6.350 ( 4.649 -4.649 -0.241) 6.580 6.501 ( 1.098 -1.098 -0.781) 1.738 6.554 ( -0.126 0.126 1.869) 1.878 6.620 ( 2.407 -2.407 -1.217) 3.615 6.738 ( 1.316 -1.316 0.680) 1.981 6.842 ( 2.195 -2.195 2.335) 3.884 6.874 ( 1.919 -1.919 -1.349) 3.031 7.025 ( 0.162 -0.162 -1.740) 1.755 7.066 ( 1.721 -1.721 0.564) 2.499 7.233 ( -3.275 3.275 0.397) 4.649 7.242 ( -2.308 2.308 0.483) 3.299 7.332 ( 0.052 -0.052 -0.699) 0.703 7.350 ( 0.123 -0.123 0.550) 0.577 7.414 ( -0.397 0.397 -0.340) 0.657 7.435 ( -1.793 1.793 -2.137) 3.316 7.664 ( 1.681 -1.681 -0.554) 2.441 7.684 ( -1.134 1.134 0.872) 1.825 7.886 ( -2.522 2.522 -0.466) 3.597 7.961 ( -2.925 2.925 0.251) 4.144 7.995 ( -6.797 6.797 -4.485) 10.607 8.159 ( -3.836 3.836 1.293) 5.577 8.160 ( -5.588 5.588 3.865) 8.797 8.249 ( -6.037 6.037 0.284) 8.542 8.312 ( -4.321 4.321 -0.586) 6.138 8.361 ( -1.550 1.550 -0.643) 2.285 8.378 ( -1.306 1.306 5.093) 5.417 8.448 ( 1.159 -1.159 0.443) 1.698 8.477 ( -1.763 1.763 -2.775) 3.730 8.504 ( -2.881 2.881 -0.920) 4.176 8.587 ( -1.286 1.286 -0.611) 1.919 8.625 ( -1.818 1.818 -1.636) 3.047 8.701 ( 1.156 -1.156 -2.553) 3.032 8.794 ( 1.814 -1.814 1.208) 2.835 8.807 ( 2.340 -2.340 -0.173) 3.314 8.845 ( 3.110 -3.110 2.552) 5.085 8.880 ( 3.714 -3.714 -0.963) 5.340 8.937 ( 4.532 -4.532 1.267) 6.533 9.005 ( 0.051 -0.051 -3.264) 3.265 9.158 ( 0.387 -0.387 1.595) 1.686 9.174 ( 1.836 -1.836 -0.408) 2.628 9.177 ( 2.168 -2.168 0.401) 3.092 9.286 ( 1.731 -1.731 0.183) 2.454 9.291 ( 1.405 -1.405 0.348) 2.018 9.467 ( -1.066 1.066 -0.031) 1.507 9.509 ( 0.175 -0.175 1.614) 1.633 9.602 ( -2.311 2.311 -1.830) 3.746 9.653 ( -1.837 1.837 -0.392) 2.627 9.723 ( 1.939 -1.939 0.814) 2.860 9.726 ( 1.752 -1.752 0.206) 2.486 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 11.165 4.631 -0.000) 12.088 1.579 ( 8.331 -4.744 -0.000) 9.587 1.599 ( 9.124 11.423 0.000) 14.620 1.682 ( 2.765 -2.795 -0.000) 3.932 1.788 ( 3.376 -5.097 -0.000) 6.114 1.826 ( 2.543 -4.123 -0.000) 4.844 1.876 ( -1.139 -3.433 -0.000) 3.617 1.917 ( 0.167 2.704 0.000) 2.709 1.966 ( -1.809 1.285 0.000) 2.219 2.035 ( -3.973 -4.243 -0.000) 5.812 2.124 ( -3.373 -0.186 0.000) 3.378 2.187 ( -2.047 1.977 0.000) 2.846 2.250 ( -0.727 -0.048 0.000) 0.729 2.306 ( -3.503 -1.239 0.000) 3.716 2.348 ( 3.004 1.919 -0.000) 3.565 2.430 ( -0.660 -0.410 0.000) 0.777 2.496 ( 6.278 4.266 -0.000) 7.590 2.551 ( -0.104 6.469 0.000) 6.470 2.628 ( 0.131 2.911 0.000) 2.914 2.733 ( 5.358 3.880 -0.000) 6.615 2.739 ( 2.572 -0.633 -0.000) 2.649 2.786 ( 0.553 -4.769 -0.000) 4.801 2.837 ( 0.716 1.335 0.000) 1.514 2.878 ( -0.236 -1.955 -0.000) 1.969 2.956 ( 0.580 -2.778 -0.000) 2.838 2.976 ( -2.708 4.926 0.000) 5.622 2.998 ( 0.886 -2.890 -0.000) 3.022 3.077 ( -1.470 -5.094 -0.000) 5.302 3.130 ( 1.515 2.883 0.000) 3.257 3.170 ( 1.117 -0.265 -0.000) 1.148 3.261 ( 5.357 -2.918 -0.000) 6.100 3.267 ( 1.077 0.393 -0.000) 1.146 3.317 ( 1.282 -1.526 -0.000) 1.992 3.354 ( 5.554 3.271 -0.000) 6.446 3.441 ( 4.512 -9.648 -0.000) 10.651 3.567 ( 3.908 0.382 -0.000) 3.927 3.586 ( 1.232 -2.715 -0.000) 2.982 3.635 ( 1.531 0.581 -0.000) 1.637 3.683 ( -0.594 1.127 0.000) 1.274 3.709 ( 0.750 2.757 0.000) 2.857 3.772 ( 1.688 -2.127 -0.000) 2.715 3.812 ( -0.349 -2.865 -0.000) 2.886 3.875 ( -0.533 2.243 0.000) 2.305 3.923 ( -2.792 -0.368 0.000) 2.816 3.924 ( 2.666 4.342 0.000) 5.095 3.996 ( -3.618 2.057 0.000) 4.162 4.029 ( -3.630 4.758 0.000) 5.985 4.155 ( -2.742 -4.017 -0.000) 4.864 4.641 ( 0.067 0.445 0.000) 0.450 4.670 ( -1.205 -0.811 0.000) 1.453 4.924 ( 3.923 -0.263 -0.000) 3.931 4.941 ( 2.832 0.707 -0.000) 2.919 5.189 ( -4.097 0.814 0.000) 4.177 5.206 ( -2.975 -0.602 0.000) 3.035 5.234 ( -4.459 1.057 0.000) 4.583 5.300 ( -7.558 -1.425 0.000) 7.691 5.596 ( -2.581 0.094 0.000) 2.583 5.616 ( -3.095 -1.566 0.000) 3.468 5.730 ( 1.457 1.224 -0.000) 1.903 5.767 ( -0.471 2.896 0.000) 2.934 5.808 ( -1.388 -2.375 -0.000) 2.751 5.863 ( -5.323 -0.269 0.000) 5.330 5.901 ( 0.722 0.828 0.000) 1.099 5.933 ( 1.569 0.632 -0.000) 1.691 6.064 ( 0.070 0.506 0.000) 0.511 6.115 ( -0.609 -0.763 -0.000) 0.977 6.136 ( -3.212 0.439 0.000) 3.242 6.147 ( -4.079 0.450 0.000) 4.104 6.219 ( -3.217 -3.361 -0.000) 4.652 6.235 ( -4.120 -2.641 0.000) 4.894 6.281 ( -3.356 2.098 0.000) 3.958 6.294 ( -4.234 0.474 0.000) 4.260 6.491 ( 0.738 0.905 0.000) 1.168 6.557 ( -1.771 -1.758 0.000) 2.495 6.617 ( 2.794 1.532 -0.000) 3.187 6.731 ( -3.065 -1.762 0.000) 3.535 6.801 ( -1.435 0.368 0.000) 1.481 6.847 ( -4.110 -0.908 0.000) 4.209 7.000 ( -1.266 1.796 0.000) 2.197 7.051 ( -2.609 -0.261 0.000) 2.622 7.247 ( 3.158 -0.530 -0.000) 3.202 7.273 ( 0.813 -0.636 -0.000) 1.032 7.322 ( 4.677 0.212 -0.000) 4.682 7.387 ( -0.096 -0.484 -0.000) 0.493 7.447 ( 1.162 0.829 -0.000) 1.428 7.480 ( -0.901 3.552 0.000) 3.664 7.571 ( 2.897 -1.499 -0.000) 3.262 7.710 ( -5.049 -0.444 0.000) 5.068 7.936 ( 3.766 1.671 -0.000) 4.120 7.974 ( 3.214 -0.587 -0.000) 3.267 8.104 ( 5.460 6.608 0.000) 8.572 8.166 ( 9.738 -4.256 -0.000) 10.628 8.256 ( 5.378 -1.657 -0.000) 5.627 8.301 ( 0.259 -4.358 -0.000) 4.366 8.321 ( 7.603 -1.584 -0.000) 7.766 8.328 ( 3.525 -0.392 -0.000) 3.547 8.397 ( 0.792 1.639 0.000) 1.820 8.490 ( 1.160 -1.774 -0.000) 2.120 8.533 ( 0.345 -1.695 -0.000) 1.729 8.566 ( 0.824 1.949 0.000) 2.116 8.603 ( 3.690 2.405 -0.000) 4.405 8.619 ( 1.582 6.800 0.000) 6.981 8.694 ( -2.025 -0.392 0.000) 2.062 8.732 ( 1.989 -0.926 -0.000) 2.194 8.767 ( -4.535 -2.628 0.000) 5.242 8.823 ( -2.834 -0.010 0.000) 2.834 8.845 ( -4.113 -0.397 0.000) 4.132 8.868 ( -4.713 -0.846 0.000) 4.788 9.033 ( -1.970 3.864 0.000) 4.337 9.122 ( -3.986 -2.433 0.000) 4.670 9.142 ( -0.611 -0.596 0.000) 0.854 9.190 ( -1.828 0.650 0.000) 1.940 9.249 ( 0.099 -0.543 -0.000) 0.552 9.284 ( -2.483 -0.061 0.000) 2.484 9.481 ( 0.647 0.170 -0.000) 0.669 9.508 ( -0.797 -1.244 -0.000) 1.477 9.638 ( 1.294 2.235 0.000) 2.583 9.670 ( -0.494 0.474 0.000) 0.684 9.693 ( 0.275 -1.067 -0.000) 1.101 9.709 ( -0.592 -0.812 -0.000) 1.005 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 12.466 -12.466 12.977) 21.890 0.872 ( 12.829 -12.829 12.886) 22.254 1.459 ( 2.529 -2.529 -11.173) 11.731 1.464 ( 13.402 -13.402 18.191) 26.271 1.566 ( 9.723 -9.723 -6.017) 15.009 1.744 ( -1.679 1.679 1.243) 2.680 1.879 ( -0.580 0.580 -5.107) 5.173 2.010 ( -1.898 1.898 3.933) 4.761 2.053 ( -2.626 2.626 -0.388) 3.734 2.089 ( -2.141 2.141 -0.601) 3.087 2.125 ( -1.349 1.349 1.510) 2.433 2.192 ( 0.266 -0.266 0.969) 1.040 2.207 ( 3.908 -3.908 0.935) 5.606 2.262 ( -1.064 1.064 4.456) 4.704 2.370 ( 1.986 -1.986 -1.435) 3.153 2.387 ( -0.479 0.479 1.468) 1.617 2.428 ( -0.402 0.402 -0.668) 0.877 2.437 ( 0.257 -0.257 2.228) 2.258 2.512 ( -1.151 1.151 -1.342) 2.110 2.554 ( 2.049 -2.049 1.584) 3.303 2.628 ( 2.724 -2.724 -4.330) 5.795 2.685 ( 4.831 -4.831 -3.054) 7.484 2.713 ( 2.216 -2.216 0.747) 3.221 2.790 ( 3.052 -3.052 0.642) 4.363 2.872 ( 0.794 -0.794 -5.776) 5.884 2.876 ( 6.812 -6.812 -1.946) 9.827 2.999 ( 1.114 -1.114 -6.027) 6.230 3.014 ( -0.117 0.117 -0.730) 0.749 3.054 ( 1.365 -1.365 0.509) 1.997 3.086 ( 1.757 -1.757 -5.926) 6.426 3.138 ( 0.246 -0.246 1.973) 2.003 3.214 ( 0.017 -0.017 0.202) 0.204 3.316 ( 0.976 -0.976 -3.844) 4.084 3.324 ( 2.642 -2.642 -0.898) 3.843 3.398 ( -2.875 2.875 -2.135) 4.592 3.473 ( -2.485 2.485 2.889) 4.550 3.602 ( -2.236 2.236 -1.152) 3.366 3.638 ( 1.380 -1.380 2.073) 2.847 3.664 ( -1.719 1.719 2.156) 3.250 3.719 ( -0.738 0.738 -4.181) 4.309 3.772 ( -0.363 0.363 2.420) 2.474 3.850 ( -0.736 0.736 1.746) 2.032 3.873 ( 1.365 -1.365 3.135) 3.682 3.945 ( 1.436 -1.436 -2.472) 3.199 3.994 ( -0.248 0.248 5.184) 5.195 4.050 ( -0.371 0.371 4.395) 4.426 4.063 ( -1.239 1.239 0.865) 1.954 4.268 ( -1.780 1.780 -3.378) 4.213 4.659 ( 0.313 -0.313 -0.647) 0.784 4.707 ( 0.227 -0.227 -2.802) 2.820 4.852 ( 0.213 -0.213 1.202) 1.239 4.878 ( 0.681 -0.681 -0.181) 0.980 5.231 ( -0.185 0.185 0.723) 0.769 5.291 ( -2.155 2.155 -1.472) 3.385 5.518 ( -2.458 2.458 0.133) 3.479 5.523 ( -3.775 3.775 -0.325) 5.348 5.663 ( 1.079 -1.079 -1.584) 2.199 5.671 ( -0.467 0.467 -0.616) 0.903 5.764 ( -1.432 1.432 1.619) 2.593 5.820 ( 0.178 -0.178 -2.542) 2.555 5.878 ( -1.201 1.201 1.077) 2.011 5.889 ( 0.731 -0.731 1.106) 1.513 5.981 ( 0.361 -0.361 0.018) 0.511 6.086 ( -0.348 0.348 -0.994) 1.109 6.101 ( -5.222 5.222 2.139) 7.688 6.163 ( -2.845 2.845 -1.859) 4.432 6.210 ( -1.604 1.604 0.181) 2.276 6.220 ( -1.539 1.539 0.042) 2.177 6.382 ( -3.681 3.681 3.679) 6.374 6.456 ( -5.082 5.082 -1.436) 7.330 6.536 ( -3.586 3.586 -1.424) 5.268 6.558 ( -4.791 4.791 -2.070) 7.084 6.643 ( -5.263 5.263 -0.076) 7.444 6.658 ( -4.982 4.982 -1.481) 7.199 6.788 ( -5.146 5.146 0.953) 7.340 6.829 ( -3.342 3.342 1.397) 4.928 6.910 ( 4.524 -4.524 2.721) 6.953 6.948 ( -0.901 0.901 1.922) 2.306 6.992 ( -3.888 3.888 -1.267) 5.642 7.142 ( -1.376 1.376 -1.904) 2.723 7.158 ( 0.220 -0.220 2.752) 2.770 7.178 ( -0.355 0.355 -2.257) 2.312 7.306 ( 1.493 -1.493 -1.547) 2.617 7.337 ( 1.170 -1.170 -1.814) 2.456 7.339 ( 2.710 -2.710 -0.354) 3.849 7.364 ( 1.974 -1.974 -0.987) 2.961 7.567 ( 3.429 -3.429 2.469) 5.441 7.657 ( 1.630 -1.630 1.829) 2.943 7.734 ( 4.180 -4.180 -1.127) 6.018 7.789 ( 5.133 -5.133 -1.696) 7.454 7.840 ( 2.891 -2.891 2.920) 5.024 7.878 ( 6.747 -6.747 0.469) 9.553 7.995 ( 2.386 -2.386 0.120) 3.376 8.017 ( 4.327 -4.327 -1.365) 6.269 8.184 ( 1.532 -1.532 -0.832) 2.321 8.254 ( 3.228 -3.228 -1.728) 4.881 8.316 ( 0.085 -0.085 3.597) 3.599 8.381 ( 3.154 -3.154 1.685) 4.768 8.382 ( 2.665 -2.665 1.737) 4.150 8.489 ( 0.330 -0.330 -2.386) 2.431 8.577 ( -0.773 0.773 1.366) 1.749 8.643 ( -2.325 2.325 1.120) 3.473 8.670 ( 2.553 -2.553 2.039) 4.147 8.781 ( 1.844 -1.844 -0.365) 2.633 8.874 ( -1.247 1.247 0.134) 1.768 8.981 ( -2.843 2.843 -3.679) 5.450 9.031 ( -3.460 3.460 3.681) 6.123 9.089 ( -2.877 2.877 -0.254) 4.077 9.091 ( -3.378 3.378 0.658) 4.822 9.173 ( -1.227 1.227 -1.279) 2.156 9.258 ( -0.957 0.957 0.452) 1.427 9.276 ( -2.576 2.576 -0.516) 3.680 9.313 ( 1.076 -1.076 0.418) 1.578 9.341 ( -0.472 0.472 -1.723) 1.847 9.420 ( 0.744 -0.744 -0.402) 1.127 9.487 ( 1.442 -1.442 -3.863) 4.368 9.509 ( 1.848 -1.848 1.961) 3.267 9.555 ( 2.610 -2.610 -0.492) 3.724 9.821 ( -2.453 2.453 0.306) 3.483 9.823 ( -2.802 2.802 0.729) 4.030 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -17.765 -0.000 0.000) 17.765 0.969 ( -21.850 -0.000 0.000) 21.850 1.475 ( -2.799 -0.000 0.000) 2.799 1.650 ( -14.291 -0.000 0.000) 14.291 1.662 ( 3.452 0.000 -0.000) 3.452 1.799 ( -7.309 -0.000 0.000) 7.309 1.866 ( 2.509 0.000 -0.000) 2.509 1.961 ( 8.759 0.000 -0.000) 8.759 1.986 ( 2.894 0.000 -0.000) 2.894 2.027 ( -2.171 -0.000 0.000) 2.171 2.096 ( 6.273 0.000 -0.000) 6.273 2.139 ( -1.465 -0.000 0.000) 1.465 2.169 ( -0.917 -0.000 0.000) 0.917 2.306 ( -1.551 -0.000 0.000) 1.551 2.364 ( -6.085 -0.000 0.000) 6.085 2.370 ( -0.408 -0.000 0.000) 0.408 2.421 ( 1.154 0.000 -0.000) 1.154 2.426 ( -8.185 -0.000 0.000) 8.185 2.586 ( -3.008 -0.000 0.000) 3.008 2.624 ( -1.301 -0.000 0.000) 1.301 2.692 ( -1.118 -0.000 0.000) 1.118 2.786 ( -4.523 -0.000 0.000) 4.523 2.787 ( -2.074 -0.000 0.000) 2.074 2.846 ( -0.797 -0.000 0.000) 0.797 2.905 ( -7.383 -0.000 0.000) 7.383 2.923 ( -0.367 -0.000 0.000) 0.367 2.961 ( 0.107 0.000 -0.000) 0.107 3.030 ( -0.465 -0.000 0.000) 0.465 3.094 ( -1.857 -0.000 0.000) 1.857 3.102 ( 4.108 0.000 -0.000) 4.108 3.203 ( -1.341 -0.000 0.000) 1.341 3.238 ( 0.672 0.000 -0.000) 0.672 3.343 ( -2.468 -0.000 0.000) 2.468 3.374 ( 7.677 0.000 -0.000) 7.677 3.468 ( 0.908 0.000 -0.000) 0.908 3.486 ( 2.716 0.000 -0.000) 2.716 3.510 ( -4.845 -0.000 0.000) 4.845 3.616 ( -1.021 -0.000 0.000) 1.021 3.643 ( -2.226 -0.000 0.000) 2.226 3.672 ( 0.626 0.000 -0.000) 0.626 3.702 ( 6.563 0.000 -0.000) 6.563 3.755 ( 5.215 0.000 -0.000) 5.215 3.854 ( -2.927 -0.000 0.000) 2.927 3.922 ( 2.008 0.000 -0.000) 2.008 4.038 ( -1.831 -0.000 0.000) 1.831 4.041 ( -0.948 -0.000 0.000) 0.948 4.043 ( -3.152 -0.000 0.000) 3.152 4.260 ( 3.502 0.000 -0.000) 3.502 4.663 ( 0.105 0.000 -0.000) 0.105 4.772 ( 0.451 0.000 -0.000) 0.451 4.783 ( 2.592 0.000 -0.000) 2.592 4.833 ( 0.224 0.000 -0.000) 0.224 5.258 ( -2.163 -0.000 0.000) 2.163 5.437 ( -0.836 -0.000 0.000) 0.836 5.460 ( 5.798 0.000 -0.000) 5.798 5.512 ( -0.378 -0.000 0.000) 0.378 5.643 ( 1.193 0.000 -0.000) 1.193 5.695 ( -1.887 -0.000 0.000) 1.887 5.710 ( 1.909 0.000 -0.000) 1.909 5.808 ( 3.782 0.000 -0.000) 3.782 5.843 ( 7.715 0.000 -0.000) 7.715 5.876 ( 2.593 0.000 -0.000) 2.593 5.923 ( -2.639 -0.000 0.000) 2.639 6.030 ( -0.361 -0.000 0.000) 0.361 6.070 ( 4.752 0.000 -0.000) 4.752 6.208 ( -2.356 -0.000 0.000) 2.356 6.250 ( 0.229 0.000 -0.000) 0.229 6.287 ( 1.433 0.000 -0.000) 1.433 6.303 ( -0.113 -0.000 0.000) 0.113 6.414 ( 5.678 0.000 -0.000) 5.678 6.443 ( 9.021 0.000 -0.000) 9.021 6.473 ( 2.033 0.000 -0.000) 2.033 6.643 ( 2.346 0.000 -0.000) 2.346 6.682 ( 3.465 0.000 -0.000) 3.465 6.754 ( 1.736 0.000 -0.000) 1.736 6.866 ( 0.994 0.000 -0.000) 0.994 6.917 ( -0.840 -0.000 0.000) 0.840 6.927 ( -2.743 -0.000 0.000) 2.743 7.023 ( 1.856 0.000 -0.000) 1.856 7.028 ( 2.247 0.000 -0.000) 2.247 7.158 ( 1.298 0.000 -0.000) 1.298 7.190 ( 0.094 0.000 -0.000) 0.094 7.329 ( 0.018 0.000 -0.000) 0.018 7.331 ( -1.202 -0.000 0.000) 1.202 7.355 ( -3.339 -0.000 0.000) 3.339 7.472 ( -0.004 -0.000 0.000) 0.004 7.480 ( 0.256 0.000 -0.000) 0.256 7.625 ( -3.000 -0.000 0.000) 3.000 7.791 ( -6.248 -0.000 0.000) 6.248 7.817 ( 1.420 0.000 -0.000) 1.420 7.868 ( -1.550 -0.000 0.000) 1.550 7.953 ( -6.686 -0.000 0.000) 6.686 7.977 ( 3.151 0.000 -0.000) 3.151 8.124 ( -5.914 -0.000 0.000) 5.914 8.201 ( 2.232 0.000 -0.000) 2.232 8.208 ( -13.036 -0.000 0.000) 13.036 8.341 ( -0.818 -0.000 0.000) 0.818 8.348 ( -6.474 -0.000 0.000) 6.474 8.409 ( -0.088 -0.000 0.000) 0.088 8.475 ( 1.691 0.000 -0.000) 1.691 8.583 ( -2.292 -0.000 0.000) 2.292 8.600 ( 0.576 0.000 -0.000) 0.576 8.762 ( -4.972 -0.000 0.000) 4.972 8.788 ( 2.984 0.000 -0.000) 2.984 8.849 ( 5.735 0.000 -0.000) 5.735 8.894 ( -0.859 -0.000 0.000) 0.859 9.005 ( 7.324 0.000 -0.000) 7.324 9.010 ( 4.328 0.000 -0.000) 4.328 9.121 ( -1.618 -0.000 0.000) 1.618 9.126 ( 2.039 0.000 -0.000) 2.039 9.188 ( 0.918 0.000 -0.000) 0.918 9.271 ( -0.678 -0.000 0.000) 0.678 9.319 ( 2.800 0.000 -0.000) 2.800 9.413 ( 1.160 0.000 -0.000) 1.160 9.446 ( -2.242 -0.000 0.000) 2.242 9.527 ( -4.184 -0.000 0.000) 4.184 9.561 ( -1.011 -0.000 0.000) 1.011 9.622 ( -2.363 -0.000 0.000) 2.363 9.756 ( 3.252 0.000 -0.000) 3.252 9.789 ( 3.387 0.000 -0.000) 3.387 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 12.630 0.000 18.150) 22.112 0.745 ( 16.510 0.000 16.947) 23.660 1.284 ( 23.743 0.000 33.146) 40.772 1.437 ( 2.254 -0.000 -14.714) 14.886 1.478 ( 5.225 -0.000 -15.228) 16.100 1.762 ( -4.541 -0.000 0.007) 4.541 1.935 ( -0.119 -0.000 -3.007) 3.010 1.982 ( 2.316 0.000 4.453) 5.019 2.046 ( -6.057 -0.000 -0.183) 6.060 2.100 ( -0.262 0.000 1.554) 1.576 2.152 ( -1.596 0.000 1.328) 2.076 2.176 ( 1.573 0.000 0.992) 1.860 2.208 ( -4.295 -0.000 -0.265) 4.303 2.278 ( 0.718 0.000 4.689) 4.744 2.349 ( 0.862 -0.000 -1.568) 1.789 2.404 ( -3.040 -0.000 0.046) 3.041 2.405 ( -0.664 0.000 1.632) 1.762 2.428 ( -2.387 0.000 0.617) 2.466 2.517 ( 4.264 0.000 1.209) 4.433 2.552 ( 7.053 -0.000 -1.259) 7.165 2.601 ( 1.611 -0.000 -8.308) 8.462 2.664 ( 4.693 -0.000 -1.486) 4.923 2.709 ( 6.047 -0.000 -3.175) 6.830 2.731 ( 5.356 -0.000 -1.560) 5.578 2.755 ( 6.148 0.000 -0.031) 6.148 2.891 ( -1.348 -0.000 -6.660) 6.795 2.967 ( 1.085 0.000 2.194) 2.447 3.021 ( 0.637 -0.000 -6.822) 6.851 3.035 ( -0.546 -0.000 -2.073) 2.144 3.064 ( 3.491 -0.000 -3.675) 5.069 3.166 ( -0.700 0.000 6.439) 6.477 3.194 ( 0.845 0.000 4.562) 4.640 3.273 ( -0.372 -0.000 -4.870) 4.884 3.329 ( 3.075 -0.000 -4.322) 5.304 3.441 ( -5.200 -0.000 -2.390) 5.723 3.510 ( -0.801 0.000 1.520) 1.718 3.605 ( -2.552 -0.000 -0.692) 2.645 3.627 ( -4.386 -0.000 0.670) 4.437 3.672 ( 1.453 0.000 1.538) 2.116 3.754 ( -1.588 0.000 2.945) 3.346 3.789 ( -0.401 -0.000 -1.976) 2.016 3.793 ( -1.734 0.000 2.307) 2.886 3.878 ( 0.061 0.000 1.933) 1.934 3.940 ( 3.906 -0.000 -2.060) 4.416 4.001 ( -0.573 0.000 6.303) 6.329 4.051 ( -0.340 0.000 2.070) 2.098 4.074 ( 0.583 0.000 2.791) 2.851 4.287 ( -2.362 -0.000 -3.524) 4.242 4.648 ( 0.726 -0.000 -1.320) 1.507 4.704 ( 2.671 -0.000 -3.528) 4.425 4.853 ( -1.267 -0.000 0.029) 1.268 4.858 ( -0.536 0.000 1.516) 1.608 5.234 ( 0.488 0.000 0.946) 1.065 5.344 ( 1.812 -0.000 -3.497) 3.939 5.526 ( -4.172 -0.000 -0.432) 4.194 5.597 ( -0.347 0.000 1.665) 1.701 5.622 ( 0.827 -0.000 -1.376) 1.606 5.677 ( -0.885 -0.000 -0.402) 0.972 5.769 ( -1.843 0.000 1.461) 2.352 5.821 ( 1.923 -0.000 -1.174) 2.253 5.856 ( -1.721 -0.000 -0.813) 1.903 5.931 ( 0.360 0.000 1.263) 1.314 5.961 ( -1.601 -0.000 -0.253) 1.621 6.060 ( -0.862 -0.000 -1.271) 1.535 6.150 ( -4.624 -0.000 0.469) 4.648 6.205 ( -4.914 -0.000 0.318) 4.924 6.248 ( -0.475 -0.000 0.048) 0.477 6.259 ( 0.078 0.000 0.886) 0.889 6.442 ( -5.022 0.000 3.595) 6.176 6.503 ( -1.189 0.000 0.429) 1.264 6.554 ( -8.889 -0.000 -3.043) 9.395 6.650 ( -8.091 -0.000 -2.977) 8.621 6.706 ( -3.753 -0.000 -0.891) 3.857 6.723 ( -2.894 -0.000 -0.663) 2.969 6.801 ( -0.470 0.000 1.889) 1.947 6.875 ( -0.011 0.000 3.886) 3.886 6.914 ( -1.871 0.000 0.674) 1.988 6.938 ( 0.415 0.000 3.180) 3.207 7.072 ( -3.004 -0.000 -0.661) 3.075 7.129 ( -2.715 0.000 1.151) 2.949 7.173 ( -0.626 -0.000 -3.115) 3.177 7.191 ( -2.764 -0.000 -1.528) 3.158 7.254 ( 0.517 -0.000 -3.262) 3.302 7.306 ( 2.521 0.000 0.199) 2.528 7.315 ( 1.677 -0.000 -1.243) 2.088 7.354 ( 4.133 -0.000 -3.297) 5.286 7.506 ( 0.894 0.000 3.002) 3.132 7.626 ( 1.216 0.000 1.379) 1.839 7.688 ( 2.922 0.000 1.176) 3.149 7.745 ( 9.403 0.000 -1.004) 9.457 7.770 ( 4.672 0.000 -0.115) 4.674 7.821 ( 5.546 0.000 2.791) 6.209 7.961 ( 3.064 -0.000 -2.065) 3.695 7.992 ( 5.496 0.000 -0.234) 5.501 8.146 ( -3.095 -0.000 -1.085) 3.280 8.244 ( -2.468 0.000 1.772) 3.038 8.285 ( 5.075 0.000 3.352) 6.082 8.338 ( 1.904 0.000 2.227) 2.930 8.379 ( 3.946 0.000 -0.279) 3.956 8.484 ( 1.679 -0.000 -1.803) 2.464 8.580 ( -1.576 0.000 3.441) 3.784 8.610 ( -1.994 -0.000 0.055) 1.994 8.703 ( 1.670 0.000 0.141) 1.676 8.753 ( 1.110 0.000 0.036) 1.110 8.890 ( -1.242 -0.000 -0.235) 1.264 9.008 ( -3.295 -0.000 -2.777) 4.309 9.063 ( -4.392 0.000 2.038) 4.842 9.130 ( -3.462 0.000 1.480) 3.765 9.165 ( -0.814 -0.000 -0.765) 1.117 9.191 ( -3.719 0.000 0.875) 3.821 9.221 ( -3.830 -0.000 -0.121) 3.832 9.245 ( -0.412 -0.000 -1.557) 1.610 9.321 ( 2.821 0.000 1.165) 3.052 9.396 ( 1.769 -0.000 -1.626) 2.403 9.410 ( 2.123 -0.000 -1.812) 2.791 9.459 ( 1.410 -0.000 -1.023) 1.742 9.505 ( 2.485 -0.000 -1.560) 2.934 9.520 ( 3.794 0.000 0.125) 3.796 9.843 ( -3.650 0.000 0.691) 3.715 9.863 ( -3.271 0.000 0.877) 3.387 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( -0.000 8.572 -0.000) 8.572 1.539 ( 0.000 11.998 0.000) 11.998 1.620 ( 0.000 7.267 0.000) 7.267 1.678 ( 0.000 3.683 0.000) 3.683 1.783 ( 0.000 2.740 0.000) 2.740 1.814 ( 0.000 1.638 0.000) 1.638 1.908 ( 0.000 0.003 -0.000) 0.003 1.920 ( -0.000 -0.418 0.000) 0.418 2.000 ( 0.000 -2.141 -0.000) 2.141 2.007 ( 0.000 0.703 0.000) 0.703 2.108 ( 0.000 -4.761 -0.000) 4.761 2.146 ( -0.000 -7.261 0.000) 7.261 2.257 ( 0.000 3.350 0.000) 3.350 2.312 ( 0.000 -2.501 0.000) 2.501 2.390 ( -0.000 4.585 0.000) 4.585 2.401 ( 0.000 -2.903 -0.000) 2.903 2.513 ( 0.000 -0.119 -0.000) 0.119 2.544 ( 0.000 5.983 0.000) 5.983 2.646 ( 0.000 3.147 0.000) 3.147 2.691 ( 0.000 -2.763 -0.000) 2.763 2.780 ( 0.000 2.351 0.000) 2.351 2.786 ( 0.000 2.624 -0.000) 2.624 2.827 ( -0.000 5.286 -0.000) 5.286 2.866 ( 0.000 0.296 0.000) 0.296 2.928 ( 0.000 -2.288 -0.000) 2.288 2.990 ( 0.000 0.513 0.000) 0.513 3.022 ( 0.000 -2.126 0.000) 2.126 3.055 ( 0.000 -1.810 -0.000) 1.810 3.122 ( 0.000 2.845 0.000) 2.845 3.174 ( 0.000 1.957 0.000) 1.957 3.252 ( -0.000 0.190 0.000) 0.190 3.287 ( 0.000 1.572 -0.000) 1.572 3.327 ( 0.000 4.662 0.000) 4.662 3.356 ( 0.000 3.082 0.000) 3.082 3.428 ( 0.000 6.023 0.000) 6.023 3.586 ( 0.000 2.255 -0.000) 2.255 3.597 ( 0.000 2.031 0.000) 2.031 3.616 ( 0.000 1.909 -0.000) 1.909 3.697 ( 0.000 1.578 0.000) 1.578 3.703 ( -0.000 -0.366 -0.000) 0.366 3.757 ( 0.000 0.681 -0.000) 0.681 3.801 ( 0.000 1.012 0.000) 1.012 3.903 ( 0.000 -2.702 -0.000) 2.702 3.911 ( 0.000 1.310 0.000) 1.310 3.925 ( -0.000 -0.476 0.000) 0.476 3.962 ( 0.000 -2.657 0.000) 2.657 4.072 ( 0.000 -4.357 0.000) 4.357 4.139 ( -0.000 -2.525 0.000) 2.525 4.641 ( 0.000 0.039 0.000) 0.039 4.670 ( 0.000 -1.173 0.000) 1.173 4.924 ( 0.000 3.908 0.000) 3.908 4.941 ( 0.000 2.810 0.000) 2.810 5.188 ( 0.000 -3.914 0.000) 3.914 5.204 ( 0.000 -3.278 0.000) 3.278 5.238 ( 0.000 -4.076 0.000) 4.076 5.302 ( 0.000 -7.866 0.000) 7.866 5.598 ( 0.000 -2.616 0.000) 2.616 5.620 ( 0.000 -3.424 0.000) 3.424 5.735 ( 0.000 1.069 0.000) 1.069 5.736 ( -0.000 0.274 -0.000) 0.274 5.835 ( 0.000 -1.757 0.000) 1.757 5.859 ( 0.000 -4.856 0.000) 4.856 5.900 ( 0.000 0.652 0.000) 0.652 5.929 ( 0.000 1.752 0.000) 1.752 6.067 ( 0.000 1.057 0.000) 1.057 6.098 ( 0.000 -2.750 -0.000) 2.750 6.131 ( 0.000 -1.457 0.000) 1.457 6.158 ( 0.000 -5.073 0.000) 5.073 6.213 ( 0.000 -1.851 0.000) 1.851 6.251 ( 0.000 -4.674 0.000) 4.674 6.275 ( 0.000 -3.789 0.000) 3.789 6.291 ( 0.000 -4.143 0.000) 4.143 6.495 ( 0.000 0.874 0.000) 0.874 6.571 ( 0.000 -1.609 0.000) 1.609 6.584 ( 0.000 0.893 -0.000) 0.893 6.727 ( 0.000 -4.138 0.000) 4.138 6.837 ( 0.000 -2.241 -0.000) 2.241 6.838 ( -0.000 -0.255 0.000) 0.255 7.016 ( 0.000 -0.412 0.000) 0.412 7.050 ( 0.000 -2.468 -0.000) 2.468 7.271 ( 0.000 2.956 0.000) 2.956 7.282 ( 0.000 2.313 -0.000) 2.313 7.316 ( 0.000 0.828 0.000) 0.828 7.352 ( 0.000 0.256 0.000) 0.256 7.410 ( 0.000 0.482 0.000) 0.482 7.473 ( 0.000 -0.070 0.000) 0.070 7.610 ( 0.000 1.587 0.000) 1.587 7.708 ( 0.000 -2.445 -0.000) 2.445 7.918 ( 0.000 3.520 0.000) 3.520 7.981 ( 0.000 3.285 0.000) 3.285 8.132 ( 0.000 3.380 0.000) 3.380 8.145 ( -0.000 9.702 -0.000) 9.702 8.231 ( 0.000 2.880 -0.000) 2.880 8.301 ( 0.000 11.215 0.000) 11.215 8.334 ( 0.000 3.665 0.000) 3.665 8.364 ( 0.000 1.246 0.000) 1.246 8.436 ( -0.000 -1.706 0.000) 1.706 8.437 ( 0.000 2.506 -0.000) 2.506 8.542 ( -0.000 -0.010 0.000) 0.010 8.544 ( 0.000 0.593 -0.000) 0.593 8.594 ( 0.000 3.995 -0.000) 3.995 8.617 ( -0.000 2.071 0.000) 2.071 8.719 ( 0.000 -2.692 0.000) 2.692 8.728 ( 0.000 3.171 -0.000) 3.171 8.766 ( 0.000 -4.892 -0.000) 4.892 8.821 ( 0.000 -2.720 0.000) 2.720 8.836 ( 0.000 -4.347 0.000) 4.347 8.877 ( -0.000 -4.839 0.000) 4.839 9.026 ( 0.000 -1.275 0.000) 1.275 9.120 ( 0.000 -3.646 0.000) 3.646 9.150 ( 0.000 -1.660 0.000) 1.660 9.186 ( 0.000 -1.467 0.000) 1.467 9.251 ( 0.000 0.048 -0.000) 0.048 9.283 ( 0.000 -2.495 0.000) 2.495 9.482 ( 0.000 0.460 0.000) 0.460 9.506 ( 0.000 -0.690 0.000) 0.690 9.639 ( 0.000 1.388 0.000) 1.388 9.682 ( -0.000 -0.281 -0.000) 0.281 9.688 ( 0.000 0.251 0.000) 0.251 9.702 ( -0.000 -0.793 0.000) 0.793 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 11.521 7.707 -0.000) 13.861 1.420 ( 5.939 -5.999 -0.000) 8.441 1.439 ( 5.966 13.595 0.000) 14.847 1.630 ( 2.084 -6.980 -0.000) 7.285 1.690 ( 5.877 -5.358 -0.000) 7.953 1.763 ( 2.348 -6.119 -0.000) 6.555 1.892 ( -0.025 0.343 0.000) 0.344 1.920 ( -0.533 0.384 0.000) 0.657 1.963 ( 1.346 -0.481 -0.000) 1.429 2.079 ( -2.159 -1.013 0.000) 2.385 2.153 ( 3.099 4.143 0.000) 5.174 2.175 ( 1.043 2.777 0.000) 2.966 2.273 ( 1.083 3.957 0.000) 4.103 2.309 ( -0.592 0.045 0.000) 0.594 2.371 ( 0.627 -0.175 -0.000) 0.651 2.396 ( -1.057 0.680 0.000) 1.257 2.479 ( -2.718 1.213 0.000) 2.976 2.584 ( -2.223 1.196 0.000) 2.524 2.610 ( 0.499 2.305 0.000) 2.358 2.657 ( 1.436 10.145 0.000) 10.246 2.713 ( 0.265 -0.754 -0.000) 0.800 2.768 ( 0.835 -4.447 -0.000) 4.525 2.811 ( 1.191 0.962 -0.000) 1.531 2.880 ( -0.566 -1.319 -0.000) 1.435 2.945 ( 1.764 -5.138 -0.000) 5.432 2.962 ( 1.998 -2.310 -0.000) 3.054 2.996 ( 4.581 -0.378 -0.000) 4.596 3.040 ( -0.193 -0.150 0.000) 0.244 3.088 ( 3.441 -1.828 -0.000) 3.896 3.113 ( 1.682 2.222 0.000) 2.787 3.178 ( 0.585 -6.830 -0.000) 6.855 3.228 ( 3.997 0.947 -0.000) 4.107 3.297 ( 2.065 -1.748 -0.000) 2.706 3.354 ( -1.036 -2.583 -0.000) 2.783 3.384 ( -2.764 -1.896 0.000) 3.352 3.469 ( 3.769 -4.529 -0.000) 5.893 3.563 ( 2.068 0.389 -0.000) 2.104 3.614 ( 0.074 0.917 0.000) 0.920 3.660 ( 1.914 -3.653 -0.000) 4.124 3.676 ( 1.882 4.888 0.000) 5.238 3.741 ( 1.173 1.014 -0.000) 1.550 3.783 ( 1.750 5.058 0.000) 5.352 3.885 ( -0.009 -0.629 -0.000) 0.629 3.903 ( 0.315 1.533 0.000) 1.565 3.998 ( -3.950 0.059 0.000) 3.951 4.062 ( -2.206 1.858 0.000) 2.884 4.096 ( -2.253 3.798 0.000) 4.417 4.179 ( -0.124 -4.038 -0.000) 4.040 4.649 ( -0.776 -0.027 0.000) 0.776 4.700 ( -1.751 -0.664 0.000) 1.873 4.835 ( 4.455 -0.549 -0.000) 4.489 4.879 ( 2.804 1.196 -0.000) 3.048 5.276 ( -3.221 0.289 0.000) 3.234 5.317 ( -3.395 -0.731 0.000) 3.473 5.320 ( -7.268 -1.019 0.000) 7.339 5.453 ( -6.741 0.951 0.000) 6.807 5.650 ( -2.009 -0.577 0.000) 2.090 5.665 ( -1.395 -1.492 -0.000) 2.042 5.715 ( -0.052 0.209 0.000) 0.216 5.769 ( 1.063 2.007 0.000) 2.271 5.797 ( 3.026 -0.071 -0.000) 3.027 5.846 ( 1.044 -1.015 -0.000) 1.456 5.935 ( -1.932 1.324 0.000) 2.343 6.014 ( -3.519 0.488 0.000) 3.553 6.061 ( 0.123 1.154 0.000) 1.161 6.134 ( -3.740 -0.368 0.000) 3.758 6.208 ( -3.806 -3.281 0.000) 5.025 6.248 ( -3.340 1.584 0.000) 3.697 6.283 ( -2.740 -0.122 0.000) 2.743 6.301 ( -1.239 -3.241 -0.000) 3.470 6.341 ( -1.617 1.950 0.000) 2.533 6.387 ( -4.653 -0.104 0.000) 4.654 6.548 ( -6.315 -1.041 0.000) 6.400 6.614 ( -2.604 1.827 0.000) 3.181 6.630 ( -5.206 -1.087 0.000) 5.318 6.818 ( -3.667 -2.866 0.000) 4.654 6.826 ( -3.421 2.462 0.000) 4.214 6.929 ( -3.576 -0.152 0.000) 3.579 7.029 ( 0.057 0.431 0.000) 0.435 7.074 ( 1.783 1.129 -0.000) 2.111 7.177 ( 2.465 -0.342 -0.000) 2.488 7.235 ( 2.903 2.543 -0.000) 3.860 7.281 ( -1.969 -2.772 -0.000) 3.400 7.377 ( 1.608 0.438 -0.000) 1.666 7.419 ( 1.387 -2.179 -0.000) 2.583 7.466 ( 3.257 3.696 0.000) 4.926 7.501 ( 2.606 -3.055 -0.000) 4.016 7.774 ( 1.750 3.957 0.000) 4.327 7.833 ( 4.253 -1.970 -0.000) 4.687 7.878 ( 4.319 2.155 -0.000) 4.826 7.959 ( 8.216 -5.765 -0.000) 10.037 8.025 ( 3.522 5.318 0.000) 6.379 8.089 ( 6.954 0.415 -0.000) 6.966 8.186 ( 5.615 -3.456 -0.000) 6.593 8.280 ( 1.289 1.758 0.000) 2.180 8.307 ( -0.849 -2.514 -0.000) 2.654 8.368 ( 1.289 1.943 0.000) 2.332 8.461 ( 1.805 -1.319 -0.000) 2.235 8.476 ( 4.443 1.494 -0.000) 4.687 8.558 ( 0.606 -3.791 -0.000) 3.839 8.564 ( -0.164 3.414 0.000) 3.418 8.592 ( 0.546 7.126 0.000) 7.147 8.660 ( 2.198 -6.944 -0.000) 7.284 8.780 ( -3.139 1.605 0.000) 3.525 8.830 ( -1.639 -0.668 0.000) 1.770 8.889 ( -1.666 0.300 0.000) 1.693 8.909 ( -1.523 -2.200 -0.000) 2.676 8.926 ( -2.791 3.689 0.000) 4.626 9.080 ( -1.917 1.071 0.000) 2.196 9.156 ( -0.338 -2.599 -0.000) 2.621 9.204 ( -2.714 1.363 0.000) 3.037 9.221 ( -1.043 -0.022 0.000) 1.043 9.250 ( -1.017 -1.083 -0.000) 1.486 9.349 ( -3.295 -0.424 0.000) 3.322 9.473 ( 0.146 0.059 -0.000) 0.158 9.532 ( -1.519 -1.527 -0.000) 2.154 9.609 ( 1.548 1.276 -0.000) 2.006 9.682 ( -0.563 1.999 0.000) 2.077 9.697 ( -0.737 -1.935 -0.000) 2.070 9.720 ( -0.386 -0.277 0.000) 0.475 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 7.683 -9.281 -0.000) 12.048 1.439 ( 9.281 -7.683 -0.000) 12.048 1.614 ( 5.939 -8.442 0.000) 10.322 1.614 ( 8.442 -5.939 0.000) 10.322 1.760 ( -3.654 -4.396 -0.000) 5.716 1.760 ( 4.396 3.654 -0.000) 5.716 1.903 ( -6.437 -5.170 0.000) 8.256 1.903 ( 5.170 6.437 0.000) 8.256 2.005 ( -4.054 0.895 0.000) 4.152 2.005 ( -0.895 4.054 0.000) 4.152 2.199 ( -4.445 0.964 0.000) 4.549 2.199 ( -0.964 4.445 0.000) 4.549 2.284 ( -3.182 -1.429 0.000) 3.488 2.284 ( 1.429 3.182 0.000) 3.488 2.391 ( -1.215 -1.846 0.000) 2.210 2.391 ( 1.846 1.215 0.000) 2.210 2.547 ( 0.334 -5.692 0.000) 5.702 2.547 ( 5.692 -0.334 0.000) 5.702 2.662 ( 2.408 -3.009 0.000) 3.854 2.662 ( 3.009 -2.408 0.000) 3.854 2.729 ( 1.504 -4.679 0.000) 4.915 2.729 ( 4.679 -1.504 0.000) 4.915 2.855 ( 0.059 -0.219 0.000) 0.227 2.855 ( 0.219 -0.059 0.000) 0.227 2.916 ( -0.544 -4.508 0.000) 4.540 2.916 ( 4.508 0.544 0.000) 4.540 3.017 ( -0.463 -2.560 -0.000) 2.601 3.017 ( 2.560 0.463 -0.000) 2.601 3.139 ( 2.507 -4.838 -0.000) 5.450 3.139 ( 4.838 -2.507 -0.000) 5.450 3.207 ( 0.775 -5.829 0.000) 5.880 3.207 ( 5.829 -0.775 0.000) 5.880 3.287 ( -0.959 -0.415 0.000) 1.045 3.287 ( 0.415 0.959 0.000) 1.045 3.495 ( -4.261 -5.011 0.000) 6.577 3.495 ( 5.011 4.261 0.000) 6.577 3.569 ( 0.207 -3.271 0.000) 3.278 3.569 ( 3.271 -0.207 0.000) 3.278 3.694 ( -0.292 -3.282 0.000) 3.295 3.694 ( 3.282 0.292 0.000) 3.295 3.799 ( -2.182 0.951 0.000) 2.380 3.799 ( -0.951 2.182 0.000) 2.380 3.926 ( -2.728 0.246 0.000) 2.739 3.926 ( -0.246 2.728 0.000) 2.739 4.011 ( -3.887 -1.996 0.000) 4.369 4.011 ( 1.996 3.887 0.000) 4.369 4.111 ( -1.964 1.773 0.000) 2.646 4.111 ( -1.773 1.964 0.000) 2.646 4.660 ( -1.008 -0.057 0.000) 1.010 4.660 ( 0.057 1.008 0.000) 1.010 4.918 ( 0.619 -2.764 -0.000) 2.832 4.918 ( 2.764 -0.619 -0.000) 2.832 5.201 ( -2.086 0.653 0.000) 2.186 5.201 ( -0.653 2.086 0.000) 2.186 5.335 ( -6.876 3.842 0.000) 7.877 5.335 ( -3.842 6.876 0.000) 7.877 5.620 ( -1.615 1.531 0.000) 2.225 5.620 ( -1.531 1.615 0.000) 2.225 5.765 ( -1.724 -1.275 0.000) 2.144 5.765 ( 1.275 1.724 0.000) 2.144 5.871 ( -5.994 0.950 0.000) 6.068 5.871 ( -0.950 5.994 0.000) 6.068 5.930 ( -1.676 0.261 0.000) 1.696 5.930 ( -0.261 1.676 0.000) 1.696 6.090 ( -1.403 -1.693 0.000) 2.199 6.090 ( 1.693 1.403 0.000) 2.199 6.174 ( -2.084 -1.984 0.000) 2.878 6.174 ( 1.984 2.084 0.000) 2.878 6.208 ( -4.693 3.889 0.000) 6.095 6.208 ( -3.889 4.693 0.000) 6.095 6.356 ( -4.872 4.594 0.000) 6.696 6.356 ( -4.594 4.872 0.000) 6.696 6.520 ( -2.252 -1.097 0.000) 2.505 6.520 ( 1.097 2.252 0.000) 2.505 6.675 ( -2.981 -0.898 0.000) 3.113 6.675 ( 0.898 2.981 0.000) 3.113 6.855 ( -3.270 2.007 0.000) 3.837 6.855 ( -2.007 3.270 0.000) 3.837 7.054 ( -2.928 0.384 0.000) 2.953 7.054 ( -0.384 2.928 0.000) 2.953 7.215 ( 2.400 -3.275 0.000) 4.060 7.215 ( 3.275 -2.400 0.000) 4.060 7.353 ( -1.317 -2.273 0.000) 2.627 7.353 ( 2.273 1.317 0.000) 2.627 7.459 ( 0.252 -2.938 0.000) 2.949 7.459 ( 2.938 -0.252 0.000) 2.949 7.656 ( -6.058 -4.345 0.000) 7.455 7.656 ( 4.345 6.058 0.000) 7.455 7.934 ( 2.621 -3.558 0.000) 4.420 7.934 ( 3.558 -2.621 0.000) 4.420 8.083 ( 4.125 -8.849 0.000) 9.764 8.083 ( 8.849 -4.125 0.000) 9.764 8.206 ( 2.576 -4.232 0.000) 4.955 8.206 ( 4.232 -2.576 0.000) 4.955 8.279 ( 0.592 -5.131 -0.000) 5.165 8.279 ( 5.131 -0.592 -0.000) 5.165 8.422 ( -1.240 -3.443 0.000) 3.660 8.422 ( 3.443 1.240 0.000) 3.660 8.514 ( 0.878 -3.288 -0.000) 3.403 8.514 ( 3.288 -0.878 -0.000) 3.403 8.626 ( 1.097 -2.572 0.000) 2.796 8.626 ( 2.572 -1.097 0.000) 2.796 8.764 ( -2.130 1.910 0.000) 2.861 8.764 ( -1.910 2.130 0.000) 2.861 8.799 ( -4.367 0.209 0.000) 4.372 8.799 ( -0.209 4.367 0.000) 4.372 8.907 ( -6.193 2.908 0.000) 6.842 8.907 ( -2.908 6.193 0.000) 6.842 9.093 ( -0.863 0.495 0.000) 0.995 9.093 ( -0.495 0.863 0.000) 0.995 9.176 ( -3.454 -0.377 0.000) 3.475 9.176 ( 0.377 3.454 0.000) 3.475 9.285 ( -2.850 0.039 0.000) 2.850 9.285 ( -0.039 2.850 0.000) 2.850 9.479 ( 0.523 -1.155 0.000) 1.268 9.479 ( 1.155 -0.523 0.000) 1.268 9.639 ( 1.505 -2.196 0.000) 2.662 9.639 ( 2.196 -1.505 0.000) 2.662 9.720 ( -2.502 1.345 0.000) 2.840 9.720 ( -1.345 2.502 0.000) 2.840 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -9.572 -0.000 0.000) 9.572 1.360 ( 9.273 0.000 -0.000) 9.273 1.375 ( -16.929 -0.000 0.000) 16.929 1.597 ( 2.581 0.000 -0.000) 2.581 1.623 ( 11.576 0.000 -0.000) 11.576 1.741 ( 6.869 0.000 -0.000) 6.869 1.884 ( -3.755 -0.000 0.000) 3.755 1.932 ( 0.519 0.000 -0.000) 0.519 1.947 ( 1.691 0.000 -0.000) 1.691 2.107 ( -4.293 -0.000 0.000) 4.293 2.120 ( -3.600 -0.000 0.000) 3.600 2.172 ( -1.767 -0.000 0.000) 1.767 2.197 ( -2.422 -0.000 0.000) 2.422 2.340 ( -1.896 -0.000 0.000) 1.896 2.380 ( 1.706 0.000 -0.000) 1.706 2.395 ( -0.709 -0.000 0.000) 0.709 2.512 ( -5.035 -0.000 0.000) 5.035 2.613 ( 1.465 0.000 -0.000) 1.465 2.625 ( -3.928 -0.000 0.000) 3.928 2.653 ( -6.236 -0.000 0.000) 6.236 2.695 ( 2.200 0.000 -0.000) 2.200 2.784 ( 1.747 0.000 -0.000) 1.747 2.799 ( -0.002 -0.000 0.000) 0.002 2.848 ( 6.051 0.000 -0.000) 6.051 2.918 ( 8.498 0.000 -0.000) 8.498 2.937 ( -0.108 -0.000 0.000) 0.108 2.957 ( -7.545 -0.000 0.000) 7.545 3.048 ( 1.640 0.000 -0.000) 1.640 3.067 ( 3.334 0.000 -0.000) 3.334 3.093 ( -1.717 -0.000 0.000) 1.717 3.115 ( 7.223 0.000 -0.000) 7.223 3.236 ( -1.597 -0.000 0.000) 1.597 3.251 ( 2.723 0.000 -0.000) 2.723 3.358 ( 2.695 0.000 -0.000) 2.695 3.430 ( 7.221 0.000 -0.000) 7.221 3.465 ( -4.315 -0.000 0.000) 4.315 3.506 ( 1.474 0.000 -0.000) 1.474 3.630 ( 0.854 0.000 -0.000) 0.854 3.634 ( 2.663 0.000 -0.000) 2.663 3.648 ( -3.040 -0.000 0.000) 3.040 3.731 ( -1.855 -0.000 0.000) 1.855 3.763 ( -6.521 -0.000 0.000) 6.521 3.882 ( 0.048 0.000 -0.000) 0.048 3.899 ( -1.437 -0.000 0.000) 1.437 4.048 ( -0.302 -0.000 0.000) 0.302 4.080 ( -1.574 -0.000 0.000) 1.574 4.118 ( -3.728 -0.000 0.000) 3.728 4.177 ( 4.547 0.000 -0.000) 4.547 4.662 ( 0.133 0.000 -0.000) 0.133 4.736 ( 1.722 0.000 -0.000) 1.722 4.767 ( -0.566 -0.000 0.000) 0.566 4.846 ( -1.076 -0.000 0.000) 1.076 5.311 ( -2.093 -0.000 0.000) 2.093 5.357 ( 3.037 0.000 -0.000) 3.037 5.408 ( 2.797 0.000 -0.000) 2.797 5.564 ( -3.536 -0.000 0.000) 3.536 5.634 ( -0.152 -0.000 0.000) 0.152 5.677 ( 1.022 0.000 -0.000) 1.022 5.723 ( 3.541 0.000 -0.000) 3.541 5.733 ( -0.632 -0.000 0.000) 0.632 5.768 ( -2.024 -0.000 0.000) 2.024 5.838 ( 1.046 0.000 -0.000) 1.046 5.970 ( -2.029 -0.000 0.000) 2.029 6.026 ( -0.239 -0.000 0.000) 0.239 6.053 ( -1.527 -0.000 0.000) 1.527 6.200 ( 3.220 0.000 -0.000) 3.220 6.254 ( -1.155 -0.000 0.000) 1.155 6.275 ( -0.135 -0.000 0.000) 0.135 6.298 ( 1.700 0.000 -0.000) 1.700 6.340 ( 1.039 0.000 -0.000) 1.039 6.344 ( -0.909 -0.000 0.000) 0.909 6.457 ( -0.651 -0.000 0.000) 0.651 6.633 ( -1.145 -0.000 0.000) 1.145 6.640 ( 0.725 0.000 -0.000) 0.725 6.724 ( 1.215 0.000 -0.000) 1.215 6.842 ( 0.599 0.000 -0.000) 0.599 6.943 ( -1.619 -0.000 0.000) 1.619 6.958 ( -0.613 -0.000 0.000) 0.613 7.010 ( -0.422 -0.000 0.000) 0.422 7.020 ( -1.191 -0.000 0.000) 1.191 7.145 ( 0.535 0.000 -0.000) 0.535 7.192 ( -0.285 -0.000 0.000) 0.285 7.332 ( -0.331 -0.000 0.000) 0.331 7.348 ( -0.401 -0.000 0.000) 0.401 7.394 ( 7.248 0.000 -0.000) 7.248 7.411 ( -0.786 -0.000 0.000) 0.786 7.480 ( -1.659 -0.000 0.000) 1.659 7.705 ( -2.310 -0.000 0.000) 2.310 7.777 ( -0.311 -0.000 0.000) 0.311 7.816 ( 1.934 0.000 -0.000) 1.934 7.914 ( 3.227 0.000 -0.000) 3.227 7.970 ( -6.458 -0.000 0.000) 6.458 8.028 ( -0.107 -0.000 0.000) 0.107 8.123 ( 3.992 0.000 -0.000) 3.992 8.258 ( -4.294 -0.000 0.000) 4.294 8.337 ( 1.527 0.000 -0.000) 1.527 8.349 ( -1.036 -0.000 0.000) 1.036 8.422 ( -4.897 -0.000 0.000) 4.897 8.437 ( 2.384 0.000 -0.000) 2.384 8.554 ( 5.079 0.000 -0.000) 5.079 8.560 ( -7.059 -0.000 0.000) 7.059 8.593 ( -1.998 -0.000 0.000) 1.998 8.636 ( 8.140 0.000 -0.000) 8.140 8.815 ( -2.679 -0.000 0.000) 2.679 8.845 ( -0.807 -0.000 0.000) 0.807 8.886 ( 1.064 0.000 -0.000) 1.064 8.936 ( 1.966 0.000 -0.000) 1.966 8.959 ( -3.909 -0.000 0.000) 3.909 9.102 ( 0.360 0.000 -0.000) 0.360 9.153 ( 1.174 0.000 -0.000) 1.174 9.219 ( -5.154 -0.000 0.000) 5.154 9.229 ( 5.067 0.000 -0.000) 5.067 9.281 ( 0.252 0.000 -0.000) 0.252 9.388 ( 0.764 0.000 -0.000) 0.764 9.472 ( -0.118 -0.000 0.000) 0.118 9.558 ( 0.820 0.000 -0.000) 0.820 9.582 ( 0.827 0.000 -0.000) 0.827 9.689 ( -3.580 -0.000 0.000) 3.580 9.709 ( 4.206 0.000 -0.000) 4.206 9.723 ( -1.611 -0.000 0.000) 1.611 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.000 0.000 24.731) 24.731 0.520 ( 0.000 0.000 24.731) 24.731 0.996 ( 0.000 0.000 47.253) 47.253 1.419 ( -0.000 -0.000 -18.477) 18.477 1.419 ( -0.000 -0.000 -18.477) 18.477 1.853 ( 0.000 0.000 0.859) 0.859 1.949 ( -0.000 -0.000 -3.171) 3.171 1.952 ( 0.000 0.000 4.573) 4.573 1.952 ( 0.000 0.000 4.573) 4.573 2.151 ( 0.000 0.000 1.209) 1.209 2.202 ( 0.000 0.000 4.991) 4.991 2.202 ( 0.000 0.000 4.991) 4.991 2.232 ( 0.000 0.000 1.191) 1.191 2.296 ( -0.000 -0.000 -0.057) 0.057 2.352 ( -0.000 -0.000 -4.947) 4.947 2.416 ( 0.000 0.000 1.016) 1.016 2.426 ( -0.000 -0.000 -3.285) 3.285 2.426 ( -0.000 -0.000 -3.285) 3.285 2.438 ( -0.000 -0.000 -0.669) 0.669 2.584 ( -0.000 -0.000 -2.876) 2.876 2.584 ( -0.000 -0.000 -2.876) 2.876 2.593 ( 0.000 0.000 6.075) 6.075 2.624 ( -0.000 -0.000 -12.161) 12.161 2.649 ( -0.000 -0.000 -0.817) 0.817 2.649 ( -0.000 -0.000 -0.817) 0.817 2.931 ( -0.000 -0.000 -12.989) 12.989 2.969 ( 0.000 0.000 3.717) 3.717 2.969 ( 0.000 0.000 3.717) 3.717 3.018 ( -0.000 -0.000 -8.003) 8.003 3.092 ( -0.000 -0.000 -3.644) 3.644 3.167 ( 0.000 0.000 9.009) 9.009 3.167 ( 0.000 0.000 9.009) 9.009 3.287 ( -0.000 -0.000 -6.523) 6.523 3.287 ( -0.000 -0.000 -6.523) 6.523 3.511 ( 0.000 0.000 1.653) 1.653 3.555 ( -0.000 -0.000 -3.048) 3.048 3.623 ( -0.000 -0.000 -1.912) 1.912 3.623 ( -0.000 -0.000 -1.912) 1.912 3.682 ( 0.000 0.000 4.423) 4.423 3.786 ( 0.000 0.000 5.649) 5.649 3.812 ( -0.000 -0.000 -2.026) 2.026 3.812 ( -0.000 -0.000 -2.026) 2.026 3.839 ( 0.000 0.000 1.494) 1.494 3.918 ( -0.000 -0.000 -3.434) 3.434 4.006 ( 0.000 0.000 9.462) 9.462 4.048 ( 0.000 0.000 3.348) 3.348 4.048 ( 0.000 0.000 3.348) 3.348 4.315 ( -0.000 -0.000 -3.909) 3.909 4.639 ( -0.000 -0.000 -1.627) 1.627 4.639 ( -0.000 -0.000 -1.627) 1.627 4.862 ( 0.000 0.000 1.044) 1.044 4.862 ( 0.000 0.000 1.044) 1.044 5.230 ( 0.000 0.000 1.373) 1.373 5.338 ( -0.000 -0.000 -2.590) 2.590 5.585 ( 0.000 0.000 3.326) 3.326 5.592 ( -0.000 -0.000 -0.662) 0.662 5.592 ( -0.000 -0.000 -0.662) 0.662 5.691 ( -0.000 -0.000 -0.672) 0.672 5.786 ( 0.000 0.000 2.101) 2.101 5.786 ( 0.000 0.000 2.101) 2.101 5.857 ( 0.000 0.000 1.065) 1.065 5.977 ( 0.000 0.000 0.008) 0.008 5.977 ( 0.000 0.000 0.008) 0.008 6.006 ( -0.000 -0.000 -4.965) 4.965 6.252 ( 0.000 0.000 1.560) 1.560 6.252 ( 0.000 0.000 1.560) 1.560 6.262 ( 0.000 0.000 0.416) 0.416 6.262 ( 0.000 0.000 0.416) 0.416 6.520 ( 0.000 0.000 0.452) 0.452 6.520 ( 0.000 0.000 0.452) 0.452 6.712 ( -0.000 -0.000 -4.720) 4.720 6.712 ( -0.000 -0.000 -4.720) 4.720 6.725 ( 0.000 0.000 2.251) 2.251 6.747 ( 0.000 0.000 4.684) 4.684 6.780 ( -0.000 -0.000 -0.758) 0.758 6.908 ( 0.000 0.000 0.756) 0.756 6.935 ( 0.000 0.000 3.868) 3.868 6.935 ( 0.000 0.000 3.868) 3.868 7.115 ( -0.000 -0.000 -1.044) 1.044 7.173 ( 0.000 0.000 2.163) 2.163 7.206 ( -0.000 -0.000 -5.735) 5.735 7.252 ( -0.000 -0.000 -2.888) 2.888 7.252 ( -0.000 -0.000 -2.888) 2.888 7.264 ( -0.000 -0.000 -0.932) 0.932 7.264 ( -0.000 -0.000 -0.932) 0.932 7.292 ( -0.000 -0.000 -2.547) 2.547 7.474 ( 0.000 0.000 2.274) 2.274 7.586 ( -0.000 -0.000 -0.282) 0.282 7.641 ( 0.000 0.000 0.254) 0.254 7.692 ( -0.000 -0.000 -2.587) 2.587 7.718 ( 0.000 0.000 5.192) 5.192 7.718 ( 0.000 0.000 5.192) 5.192 7.937 ( -0.000 -0.000 -1.571) 1.571 7.937 ( -0.000 -0.000 -1.571) 1.571 8.187 ( 0.000 0.000 4.449) 4.449 8.241 ( 0.000 0.000 0.768) 0.768 8.296 ( -0.000 -0.000 -4.122) 4.122 8.296 ( -0.000 -0.000 -4.122) 4.122 8.331 ( 0.000 0.000 2.956) 2.956 8.461 ( -0.000 -0.000 -1.422) 1.422 8.581 ( 0.000 0.000 3.488) 3.488 8.615 ( 0.000 0.000 0.662) 0.662 8.691 ( -0.000 -0.000 -1.606) 1.606 8.796 ( -0.000 -0.000 -5.073) 5.073 8.906 ( -0.000 -0.000 -0.528) 0.528 9.051 ( -0.000 -0.000 -5.604) 5.604 9.147 ( 0.000 0.000 2.178) 2.178 9.147 ( 0.000 0.000 2.178) 2.178 9.164 ( 0.000 0.000 3.595) 3.595 9.234 ( 0.000 0.000 0.982) 0.982 9.240 ( -0.000 -0.000 -0.679) 0.679 9.240 ( -0.000 -0.000 -0.679) 0.679 9.263 ( 0.000 0.000 2.270) 2.270 9.350 ( -0.000 -0.000 -1.350) 1.350 9.395 ( 0.000 0.000 0.431) 0.431 9.461 ( -0.000 -0.000 -1.979) 1.979 9.474 ( 0.000 0.000 0.694) 0.694 9.474 ( 0.000 0.000 0.694) 0.694 9.880 ( 0.000 0.000 0.818) 0.818 9.919 ( -0.000 -0.000 -0.702) 0.702 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -1.886 -1.886 0.000) 2.668 1.671 ( 1.886 1.886 0.000) 2.668 1.724 ( -0.797 -0.797 0.000) 1.128 1.724 ( 0.797 0.797 0.000) 1.128 1.808 ( -1.273 -1.273 -0.000) 1.800 1.808 ( 1.273 1.273 -0.000) 1.800 1.911 ( -0.234 -0.234 0.000) 0.331 1.911 ( 0.234 0.234 0.000) 0.331 2.003 ( -1.121 -1.121 -0.000) 1.585 2.003 ( 1.121 1.121 -0.000) 1.585 2.027 ( -0.498 -0.498 0.000) 0.705 2.027 ( 0.498 0.498 0.000) 0.705 2.282 ( -0.046 -0.046 0.000) 0.065 2.282 ( 0.046 0.046 0.000) 0.065 2.406 ( -1.381 -1.381 -0.000) 1.954 2.406 ( 1.381 1.381 -0.000) 1.954 2.589 ( -3.981 -3.981 0.000) 5.629 2.589 ( 3.981 3.981 0.000) 5.629 2.656 ( -1.960 -1.960 0.000) 2.772 2.656 ( 1.960 1.960 0.000) 2.772 2.842 ( -1.407 -1.407 0.000) 1.990 2.842 ( 1.407 1.407 0.000) 1.990 2.849 ( -0.773 -0.773 -0.000) 1.093 2.849 ( 0.773 0.773 -0.000) 1.093 2.972 ( -2.537 -2.537 0.000) 3.588 2.972 ( 2.537 2.537 0.000) 3.588 2.981 ( -1.032 -1.032 -0.000) 1.459 2.981 ( 1.032 1.032 -0.000) 1.459 3.182 ( -1.307 -1.307 0.000) 1.849 3.182 ( 1.307 1.307 0.000) 1.849 3.266 ( -1.490 -1.490 -0.000) 2.108 3.266 ( 1.490 1.490 0.000) 2.108 3.426 ( -0.061 -0.061 0.000) 0.086 3.426 ( 0.061 0.061 0.000) 0.086 3.537 ( -3.534 -3.534 -0.000) 4.997 3.537 ( 3.534 3.534 -0.000) 4.997 3.652 ( -0.049 -0.049 -0.000) 0.069 3.652 ( 0.049 0.049 0.000) 0.069 3.661 ( -0.406 -0.406 0.000) 0.574 3.661 ( 0.406 0.406 0.000) 0.574 3.829 ( -1.435 -1.435 0.000) 2.029 3.829 ( 1.435 1.435 0.000) 2.029 3.852 ( -1.030 -1.030 0.000) 1.457 3.852 ( 1.030 1.030 0.000) 1.457 3.964 ( -1.666 -1.666 -0.000) 2.356 3.964 ( 1.666 1.666 -0.000) 2.356 4.051 ( -3.307 -3.307 0.000) 4.676 4.051 ( 3.307 3.307 0.000) 4.676 4.650 ( -0.499 -0.499 0.000) 0.706 4.650 ( 0.499 0.499 0.000) 0.706 4.973 ( -0.196 -0.196 0.000) 0.277 4.973 ( 0.196 0.196 0.000) 0.277 5.174 ( -0.165 -0.165 0.000) 0.234 5.174 ( 0.165 0.165 0.000) 0.234 5.183 ( -1.593 -1.593 0.000) 2.253 5.183 ( 1.593 1.593 0.000) 2.253 5.572 ( -0.402 -0.402 0.000) 0.569 5.572 ( 0.402 0.402 0.000) 0.569 5.750 ( -0.446 -0.446 0.000) 0.630 5.750 ( 0.446 0.446 0.000) 0.630 5.796 ( -0.433 -0.433 0.000) 0.612 5.796 ( 0.433 0.433 0.000) 0.612 5.941 ( -0.916 -0.916 0.000) 1.296 5.941 ( 0.916 0.916 0.000) 1.296 6.073 ( -0.415 -0.415 0.000) 0.587 6.073 ( 0.415 0.415 0.000) 0.587 6.098 ( -0.424 -0.424 0.000) 0.599 6.098 ( 0.424 0.424 0.000) 0.599 6.214 ( -0.983 -0.983 -0.000) 1.390 6.214 ( 0.983 0.983 0.000) 1.390 6.225 ( -1.337 -1.337 0.000) 1.891 6.225 ( 1.337 1.337 0.000) 1.891 6.534 ( -1.468 -1.468 0.000) 2.076 6.534 ( 1.468 1.468 0.000) 2.076 6.640 ( -2.673 -2.673 0.000) 3.780 6.640 ( 2.673 2.673 0.000) 3.780 6.827 ( -0.425 -0.425 0.000) 0.601 6.827 ( 0.425 0.425 0.000) 0.601 7.015 ( -0.540 -0.540 -0.000) 0.764 7.015 ( 0.540 0.540 -0.000) 0.764 7.303 ( -0.104 -0.104 0.000) 0.147 7.303 ( 0.104 0.104 0.000) 0.147 7.344 ( -0.502 -0.502 -0.000) 0.710 7.344 ( 0.502 0.502 -0.000) 0.710 7.441 ( -1.492 -1.492 0.000) 2.110 7.441 ( 1.492 1.492 0.000) 2.110 7.648 ( -1.740 -1.740 -0.000) 2.461 7.648 ( 1.740 1.740 -0.000) 2.461 7.984 ( -1.518 -1.518 0.000) 2.147 7.984 ( 1.518 1.518 0.000) 2.147 8.221 ( -2.372 -2.372 0.000) 3.355 8.221 ( 2.372 2.372 0.000) 3.355 8.329 ( -4.566 -4.566 0.000) 6.458 8.329 ( 4.566 4.566 0.000) 6.458 8.358 ( -0.604 -0.604 -0.000) 0.854 8.358 ( 0.604 0.604 -0.000) 0.854 8.512 ( -1.719 -1.719 0.000) 2.431 8.512 ( 1.719 1.719 0.000) 2.431 8.518 ( -0.047 -0.047 -0.000) 0.067 8.518 ( 0.047 0.047 -0.000) 0.067 8.665 ( -2.085 -2.085 -0.000) 2.948 8.665 ( 2.085 2.085 -0.000) 2.948 8.669 ( -1.940 -1.940 0.000) 2.744 8.669 ( 1.940 1.940 0.000) 2.744 8.782 ( -0.360 -0.360 -0.000) 0.509 8.782 ( 0.360 0.360 -0.000) 0.509 8.788 ( -1.112 -1.112 0.000) 1.573 8.788 ( 1.112 1.112 0.000) 1.573 9.040 ( -2.066 -2.066 0.000) 2.922 9.040 ( 2.066 2.066 0.000) 2.922 9.155 ( -0.897 -0.897 0.000) 1.268 9.155 ( 0.897 0.897 0.000) 1.268 9.254 ( -0.336 -0.336 0.000) 0.475 9.254 ( 0.336 0.336 0.000) 0.475 9.495 ( -0.400 -0.400 0.000) 0.566 9.495 ( 0.400 0.400 0.000) 0.566 9.666 ( -0.837 -0.837 0.000) 1.184 9.666 ( 0.837 0.837 0.000) 1.184 9.694 ( -0.140 -0.140 0.000) 0.198 9.694 ( 0.140 0.140 -0.000) 0.198 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 8.178 -8.414 -0.000) 11.734 1.290 ( 7.066 -5.578 -0.000) 9.002 1.419 ( 7.574 -10.271 -0.000) 12.762 1.495 ( 5.941 -9.928 -0.000) 11.570 1.688 ( 2.647 3.796 0.000) 4.628 1.799 ( 2.056 8.158 0.000) 8.413 1.850 ( -2.752 -0.823 0.000) 2.873 1.968 ( -1.154 2.943 0.000) 3.161 2.041 ( -2.456 0.893 0.000) 2.613 2.063 ( -0.348 4.686 0.000) 4.699 2.210 ( 3.151 0.809 -0.000) 3.253 2.226 ( -0.892 2.964 0.000) 3.095 2.284 ( -1.081 -1.546 -0.000) 1.886 2.321 ( 3.743 -0.260 -0.000) 3.752 2.376 ( -1.551 -0.851 0.000) 1.769 2.402 ( 0.113 -3.159 -0.000) 3.161 2.422 ( 0.945 -3.134 -0.000) 3.273 2.549 ( 4.897 -8.106 -0.000) 9.470 2.556 ( 1.189 -7.638 -0.000) 7.730 2.605 ( 0.919 -5.026 -0.000) 5.109 2.651 ( 1.308 -4.087 -0.000) 4.291 2.705 ( 1.939 -5.364 -0.000) 5.703 2.804 ( 3.643 -1.547 -0.000) 3.958 2.841 ( 1.224 -2.029 -0.000) 2.370 2.898 ( -1.310 -0.385 0.000) 1.365 2.910 ( 3.013 -1.163 -0.000) 3.230 2.962 ( 2.729 -1.346 -0.000) 3.042 2.987 ( 0.269 -3.395 -0.000) 3.406 3.061 ( 3.096 -1.984 -0.000) 3.677 3.089 ( 0.263 -2.441 -0.000) 2.455 3.176 ( 1.799 -0.162 -0.000) 1.806 3.209 ( -3.298 0.886 0.000) 3.415 3.268 ( 1.215 -3.010 -0.000) 3.246 3.326 ( -0.125 0.534 0.000) 0.548 3.425 ( 1.781 5.659 0.000) 5.933 3.435 ( 2.843 1.416 -0.000) 3.176 3.558 ( 0.493 -1.174 -0.000) 1.273 3.593 ( -0.343 -1.072 -0.000) 1.125 3.650 ( 0.373 1.670 0.000) 1.712 3.719 ( -1.023 -2.499 -0.000) 2.700 3.779 ( 2.577 4.381 0.000) 5.082 3.824 ( -0.488 0.672 0.000) 0.831 3.908 ( 1.224 -0.491 -0.000) 1.318 3.968 ( 0.176 5.268 0.000) 5.271 4.006 ( -3.215 -0.691 0.000) 3.288 4.078 ( -2.325 -1.448 0.000) 2.739 4.124 ( 0.641 1.095 0.000) 1.269 4.155 ( -1.789 1.549 0.000) 2.366 4.653 ( 0.307 0.348 0.000) 0.465 4.691 ( -1.672 -0.554 0.000) 1.762 4.846 ( 3.563 1.444 -0.000) 3.845 4.892 ( 1.828 -0.192 -0.000) 1.839 5.238 ( -2.520 -1.023 0.000) 2.719 5.282 ( -4.886 -2.076 0.000) 5.309 5.395 ( -2.007 5.694 0.000) 6.037 5.492 ( -7.447 1.986 0.000) 7.707 5.648 ( -1.053 0.133 0.000) 1.061 5.650 ( -0.831 0.094 0.000) 0.837 5.739 ( 0.998 2.323 0.000) 2.529 5.801 ( -0.623 0.069 0.000) 0.627 5.845 ( 3.627 2.500 -0.000) 4.406 5.877 ( 0.719 5.308 0.000) 5.357 5.976 ( -2.960 3.173 0.000) 4.339 6.046 ( -0.515 1.049 0.000) 1.169 6.082 ( -4.176 1.535 0.000) 4.450 6.120 ( -0.989 -3.434 -0.000) 3.573 6.154 ( -3.162 0.353 0.000) 3.182 6.236 ( -2.392 -1.686 0.000) 2.927 6.284 ( -3.104 4.838 0.000) 5.749 6.345 ( -7.135 4.201 0.000) 8.280 6.418 ( -0.332 4.479 0.000) 4.491 6.463 ( -3.977 7.086 0.000) 8.126 6.533 ( -4.297 -0.369 0.000) 4.312 6.624 ( -6.859 0.349 0.000) 6.868 6.681 ( -2.331 4.767 0.000) 5.306 6.784 ( -5.857 -0.184 0.000) 5.860 6.890 ( -2.777 3.819 0.000) 4.721 6.943 ( -3.818 1.352 0.000) 4.051 7.048 ( 0.989 0.834 -0.000) 1.294 7.092 ( 0.560 -0.144 -0.000) 0.579 7.145 ( 2.506 -1.451 -0.000) 2.896 7.206 ( -1.924 -3.811 -0.000) 4.269 7.287 ( 4.431 1.888 -0.000) 4.816 7.360 ( 1.415 -1.327 -0.000) 1.940 7.384 ( 3.454 -1.273 -0.000) 3.681 7.427 ( 2.745 -3.777 -0.000) 4.669 7.565 ( 3.877 4.330 0.000) 5.812 7.760 ( -3.522 -5.069 -0.000) 6.172 7.788 ( 7.915 -2.649 -0.000) 8.347 7.880 ( 7.496 -1.007 -0.000) 7.564 7.896 ( 2.468 -1.962 -0.000) 3.153 8.025 ( 4.729 -5.500 -0.000) 7.254 8.043 ( 5.995 -4.296 -0.000) 7.375 8.122 ( 5.540 -3.650 -0.000) 6.634 8.246 ( -0.078 -5.458 -0.000) 5.459 8.281 ( -0.018 -2.731 -0.000) 2.731 8.349 ( 0.757 2.660 0.000) 2.766 8.443 ( 1.132 -1.527 -0.000) 1.901 8.456 ( 1.520 -1.790 -0.000) 2.348 8.493 ( 1.267 -3.398 -0.000) 3.626 8.568 ( 2.246 0.735 -0.000) 2.363 8.604 ( 2.206 0.660 -0.000) 2.303 8.731 ( 0.889 1.801 0.000) 2.008 8.806 ( -0.705 1.307 0.000) 1.485 8.856 ( -1.201 1.201 0.000) 1.699 8.870 ( -3.922 1.383 0.000) 4.158 8.971 ( -3.414 6.047 0.000) 6.944 9.020 ( -3.653 3.775 0.000) 5.253 9.094 ( 0.485 0.005 -0.000) 0.485 9.107 ( -1.304 0.097 0.000) 1.308 9.182 ( 0.300 0.414 0.000) 0.512 9.248 ( -2.007 1.422 0.000) 2.460 9.293 ( -1.440 2.480 0.000) 2.867 9.345 ( -3.003 -0.095 0.000) 3.004 9.456 ( 0.666 -1.635 -0.000) 1.765 9.485 ( -1.067 -2.939 -0.000) 3.127 9.581 ( 2.909 -2.205 -0.000) 3.650 9.621 ( 0.641 -4.110 -0.000) 4.159 9.750 ( -1.484 3.820 0.000) 4.098 9.770 ( -2.155 3.113 0.000) 3.786 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 9.506 0.000 -0.000) 9.506 1.191 ( 2.766 0.000 -0.000) 2.766 1.346 ( 14.159 0.000 -0.000) 14.159 1.425 ( 9.404 0.000 -0.000) 9.404 1.658 ( -3.927 -0.000 0.000) 3.927 1.771 ( -11.692 -0.000 0.000) 11.692 1.899 ( 0.247 0.000 -0.000) 0.247 1.988 ( -5.782 -0.000 0.000) 5.782 2.043 ( -7.694 -0.000 0.000) 7.694 2.111 ( 3.084 0.000 -0.000) 3.084 2.117 ( 1.032 0.000 -0.000) 1.032 2.220 ( 0.049 0.000 -0.000) 0.049 2.256 ( -1.972 -0.000 0.000) 1.972 2.316 ( 4.974 0.000 -0.000) 4.974 2.375 ( -1.510 -0.000 0.000) 1.510 2.418 ( 1.712 0.000 -0.000) 1.712 2.433 ( 13.772 0.000 -0.000) 13.772 2.459 ( 7.591 0.000 -0.000) 7.591 2.584 ( 7.619 0.000 -0.000) 7.619 2.599 ( -0.563 -0.000 0.000) 0.563 2.668 ( 3.804 0.000 -0.000) 3.804 2.680 ( 6.963 0.000 -0.000) 6.963 2.741 ( 3.265 0.000 -0.000) 3.265 2.838 ( 2.555 0.000 -0.000) 2.555 2.845 ( 4.203 0.000 -0.000) 4.203 2.907 ( 2.412 0.000 -0.000) 2.412 2.944 ( 0.096 0.000 -0.000) 0.096 2.991 ( 1.026 0.000 -0.000) 1.026 3.025 ( 1.078 0.000 -0.000) 1.078 3.109 ( 1.973 0.000 -0.000) 1.973 3.139 ( -3.348 -0.000 0.000) 3.348 3.236 ( 4.159 0.000 -0.000) 4.159 3.289 ( -4.655 -0.000 0.000) 4.655 3.303 ( -0.238 -0.000 0.000) 0.238 3.364 ( -2.474 -0.000 0.000) 2.474 3.476 ( 1.043 0.000 -0.000) 1.043 3.521 ( -1.595 -0.000 0.000) 1.595 3.594 ( -0.260 -0.000 0.000) 0.260 3.673 ( -3.840 -0.000 0.000) 3.840 3.723 ( 1.328 0.000 -0.000) 1.328 3.727 ( -3.502 -0.000 0.000) 3.502 3.830 ( -0.880 -0.000 0.000) 0.880 3.897 ( 1.654 0.000 -0.000) 1.654 3.964 ( -5.837 -0.000 0.000) 5.837 4.055 ( 3.653 0.000 -0.000) 3.653 4.100 ( -0.541 -0.000 0.000) 0.541 4.106 ( -1.415 -0.000 0.000) 1.415 4.173 ( -1.474 -0.000 0.000) 1.474 4.650 ( 0.989 0.000 -0.000) 0.989 4.714 ( 0.953 0.000 -0.000) 0.953 4.802 ( -2.653 -0.000 0.000) 2.653 4.867 ( -0.860 -0.000 0.000) 0.860 5.270 ( 2.287 0.000 -0.000) 2.287 5.344 ( 3.189 0.000 -0.000) 3.189 5.415 ( -5.049 -0.000 0.000) 5.049 5.622 ( 1.327 0.000 -0.000) 1.327 5.623 ( -1.922 -0.000 0.000) 1.922 5.660 ( 0.595 0.000 -0.000) 0.595 5.724 ( -2.909 -0.000 0.000) 2.909 5.761 ( -3.083 -0.000 0.000) 3.083 5.830 ( 0.238 0.000 -0.000) 0.238 5.872 ( -6.654 -0.000 0.000) 6.654 6.009 ( -1.778 -0.000 0.000) 1.778 6.062 ( -0.865 -0.000 0.000) 0.865 6.076 ( -0.956 -0.000 0.000) 0.956 6.131 ( 1.775 0.000 -0.000) 1.775 6.237 ( 0.874 0.000 -0.000) 0.874 6.273 ( 0.234 0.000 -0.000) 0.234 6.323 ( -6.033 -0.000 0.000) 6.033 6.402 ( -4.494 -0.000 0.000) 4.494 6.443 ( -7.840 -0.000 0.000) 7.840 6.483 ( -1.619 -0.000 0.000) 1.619 6.645 ( -1.107 -0.000 0.000) 1.107 6.673 ( -1.970 -0.000 0.000) 1.970 6.726 ( -2.588 -0.000 0.000) 2.588 6.854 ( -1.930 -0.000 0.000) 1.930 6.972 ( -0.785 -0.000 0.000) 0.785 6.982 ( -2.185 -0.000 0.000) 2.185 7.035 ( -1.838 -0.000 0.000) 1.838 7.052 ( -0.922 -0.000 0.000) 0.922 7.132 ( 0.116 0.000 -0.000) 0.116 7.192 ( 1.367 0.000 -0.000) 1.367 7.244 ( 4.974 0.000 -0.000) 4.974 7.331 ( 0.782 0.000 -0.000) 0.782 7.347 ( 0.717 0.000 -0.000) 0.717 7.385 ( 2.523 0.000 -0.000) 2.523 7.527 ( -2.145 -0.000 0.000) 2.145 7.685 ( 2.246 0.000 -0.000) 2.246 7.778 ( 1.312 0.000 -0.000) 1.312 7.810 ( 3.524 0.000 -0.000) 3.524 7.867 ( -2.108 -0.000 0.000) 2.108 7.941 ( 7.900 0.000 -0.000) 7.900 8.014 ( 3.546 0.000 -0.000) 3.546 8.051 ( 2.722 0.000 -0.000) 2.722 8.240 ( 10.404 0.000 -0.000) 10.404 8.280 ( 1.793 0.000 -0.000) 1.793 8.364 ( -4.525 -0.000 0.000) 4.525 8.420 ( 1.608 0.000 -0.000) 1.608 8.445 ( 3.005 0.000 -0.000) 3.005 8.477 ( 1.627 0.000 -0.000) 1.627 8.554 ( -1.232 -0.000 0.000) 1.232 8.556 ( -1.477 -0.000 0.000) 1.477 8.728 ( -1.722 -0.000 0.000) 1.722 8.804 ( 2.685 0.000 -0.000) 2.685 8.869 ( -3.046 -0.000 0.000) 3.046 8.917 ( -1.649 -0.000 0.000) 1.649 9.009 ( -7.725 -0.000 0.000) 7.725 9.055 ( -4.954 -0.000 0.000) 4.954 9.090 ( 0.204 0.000 -0.000) 0.204 9.128 ( 0.642 0.000 -0.000) 0.642 9.168 ( -0.183 -0.000 0.000) 0.183 9.257 ( 1.416 0.000 -0.000) 1.416 9.317 ( -3.688 -0.000 0.000) 3.688 9.386 ( -0.201 -0.000 0.000) 0.201 9.449 ( 2.520 0.000 -0.000) 2.520 9.513 ( 4.429 0.000 -0.000) 4.429 9.535 ( 1.526 0.000 -0.000) 1.526 9.614 ( 4.755 0.000 -0.000) 4.755 9.768 ( -3.937 -0.000 0.000) 3.937 9.796 ( -4.121 -0.000 0.000) 4.121 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 4.836 -8.199 0.000) 9.519 1.111 ( 8.199 -4.836 0.000) 9.519 1.256 ( 7.128 -10.842 0.000) 12.975 1.256 ( 10.842 -7.128 0.000) 12.975 1.785 ( -5.346 -1.499 0.000) 5.552 1.785 ( 1.499 5.346 0.000) 5.552 1.977 ( -2.188 0.878 0.000) 2.358 1.977 ( -0.878 2.188 0.000) 2.358 2.116 ( -4.216 -1.006 0.000) 4.334 2.116 ( 1.006 4.216 0.000) 4.334 2.185 ( 6.445 -6.775 0.000) 9.351 2.185 ( 6.775 -6.445 0.000) 9.351 2.226 ( 1.756 -2.828 0.000) 3.329 2.226 ( 2.828 -1.756 0.000) 3.329 2.340 ( -1.885 -0.653 0.000) 1.995 2.340 ( 0.653 1.885 0.000) 1.995 2.432 ( 0.764 -2.007 0.000) 2.148 2.432 ( 2.007 -0.764 0.000) 2.148 2.512 ( -1.727 -1.272 0.000) 2.145 2.512 ( 1.272 1.727 0.000) 2.145 2.586 ( 3.981 -4.370 0.000) 5.912 2.586 ( 4.370 -3.981 0.000) 5.912 2.756 ( 3.751 -4.784 0.000) 6.080 2.756 ( 4.784 -3.751 0.000) 6.080 2.847 ( 1.221 -6.123 -0.000) 6.244 2.847 ( 6.123 -1.221 -0.000) 6.244 2.964 ( -0.611 0.342 0.000) 0.700 2.964 ( -0.342 0.611 0.000) 0.700 3.052 ( -1.429 -1.426 0.000) 2.019 3.052 ( 1.426 1.429 0.000) 2.019 3.218 ( -3.877 -0.263 0.000) 3.886 3.218 ( 0.263 3.877 0.000) 3.886 3.252 ( -0.191 -3.906 -0.000) 3.910 3.252 ( 3.906 0.191 -0.000) 3.910 3.483 ( -1.138 -0.574 0.000) 1.275 3.483 ( 0.574 1.138 0.000) 1.275 3.583 ( -1.708 0.157 0.000) 1.715 3.583 ( -0.157 1.708 0.000) 1.715 3.693 ( -2.511 0.705 0.000) 2.608 3.693 ( -0.705 2.511 0.000) 2.608 3.829 ( -0.533 -0.132 0.000) 0.549 3.829 ( 0.132 0.533 0.000) 0.549 3.920 ( -1.645 -4.942 -0.000) 5.209 3.920 ( 4.942 1.645 -0.000) 5.209 4.064 ( -2.873 -0.084 0.000) 2.874 4.064 ( 0.084 2.873 0.000) 2.874 4.167 ( -1.108 0.816 0.000) 1.376 4.167 ( -0.816 1.108 0.000) 1.376 4.662 ( -0.158 -1.941 0.000) 1.947 4.662 ( 1.941 0.158 0.000) 1.947 4.872 ( -0.562 -1.219 0.000) 1.343 4.872 ( 1.219 0.562 0.000) 1.343 5.257 ( -1.884 0.221 0.000) 1.897 5.257 ( -0.221 1.884 0.000) 1.897 5.516 ( -5.682 0.493 0.000) 5.703 5.516 ( -0.493 5.682 0.000) 5.703 5.655 ( -0.325 0.253 0.000) 0.412 5.655 ( -0.253 0.325 0.000) 0.412 5.794 ( -2.106 -0.310 0.000) 2.128 5.794 ( 0.310 2.106 0.000) 2.128 5.901 ( -3.151 -3.320 0.000) 4.578 5.901 ( 3.320 3.151 0.000) 4.578 6.024 ( 1.901 -1.979 0.000) 2.744 6.024 ( 1.979 -1.901 0.000) 2.744 6.139 ( -8.776 2.817 0.000) 9.217 6.139 ( -2.817 8.776 0.000) 9.217 6.219 ( -3.767 -0.248 0.000) 3.775 6.219 ( 0.248 3.767 0.000) 3.775 6.425 ( -6.728 4.075 0.000) 7.865 6.425 ( -4.075 6.728 0.000) 7.865 6.525 ( -5.845 -0.235 0.000) 5.849 6.525 ( 0.235 5.845 0.000) 5.849 6.644 ( -8.492 1.730 0.000) 8.667 6.644 ( -1.730 8.492 0.000) 8.667 6.809 ( -7.028 2.371 0.000) 7.417 6.809 ( -2.371 7.028 0.000) 7.417 6.974 ( -2.993 1.504 0.000) 3.350 6.974 ( -1.504 2.993 0.000) 3.350 7.044 ( 1.383 -1.467 0.000) 2.016 7.044 ( 1.467 -1.383 0.000) 2.016 7.157 ( -1.450 -0.886 0.000) 1.700 7.157 ( 0.886 1.450 0.000) 1.700 7.314 ( -0.323 -4.408 -0.000) 4.420 7.314 ( 4.408 0.323 -0.000) 4.420 7.343 ( 2.217 -3.546 0.000) 4.182 7.343 ( 3.546 -2.217 0.000) 4.182 7.638 ( -1.627 -5.004 0.000) 5.262 7.638 ( 5.004 1.627 0.000) 5.262 7.745 ( 1.924 -8.068 0.000) 8.294 7.745 ( 8.068 -1.924 0.000) 8.294 7.885 ( -0.416 -7.130 -0.000) 7.143 7.885 ( 7.130 0.416 -0.000) 7.143 7.989 ( 1.704 -7.497 -0.000) 7.688 7.989 ( 7.497 -1.704 -0.000) 7.688 8.199 ( -1.406 -4.770 0.000) 4.973 8.199 ( 4.770 1.406 0.000) 4.973 8.386 ( 2.198 -2.696 0.000) 3.478 8.386 ( 2.696 -2.198 0.000) 3.478 8.426 ( 0.554 -1.325 0.000) 1.436 8.426 ( 1.325 -0.554 0.000) 1.436 8.618 ( -1.763 0.788 0.000) 1.931 8.618 ( -0.788 1.763 0.000) 1.931 8.746 ( 1.060 -3.178 0.000) 3.350 8.746 ( 3.178 -1.060 0.000) 3.350 8.904 ( -1.706 1.447 0.000) 2.237 8.904 ( -1.447 1.706 0.000) 2.237 9.079 ( -4.153 3.425 0.000) 5.383 9.079 ( -3.425 4.153 0.000) 5.383 9.130 ( -2.217 1.749 0.000) 2.824 9.130 ( -1.749 2.217 0.000) 2.824 9.263 ( -6.025 -1.795 0.000) 6.287 9.263 ( 1.795 6.025 0.000) 6.287 9.320 ( -1.990 -3.282 -0.000) 3.838 9.320 ( 3.282 1.990 -0.000) 3.838 9.432 ( 0.327 -1.689 0.000) 1.720 9.432 ( 1.689 -0.327 0.000) 1.720 9.542 ( 1.844 -3.037 0.000) 3.553 9.542 ( 3.037 -1.844 0.000) 3.553 9.827 ( -3.465 2.242 0.000) 4.128 9.827 ( -2.242 3.465 0.000) 4.128 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 4.540 0.000 -0.000) 4.540 1.084 ( 10.463 0.000 -0.000) 10.463 1.093 ( 5.043 0.000 -0.000) 5.043 1.192 ( 12.203 0.000 -0.000) 12.203 1.761 ( -6.533 -0.000 0.000) 6.533 1.900 ( 0.670 0.000 -0.000) 0.670 1.948 ( 1.800 0.000 -0.000) 1.800 1.994 ( 2.578 0.000 -0.000) 2.578 2.011 ( 9.598 0.000 -0.000) 9.598 2.137 ( -5.300 -0.000 0.000) 5.300 2.143 ( 3.272 0.000 -0.000) 3.272 2.167 ( -1.684 -0.000 0.000) 1.684 2.184 ( 1.096 0.000 -0.000) 1.096 2.237 ( -4.610 -0.000 0.000) 4.610 2.316 ( -0.707 -0.000 0.000) 0.707 2.365 ( 2.005 0.000 -0.000) 2.005 2.411 ( -1.625 -0.000 0.000) 1.625 2.442 ( 3.709 0.000 -0.000) 3.709 2.486 ( -1.467 -0.000 0.000) 1.467 2.499 ( 8.803 0.000 -0.000) 8.803 2.547 ( 5.616 0.000 -0.000) 5.616 2.649 ( -0.175 -0.000 0.000) 0.175 2.659 ( 8.817 0.000 -0.000) 8.817 2.678 ( 2.854 0.000 -0.000) 2.854 2.776 ( 2.226 0.000 -0.000) 2.226 2.838 ( 6.375 0.000 -0.000) 6.375 2.972 ( -1.952 -0.000 0.000) 1.952 2.979 ( -0.193 -0.000 0.000) 0.193 3.031 ( -1.489 -0.000 0.000) 1.489 3.076 ( 1.889 0.000 -0.000) 1.889 3.166 ( -0.779 -0.000 0.000) 0.779 3.232 ( -3.825 -0.000 0.000) 3.825 3.253 ( 5.450 0.000 -0.000) 5.450 3.302 ( 0.573 0.000 -0.000) 0.573 3.437 ( -4.072 -0.000 0.000) 4.072 3.532 ( -3.447 -0.000 0.000) 3.447 3.548 ( 0.749 0.000 -0.000) 0.749 3.608 ( 0.417 0.000 -0.000) 0.417 3.703 ( -2.607 -0.000 0.000) 2.607 3.769 ( -3.270 -0.000 0.000) 3.270 3.774 ( -1.219 -0.000 0.000) 1.219 3.850 ( -1.569 -0.000 0.000) 1.569 3.858 ( 1.758 0.000 -0.000) 1.758 3.943 ( 5.692 0.000 -0.000) 5.692 4.057 ( -2.944 -0.000 0.000) 2.944 4.099 ( 0.719 0.000 -0.000) 0.719 4.165 ( -2.538 -0.000 0.000) 2.538 4.187 ( -0.330 -0.000 0.000) 0.330 4.628 ( 0.933 0.000 -0.000) 0.933 4.669 ( 3.510 0.000 -0.000) 3.510 4.855 ( -1.996 -0.000 0.000) 1.996 4.877 ( -0.077 -0.000 0.000) 0.077 5.258 ( -0.931 -0.000 0.000) 0.931 5.291 ( 1.660 0.000 -0.000) 1.660 5.520 ( -4.858 -0.000 0.000) 4.858 5.595 ( 1.009 0.000 -0.000) 1.009 5.648 ( -0.746 -0.000 0.000) 0.746 5.660 ( -0.179 -0.000 0.000) 0.179 5.785 ( -2.435 -0.000 0.000) 2.435 5.821 ( 0.615 0.000 -0.000) 0.615 5.843 ( -4.354 -0.000 0.000) 4.354 5.964 ( -1.769 -0.000 0.000) 1.769 5.970 ( 5.626 0.000 -0.000) 5.626 6.011 ( 1.685 0.000 -0.000) 1.685 6.172 ( -8.145 -0.000 0.000) 8.145 6.208 ( -4.814 -0.000 0.000) 4.814 6.247 ( -1.090 -0.000 0.000) 1.090 6.275 ( -0.340 -0.000 0.000) 0.340 6.486 ( -3.630 -0.000 0.000) 3.630 6.496 ( -10.021 -0.000 0.000) 10.021 6.515 ( -1.401 -0.000 0.000) 1.401 6.604 ( -5.327 -0.000 0.000) 5.327 6.699 ( -4.868 -0.000 0.000) 4.868 6.720 ( -2.869 -0.000 0.000) 2.869 6.819 ( -5.013 -0.000 0.000) 5.013 6.920 ( -4.126 -0.000 0.000) 4.126 6.975 ( 0.432 0.000 -0.000) 0.432 6.975 ( 5.565 0.000 -0.000) 5.565 7.060 ( -2.892 -0.000 0.000) 2.892 7.077 ( -2.281 -0.000 0.000) 2.281 7.152 ( 0.012 0.000 -0.000) 0.012 7.167 ( -3.339 -0.000 0.000) 3.339 7.218 ( 0.428 0.000 -0.000) 0.428 7.296 ( 2.400 0.000 -0.000) 2.400 7.314 ( 2.740 0.000 -0.000) 2.740 7.322 ( 3.592 0.000 -0.000) 3.592 7.562 ( -1.116 -0.000 0.000) 1.116 7.624 ( 4.324 0.000 -0.000) 4.324 7.697 ( 5.173 0.000 -0.000) 5.173 7.725 ( 7.662 0.000 -0.000) 7.662 7.796 ( 0.660 0.000 -0.000) 0.660 7.895 ( 6.617 0.000 -0.000) 6.617 7.901 ( -0.037 -0.000 0.000) 0.037 7.967 ( 6.464 0.000 -0.000) 6.464 8.124 ( -2.662 -0.000 0.000) 2.662 8.251 ( 1.014 0.000 -0.000) 1.014 8.330 ( 6.545 0.000 -0.000) 6.545 8.360 ( 4.441 0.000 -0.000) 4.441 8.419 ( 0.219 0.000 -0.000) 0.219 8.424 ( 1.786 0.000 -0.000) 1.786 8.621 ( -2.799 -0.000 0.000) 2.799 8.630 ( -3.702 -0.000 0.000) 3.702 8.699 ( 2.722 0.000 -0.000) 2.722 8.735 ( 4.079 0.000 -0.000) 4.079 8.912 ( -1.622 -0.000 0.000) 1.622 8.938 ( -0.476 -0.000 0.000) 0.476 9.113 ( -4.908 -0.000 0.000) 4.908 9.139 ( -2.763 -0.000 0.000) 2.763 9.149 ( -2.806 -0.000 0.000) 2.806 9.199 ( -1.907 -0.000 0.000) 1.907 9.213 ( -7.867 -0.000 0.000) 7.867 9.239 ( 0.511 0.000 -0.000) 0.511 9.340 ( 1.509 0.000 -0.000) 1.509 9.358 ( 5.967 0.000 -0.000) 5.967 9.401 ( -1.362 -0.000 0.000) 1.362 9.442 ( 2.319 0.000 -0.000) 2.319 9.500 ( 1.519 0.000 -0.000) 1.519 9.525 ( 3.621 0.000 -0.000) 3.621 9.851 ( -4.001 -0.000 0.000) 4.001 9.869 ( -2.835 -0.000 0.000) 2.835 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -0.000 -0.000 -0.000) 0.000 0.968 ( -0.000 -0.000 -0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.847 ( -0.000 -0.000 -18.064) 18.064 1.847 ( 0.000 0.000 18.064) 18.064 1.926 ( -0.000 -0.000 -16.513) 16.513 1.926 ( 0.000 0.000 16.513) 16.513 1.987 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.232 ( -0.000 -0.000 -0.154) 0.154 2.232 ( 0.000 0.000 0.154) 0.154 2.324 ( -0.000 -0.000 -0.000) 0.000 2.324 ( -0.000 -0.000 -0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.330 ( -0.000 -0.000 -4.229) 4.229 2.330 ( 0.000 0.000 4.229) 4.229 2.441 ( -0.000 -0.000 -1.367) 1.367 2.441 ( 0.000 0.000 1.367) 1.367 2.555 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.757 ( -0.000 -0.000 -9.174) 9.174 2.757 ( 0.000 0.000 9.174) 9.174 2.994 ( -0.000 -0.000 -4.719) 4.719 2.994 ( 0.000 0.000 4.719) 4.719 3.049 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.517 ( -0.000 -0.000 -0.446) 0.446 3.517 ( 0.000 0.000 0.446) 0.446 3.564 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.787 ( -0.000 -0.000 -5.540) 5.540 3.787 ( 0.000 0.000 5.540) 5.540 3.805 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.875 ( -0.000 -0.000 -1.948) 1.948 3.875 ( 0.000 0.000 1.948) 1.948 4.085 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 4.192 ( -0.000 -0.000 -8.021) 8.021 4.192 ( 0.000 0.000 8.021) 8.021 4.618 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 5.276 ( -0.000 -0.000 -2.986) 2.986 5.276 ( 0.000 0.000 2.986) 2.986 5.585 ( 0.000 0.000 0.000) 0.000 5.585 ( 0.000 0.000 0.000) 0.000 5.656 ( -0.000 -0.000 -2.881) 2.881 5.656 ( 0.000 0.000 2.881) 2.881 5.810 ( 0.000 0.000 0.000) 0.000 5.810 ( 0.000 0.000 0.000) 0.000 5.905 ( -0.000 -0.000 -3.957) 3.957 5.905 ( 0.000 0.000 3.957) 3.957 5.978 ( 0.000 0.000 0.000) 0.000 5.978 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.280 ( 0.000 0.000 0.000) 0.000 6.280 ( 0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 0.000) 0.000 6.651 ( 0.000 0.000 0.000) 0.000 6.651 ( 0.000 0.000 0.000) 0.000 6.758 ( -0.000 -0.000 -1.420) 1.420 6.758 ( 0.000 0.000 1.420) 1.420 6.871 ( -0.000 -0.000 -5.192) 5.192 6.871 ( 0.000 0.000 5.192) 5.192 6.979 ( 0.000 0.000 0.000) 0.000 6.979 ( 0.000 0.000 0.000) 0.000 7.110 ( -0.000 -0.000 -1.774) 1.774 7.110 ( 0.000 0.000 1.774) 1.774 7.208 ( 0.000 0.000 0.000) 0.000 7.208 ( 0.000 0.000 0.000) 0.000 7.231 ( -0.000 -0.000 -3.201) 3.201 7.231 ( 0.000 0.000 3.201) 3.201 7.259 ( 0.000 0.000 0.000) 0.000 7.259 ( 0.000 0.000 0.000) 0.000 7.547 ( -0.000 -0.000 -3.702) 3.702 7.547 ( 0.000 0.000 3.702) 3.702 7.650 ( -0.000 -0.000 -0.928) 0.928 7.650 ( 0.000 0.000 0.928) 0.928 7.807 ( 0.000 0.000 0.000) 0.000 7.807 ( 0.000 0.000 0.000) 0.000 7.894 ( 0.000 0.000 0.000) 0.000 7.894 ( 0.000 0.000 0.000) 0.000 8.242 ( 0.000 0.000 0.000) 0.000 8.242 ( 0.000 0.000 0.000) 0.000 8.244 ( -0.000 -0.000 -0.940) 0.940 8.244 ( 0.000 0.000 0.940) 0.940 8.407 ( -0.000 -0.000 -3.894) 3.894 8.407 ( 0.000 0.000 3.894) 3.894 8.647 ( -0.000 -0.000 -2.573) 2.573 8.647 ( 0.000 0.000 2.573) 2.573 8.679 ( -0.000 -0.000 -5.641) 5.641 8.679 ( 0.000 0.000 5.641) 5.641 8.943 ( -0.000 -0.000 -4.128) 4.128 8.943 ( 0.000 0.000 4.128) 4.128 9.183 ( 0.000 0.000 0.000) 0.000 9.183 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.226 ( -0.000 -0.000 -1.911) 1.911 9.226 ( 0.000 0.000 1.911) 1.911 9.312 ( -0.000 -0.000 -2.288) 2.288 9.312 ( 0.000 0.000 2.288) 2.288 9.417 ( -0.000 -0.000 -1.821) 1.821 9.417 ( 0.000 0.000 1.821) 1.821 9.484 ( 0.000 0.000 0.000) 0.000 9.484 ( 0.000 0.000 0.000) 0.000 9.900 ( -0.000 -0.000 -1.044) 1.044 9.900 ( 0.000 0.000 1.044) 1.044 =================== 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 3/17280 10.0 656.889 656.889 542.010 0.000 0.000 0.000 3/17280 20.0 83.624 83.624 69.535 0.000 0.000 0.000 3/17280 30.0 30.481 30.481 25.378 0.000 0.000 0.000 3/17280 40.0 16.597 16.597 13.697 0.000 0.000 0.000 3/17280 50.0 10.798 10.798 8.861 0.000 0.000 0.000 3/17280 60.0 7.750 7.750 6.341 0.000 0.000 0.000 3/17280 70.0 5.933 5.933 4.844 0.000 0.000 0.000 3/17280 80.0 4.759 4.759 3.877 0.000 0.000 0.000 3/17280 90.0 3.953 3.953 3.213 0.000 0.000 0.000 3/17280 100.0 3.373 3.373 2.736 0.000 0.000 0.000 3/17280 110.0 2.939 2.939 2.378 0.000 0.000 0.000 3/17280 120.0 2.604 2.604 2.102 0.000 0.000 0.000 3/17280 130.0 2.338 2.338 1.884 0.000 0.000 0.000 3/17280 140.0 2.123 2.123 1.707 0.000 0.000 0.000 3/17280 150.0 1.945 1.945 1.561 0.000 0.000 0.000 3/17280 160.0 1.795 1.795 1.438 0.000 0.000 0.000 3/17280 170.0 1.667 1.667 1.334 0.000 0.000 0.000 3/17280 180.0 1.557 1.557 1.244 0.000 0.000 0.000 3/17280 190.0 1.462 1.462 1.166 0.000 0.000 0.000 3/17280 200.0 1.377 1.377 1.097 0.000 0.000 0.000 3/17280 210.0 1.302 1.302 1.036 0.000 0.000 0.000 3/17280 220.0 1.236 1.236 0.982 0.000 0.000 0.000 3/17280 230.0 1.175 1.175 0.934 0.000 0.000 0.000 3/17280 240.0 1.121 1.121 0.890 0.000 0.000 0.000 3/17280 250.0 1.072 1.072 0.850 0.000 0.000 0.000 3/17280 260.0 1.027 1.027 0.814 0.000 0.000 0.000 3/17280 270.0 0.985 0.985 0.780 0.000 0.000 0.000 3/17280 280.0 0.947 0.947 0.750 0.000 0.000 0.000 3/17280 290.0 0.912 0.912 0.722 0.000 0.000 0.000 3/17280 300.0 0.880 0.880 0.696 0.000 0.000 0.000 3/17280 310.0 0.849 0.849 0.671 0.000 0.000 0.000 3/17280 320.0 0.821 0.821 0.649 0.000 0.000 0.000 3/17280 330.0 0.795 0.795 0.628 0.000 0.000 0.000 3/17280 340.0 0.770 0.770 0.608 0.000 0.000 0.000 3/17280 350.0 0.747 0.747 0.590 0.000 0.000 0.000 3/17280 360.0 0.725 0.725 0.572 0.000 0.000 0.000 3/17280 370.0 0.705 0.705 0.556 0.000 0.000 0.000 3/17280 380.0 0.686 0.686 0.541 0.000 0.000 0.000 3/17280 390.0 0.667 0.667 0.526 0.000 0.000 0.000 3/17280 400.0 0.650 0.650 0.512 0.000 0.000 0.000 3/17280 410.0 0.633 0.633 0.499 0.000 0.000 0.000 3/17280 420.0 0.618 0.618 0.487 0.000 0.000 0.000 3/17280 430.0 0.603 0.603 0.475 0.000 0.000 0.000 3/17280 440.0 0.589 0.589 0.464 0.000 0.000 0.000 3/17280 450.0 0.575 0.575 0.453 0.000 0.000 0.000 3/17280 460.0 0.562 0.562 0.443 0.000 0.000 0.000 3/17280 470.0 0.550 0.550 0.433 0.000 0.000 0.000 3/17280 480.0 0.538 0.538 0.424 0.000 0.000 0.000 3/17280 490.0 0.527 0.527 0.415 0.000 0.000 0.000 3/17280 500.0 0.516 0.516 0.406 0.000 0.000 0.000 3/17280 510.0 0.506 0.506 0.398 0.000 0.000 0.000 3/17280 520.0 0.496 0.496 0.390 0.000 0.000 0.000 3/17280 530.0 0.486 0.486 0.383 0.000 0.000 0.000 3/17280 540.0 0.477 0.477 0.375 0.000 0.000 0.000 3/17280 550.0 0.468 0.468 0.368 0.000 0.000 0.000 3/17280 560.0 0.460 0.460 0.362 0.000 0.000 0.000 3/17280 570.0 0.452 0.452 0.355 0.000 0.000 0.000 3/17280 580.0 0.444 0.444 0.349 0.000 0.000 0.000 3/17280 590.0 0.436 0.436 0.343 0.000 0.000 0.000 3/17280 600.0 0.429 0.429 0.337 0.000 0.000 0.000 3/17280 610.0 0.422 0.422 0.331 0.000 0.000 0.000 3/17280 620.0 0.415 0.415 0.326 0.000 0.000 0.000 3/17280 630.0 0.408 0.408 0.321 0.000 0.000 0.000 3/17280 640.0 0.401 0.401 0.316 0.000 0.000 0.000 3/17280 650.0 0.395 0.395 0.311 0.000 0.000 0.000 3/17280 660.0 0.389 0.389 0.306 0.000 0.000 0.000 3/17280 670.0 0.383 0.383 0.301 0.000 0.000 0.000 3/17280 680.0 0.378 0.378 0.297 0.000 0.000 0.000 3/17280 690.0 0.372 0.372 0.292 0.000 0.000 0.000 3/17280 700.0 0.367 0.367 0.288 0.000 0.000 0.000 3/17280 710.0 0.361 0.361 0.284 0.000 0.000 0.000 3/17280 720.0 0.356 0.356 0.280 0.000 0.000 0.000 3/17280 730.0 0.351 0.351 0.276 0.000 0.000 0.000 3/17280 740.0 0.347 0.347 0.272 0.000 0.000 0.000 3/17280 750.0 0.342 0.342 0.269 0.000 0.000 0.000 3/17280 760.0 0.337 0.337 0.265 0.000 0.000 0.000 3/17280 770.0 0.333 0.333 0.261 0.000 0.000 0.000 3/17280 780.0 0.329 0.329 0.258 0.000 0.000 0.000 3/17280 790.0 0.324 0.324 0.255 0.000 0.000 0.000 3/17280 800.0 0.320 0.320 0.252 0.000 0.000 0.000 3/17280 810.0 0.316 0.316 0.248 0.000 0.000 0.000 3/17280 820.0 0.312 0.312 0.245 0.000 0.000 0.000 3/17280 830.0 0.309 0.309 0.242 0.000 0.000 0.000 3/17280 840.0 0.305 0.305 0.239 0.000 0.000 0.000 3/17280 850.0 0.301 0.301 0.237 0.000 0.000 0.000 3/17280 860.0 0.298 0.298 0.234 0.000 0.000 0.000 3/17280 870.0 0.294 0.294 0.231 0.000 0.000 0.000 3/17280 880.0 0.291 0.291 0.228 0.000 0.000 0.000 3/17280 890.0 0.288 0.288 0.226 0.000 0.000 0.000 3/17280 900.0 0.284 0.284 0.223 0.000 0.000 0.000 3/17280 910.0 0.281 0.281 0.221 0.000 0.000 0.000 3/17280 920.0 0.278 0.278 0.218 0.000 0.000 0.000 3/17280 930.0 0.275 0.275 0.216 0.000 0.000 0.000 3/17280 940.0 0.272 0.272 0.214 0.000 0.000 0.000 3/17280 950.0 0.269 0.269 0.211 0.000 0.000 0.000 3/17280 960.0 0.267 0.267 0.209 0.000 0.000 0.000 3/17280 970.0 0.264 0.264 0.207 0.000 0.000 0.000 3/17280 980.0 0.261 0.261 0.205 0.000 0.000 0.000 3/17280 990.0 0.258 0.258 0.203 0.000 0.000 0.000 3/17280 1000.0 0.256 0.256 0.201 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|