----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:22:34]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.741322600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.818433830000002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.319049120000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 *5 La 0.77944903653941 0.75000000000000 0.51145613000649 138.905 6 La 0.27944903653941 0.75000000000000 0.98854386999351 138.905 7 La 0.72055096346059 0.25000000000000 0.01145613000649 138.905 8 La 0.22055096346059 0.25000000000000 0.48854386999351 138.905 *9 Ga 0.08954503760789 0.75000000000000 0.43239726688397 69.723 10 Ga 0.91045496239211 0.25000000000000 0.56760273311603 69.723 11 Ga 0.41045496239211 0.25000000000000 0.93239726688397 69.723 12 Ga 0.58954503760789 0.75000000000000 0.06760273311603 69.723 *13 O 0.16178260432618 0.96176119965443 0.26876662184328 15.999 14 O 0.16178260432618 0.53823880034557 0.26876662184328 15.999 *15 O 0.05291301711670 0.25000000000000 0.72695979614066 15.999 *16 O 0.59095822336114 0.75000000000000 0.72606497614794 15.999 17 O 0.66178260432618 0.53823880034557 0.23123337815672 15.999 18 O 0.44708698288330 0.75000000000000 0.22695979614066 15.999 19 O 0.33821739567382 0.03823880034557 0.76876662184328 15.999 20 O 0.40904177663886 0.25000000000000 0.27393502385206 15.999 21 O 0.66178260432618 0.96176119965443 0.23123337815672 15.999 22 O 0.09095822336114 0.75000000000000 0.77393502385206 15.999 23 O 0.90904177663886 0.25000000000000 0.22606497614794 15.999 24 O 0.83821739567382 0.03823880034557 0.73123337815672 15.999 25 O 0.33821739567382 0.46176119965443 0.76876662184328 15.999 26 O 0.83821739567382 0.46176119965443 0.73123337815672 15.999 27 O 0.94708698288330 0.75000000000000 0.27304020385934 15.999 28 O 0.55291301711670 0.25000000000000 0.77304020385934 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.741322600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.818433830000002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.319049120000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 2 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 3 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 4 *5 La 0.77944903653941 0.75000000000000 0.51145613000649 138.905 > 5 6 La 0.27944903653941 0.75000000000000 0.98854386999351 138.905 > 6 7 La 0.72055096346059 0.25000000000000 0.01145613000649 138.905 > 7 8 La 0.22055096346059 0.25000000000000 0.48854386999351 138.905 > 8 *9 Ga 0.08954503760789 0.75000000000000 0.43239726688397 69.723 > 9 10 Ga 0.91045496239211 0.25000000000000 0.56760273311603 69.723 > 10 11 Ga 0.41045496239211 0.25000000000000 0.93239726688397 69.723 > 11 12 Ga 0.58954503760789 0.75000000000000 0.06760273311603 69.723 > 12 *13 O 0.16178260432618 0.96176119965443 0.26876662184328 15.999 > 13 14 O 0.16178260432618 0.53823880034557 0.26876662184328 15.999 > 14 *15 O 0.05291301711670 0.25000000000000 0.72695979614066 15.999 > 15 *16 O 0.59095822336114 0.75000000000000 0.72606497614794 15.999 > 16 17 O 0.66178260432618 0.53823880034557 0.23123337815672 15.999 > 17 18 O 0.44708698288330 0.75000000000000 0.22695979614066 15.999 > 18 19 O 0.33821739567382 0.03823880034557 0.76876662184328 15.999 > 19 20 O 0.40904177663886 0.25000000000000 0.27393502385206 15.999 > 20 21 O 0.66178260432618 0.96176119965443 0.23123337815672 15.999 > 21 22 O 0.09095822336114 0.75000000000000 0.77393502385206 15.999 > 22 23 O 0.90904177663886 0.25000000000000 0.22606497614794 15.999 > 23 24 O 0.83821739567382 0.03823880034557 0.73123337815672 15.999 > 24 25 O 0.33821739567382 0.46176119965443 0.76876662184328 15.999 > 25 26 O 0.83821739567382 0.46176119965443 0.73123337815672 15.999 > 26 27 O 0.94708698288330 0.75000000000000 0.27304020385934 15.999 > 27 28 O 0.55291301711670 0.25000000000000 0.77304020385934 15.999 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.741322600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.636867660000004 0.000000000000000 c 0.000000000000000 0.000000000000000 10.638098240000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 5 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 2 6 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 2 7 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 2 8 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 2 9 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 3 10 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 3 11 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 3 12 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 3 13 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 4 14 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 4 15 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 4 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 4 *17 La 0.77944903653941 0.37500000000000 0.25572806500325 138.905 > 5 18 La 0.77944903653941 0.87500000000000 0.25572806500325 138.905 > 5 19 La 0.77944903653941 0.37500000000000 0.75572806500325 138.905 > 5 20 La 0.77944903653941 0.87500000000000 0.75572806500325 138.905 > 5 21 La 0.27944903653941 0.37500000000000 0.49427193499675 138.905 > 6 22 La 0.27944903653941 0.87500000000000 0.49427193499675 138.905 > 6 23 La 0.27944903653941 0.37500000000000 0.99427193499675 138.905 > 6 24 La 0.27944903653941 0.87500000000000 0.99427193499675 138.905 > 6 25 La 0.72055096346059 0.12500000000000 0.00572806500325 138.905 > 7 26 La 0.72055096346059 0.62500000000000 0.00572806500325 138.905 > 7 27 La 0.72055096346059 0.12500000000000 0.50572806500325 138.905 > 7 28 La 0.72055096346059 0.62500000000000 0.50572806500325 138.905 > 7 29 La 0.22055096346059 0.12500000000000 0.24427193499675 138.905 > 8 30 La 0.22055096346059 0.62500000000000 0.24427193499675 138.905 > 8 31 La 0.22055096346059 0.12500000000000 0.74427193499675 138.905 > 8 32 La 0.22055096346059 0.62500000000000 0.74427193499675 138.905 > 8 *33 Ga 0.08954503760789 0.37500000000000 0.21619863344199 69.723 > 9 34 Ga 0.08954503760789 0.87500000000000 0.21619863344199 69.723 > 9 35 Ga 0.08954503760789 0.37500000000000 0.71619863344199 69.723 > 9 36 Ga 0.08954503760789 0.87500000000000 0.71619863344199 69.723 > 9 37 Ga 0.91045496239211 0.12500000000000 0.28380136655801 69.723 > 10 38 Ga 0.91045496239211 0.62500000000000 0.28380136655801 69.723 > 10 39 Ga 0.91045496239211 0.12500000000000 0.78380136655801 69.723 > 10 40 Ga 0.91045496239211 0.62500000000000 0.78380136655801 69.723 > 10 41 Ga 0.41045496239211 0.12500000000000 0.46619863344199 69.723 > 11 42 Ga 0.41045496239211 0.62500000000000 0.46619863344199 69.723 > 11 43 Ga 0.41045496239211 0.12500000000000 0.96619863344199 69.723 > 11 44 Ga 0.41045496239211 0.62500000000000 0.96619863344199 69.723 > 11 45 Ga 0.58954503760789 0.37500000000000 0.03380136655801 69.723 > 12 46 Ga 0.58954503760789 0.87500000000000 0.03380136655801 69.723 > 12 47 Ga 0.58954503760789 0.37500000000000 0.53380136655801 69.723 > 12 48 Ga 0.58954503760789 0.87500000000000 0.53380136655801 69.723 > 12 *49 O 0.16178260432618 0.48088059982721 0.13438331092164 15.999 > 13 50 O 0.16178260432618 0.98088059982721 0.13438331092164 15.999 > 13 51 O 0.16178260432618 0.48088059982721 0.63438331092164 15.999 > 13 52 O 0.16178260432618 0.98088059982721 0.63438331092164 15.999 > 13 53 O 0.16178260432618 0.26911940017279 0.13438331092164 15.999 > 14 54 O 0.16178260432618 0.76911940017279 0.13438331092164 15.999 > 14 55 O 0.16178260432618 0.26911940017279 0.63438331092164 15.999 > 14 56 O 0.16178260432618 0.76911940017279 0.63438331092164 15.999 > 14 *57 O 0.05291301711670 0.12500000000000 0.36347989807033 15.999 > 15 58 O 0.05291301711670 0.62500000000000 0.36347989807033 15.999 > 15 59 O 0.05291301711670 0.12500000000000 0.86347989807033 15.999 > 15 60 O 0.05291301711670 0.62500000000000 0.86347989807033 15.999 > 15 *61 O 0.59095822336114 0.37500000000000 0.36303248807397 15.999 > 16 62 O 0.59095822336114 0.87500000000000 0.36303248807397 15.999 > 16 63 O 0.59095822336114 0.37500000000000 0.86303248807397 15.999 > 16 64 O 0.59095822336114 0.87500000000000 0.86303248807397 15.999 > 16 65 O 0.66178260432618 0.26911940017279 0.11561668907836 15.999 > 17 66 O 0.66178260432618 0.76911940017279 0.11561668907836 15.999 > 17 67 O 0.66178260432618 0.26911940017279 0.61561668907836 15.999 > 17 68 O 0.66178260432618 0.76911940017279 0.61561668907836 15.999 > 17 69 O 0.44708698288330 0.37500000000000 0.11347989807033 15.999 > 18 70 O 0.44708698288330 0.87500000000000 0.11347989807033 15.999 > 18 71 O 0.44708698288330 0.37500000000000 0.61347989807033 15.999 > 18 72 O 0.44708698288330 0.87500000000000 0.61347989807033 15.999 > 18 73 O 0.33821739567382 0.01911940017278 0.38438331092164 15.999 > 19 74 O 0.33821739567382 0.51911940017279 0.38438331092164 15.999 > 19 75 O 0.33821739567382 0.01911940017278 0.88438331092164 15.999 > 19 76 O 0.33821739567382 0.51911940017279 0.88438331092164 15.999 > 19 77 O 0.40904177663886 0.12500000000000 0.13696751192603 15.999 > 20 78 O 0.40904177663886 0.62500000000000 0.13696751192603 15.999 > 20 79 O 0.40904177663886 0.12500000000000 0.63696751192603 15.999 > 20 80 O 0.40904177663886 0.62500000000000 0.63696751192603 15.999 > 20 81 O 0.66178260432618 0.48088059982721 0.11561668907836 15.999 > 21 82 O 0.66178260432618 0.98088059982721 0.11561668907836 15.999 > 21 83 O 0.66178260432618 0.48088059982721 0.61561668907836 15.999 > 21 84 O 0.66178260432618 0.98088059982721 0.61561668907836 15.999 > 21 85 O 0.09095822336114 0.37500000000000 0.38696751192603 15.999 > 22 86 O 0.09095822336114 0.87500000000000 0.38696751192603 15.999 > 22 87 O 0.09095822336114 0.37500000000000 0.88696751192603 15.999 > 22 88 O 0.09095822336114 0.87500000000000 0.88696751192603 15.999 > 22 89 O 0.90904177663886 0.12500000000000 0.11303248807397 15.999 > 23 90 O 0.90904177663886 0.62500000000000 0.11303248807397 15.999 > 23 91 O 0.90904177663886 0.12500000000000 0.61303248807397 15.999 > 23 92 O 0.90904177663886 0.62500000000000 0.61303248807397 15.999 > 23 93 O 0.83821739567382 0.01911940017278 0.36561668907836 15.999 > 24 94 O 0.83821739567382 0.51911940017279 0.36561668907836 15.999 > 24 95 O 0.83821739567382 0.01911940017278 0.86561668907836 15.999 > 24 96 O 0.83821739567382 0.51911940017279 0.86561668907836 15.999 > 24 97 O 0.33821739567382 0.23088059982722 0.38438331092164 15.999 > 25 98 O 0.33821739567382 0.73088059982721 0.38438331092164 15.999 > 25 99 O 0.33821739567382 0.23088059982722 0.88438331092164 15.999 > 25 100 O 0.33821739567382 0.73088059982721 0.88438331092164 15.999 > 25 101 O 0.83821739567382 0.23088059982722 0.36561668907836 15.999 > 26 102 O 0.83821739567382 0.73088059982721 0.36561668907836 15.999 > 26 103 O 0.83821739567382 0.23088059982722 0.86561668907836 15.999 > 26 104 O 0.83821739567382 0.73088059982721 0.86561668907836 15.999 > 26 105 O 0.94708698288330 0.37500000000000 0.13652010192967 15.999 > 27 106 O 0.94708698288330 0.87500000000000 0.13652010192967 15.999 > 27 107 O 0.94708698288330 0.37500000000000 0.63652010192967 15.999 > 27 108 O 0.94708698288330 0.87500000000000 0.63652010192967 15.999 > 27 109 O 0.55291301711670 0.12500000000000 0.38652010192967 15.999 > 28 110 O 0.55291301711670 0.62500000000000 0.38652010192967 15.999 > 28 111 O 0.55291301711670 0.12500000000000 0.88652010192967 15.999 > 28 112 O 0.55291301711670 0.62500000000000 0.88652010192967 15.999 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7794386 0.0000000 0.0000000 0.0000000 3.7333839 0.0000000 0.0000000 0.0000000 3.6975347 -------------------------- Born effective charges -------------------------- 1 Ca 2.1537942 -0.3668423 0.0394236 -0.3132613 2.3742290 -0.2329856 0.0260761 -0.2113007 2.4654785 2 Ca 2.1537942 -0.3668423 -0.0394236 -0.3132613 2.3742290 0.2329856 -0.0260761 0.2113007 2.4654785 3 Ca 2.1537942 0.3668423 0.0394236 0.3132613 2.3742290 0.2329856 0.0260761 0.2113007 2.4654785 4 Ca 2.1537942 0.3668423 -0.0394236 0.3132613 2.3742290 -0.2329856 -0.0260761 -0.2113007 2.4654785 5 La 4.6115803 0.0000000 -0.0331093 0.0000000 4.3762671 0.0000000 0.0423078 0.0000000 3.6791421 6 La 4.6115803 0.0000000 0.0331093 0.0000000 4.3762671 0.0000000 -0.0423078 0.0000000 3.6791421 7 La 4.6115803 0.0000000 0.0331093 0.0000000 4.3762671 0.0000000 -0.0423078 0.0000000 3.6791421 8 La 4.6115803 0.0000000 -0.0331093 0.0000000 4.3762671 0.0000000 0.0423078 0.0000000 3.6791421 9 Ga 2.5060458 0.0000000 0.0514821 0.0000000 2.4630903 0.0000000 -0.0482410 0.0000000 2.7170946 10 Ga 2.5060458 0.0000000 0.0514821 0.0000000 2.4630903 0.0000000 -0.0482410 0.0000000 2.7170946 11 Ga 2.5060458 0.0000000 -0.0514821 0.0000000 2.4630903 0.0000000 0.0482410 0.0000000 2.7170946 12 Ga 2.5060458 0.0000000 -0.0514821 0.0000000 2.4630903 0.0000000 0.0482410 0.0000000 2.7170946 13 O -2.0613002 -0.2352668 0.1308614 -0.2440738 -2.8215194 -0.4307518 0.1194011 -0.4329088 -2.0919438 14 O -2.0613002 0.2352668 0.1308614 0.2440738 -2.8215194 0.4307518 0.1194011 0.4329088 -2.0919438 15 O -2.9816137 0.0000000 0.3476007 0.0000000 -1.8008609 0.0000000 0.3503004 0.0000000 -2.0871097 16 O -2.1672062 0.0000000 0.1473409 0.0000000 -1.7696867 0.0000000 0.2222240 0.0000000 -2.5907180 17 O -2.0613002 0.2352668 -0.1308614 0.2440738 -2.8215194 -0.4307518 -0.1194011 -0.4329088 -2.0919438 18 O -2.9816137 0.0000000 -0.3476007 0.0000000 -1.8008609 0.0000000 -0.3503004 0.0000000 -2.0871097 19 O -2.0613002 -0.2352668 -0.1308614 -0.2440738 -2.8215194 0.4307518 -0.1194011 0.4329088 -2.0919438 20 O -2.1672062 0.0000000 0.1473409 0.0000000 -1.7696867 0.0000000 0.2222240 0.0000000 -2.5907180 21 O -2.0613002 -0.2352668 -0.1308614 -0.2440738 -2.8215194 0.4307518 -0.1194011 0.4329088 -2.0919438 22 O -2.1672062 0.0000000 -0.1473409 0.0000000 -1.7696867 0.0000000 -0.2222240 0.0000000 -2.5907180 23 O -2.1672062 0.0000000 -0.1473409 0.0000000 -1.7696867 0.0000000 -0.2222240 0.0000000 -2.5907180 24 O -2.0613002 -0.2352668 0.1308614 -0.2440738 -2.8215194 -0.4307518 0.1194011 -0.4329088 -2.0919438 25 O -2.0613002 0.2352668 -0.1308614 0.2440738 -2.8215194 -0.4307518 -0.1194011 -0.4329088 -2.0919438 26 O -2.0613002 0.2352668 0.1308614 0.2440738 -2.8215194 0.4307518 0.1194011 0.4329088 -2.0919438 27 O -2.9816137 0.0000000 0.3476007 0.0000000 -1.8008609 0.0000000 0.3503004 0.0000000 -2.0871097 28 O -2.9816137 0.0000000 -0.3476007 0.0000000 -1.8008609 0.0000000 -0.3503004 0.0000000 -2.0871097 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.040 Solver_block: 200 / 480 - Time: 3.053 Solver_block: 300 / 480 - Time: 3.058 Solver_block: 400 / 480 - Time: 3.056 Solver_block: 480 / 480 - Time: 2.465 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.723 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 15:23:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:23:09]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.741322600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.818433830000002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.319049120000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 5 La 0.77944903653941 0.75000000000000 0.51145613000649 138.905 6 La 0.27944903653941 0.75000000000000 0.98854386999351 138.905 7 La 0.72055096346059 0.25000000000000 0.01145613000649 138.905 8 La 0.22055096346059 0.25000000000000 0.48854386999351 138.905 9 Ga 0.08954503760789 0.75000000000000 0.43239726688397 69.723 10 Ga 0.91045496239211 0.25000000000000 0.56760273311603 69.723 11 Ga 0.41045496239211 0.25000000000000 0.93239726688397 69.723 12 Ga 0.58954503760789 0.75000000000000 0.06760273311603 69.723 13 O 0.16178260432618 0.96176119965443 0.26876662184328 15.999 14 O 0.16178260432618 0.53823880034557 0.26876662184328 15.999 15 O 0.05291301711670 0.25000000000000 0.72695979614066 15.999 16 O 0.59095822336114 0.75000000000000 0.72606497614794 15.999 17 O 0.66178260432618 0.53823880034557 0.23123337815672 15.999 18 O 0.44708698288330 0.75000000000000 0.22695979614066 15.999 19 O 0.33821739567382 0.03823880034557 0.76876662184328 15.999 20 O 0.40904177663886 0.25000000000000 0.27393502385206 15.999 21 O 0.66178260432618 0.96176119965443 0.23123337815672 15.999 22 O 0.09095822336114 0.75000000000000 0.77393502385206 15.999 23 O 0.90904177663886 0.25000000000000 0.22606497614794 15.999 24 O 0.83821739567382 0.03823880034557 0.73123337815672 15.999 25 O 0.33821739567382 0.46176119965443 0.76876662184328 15.999 26 O 0.83821739567382 0.46176119965443 0.73123337815672 15.999 27 O 0.94708698288330 0.75000000000000 0.27304020385934 15.999 28 O 0.55291301711670 0.25000000000000 0.77304020385934 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.741322600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.636867660000004 0.000000000000000 c 0.000000000000000 0.000000000000000 10.638098240000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 5 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 5 6 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 5 7 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 5 9 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 9 10 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 9 11 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 9 12 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 9 13 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 13 14 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 13 15 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 13 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 13 17 La 0.77944903653941 0.37500000000000 0.25572806500325 138.905 > 17 18 La 0.77944903653941 0.87500000000000 0.25572806500325 138.905 > 17 19 La 0.77944903653941 0.37500000000000 0.75572806500325 138.905 > 17 20 La 0.77944903653941 0.87500000000000 0.75572806500325 138.905 > 17 21 La 0.27944903653941 0.37500000000000 0.49427193499675 138.905 > 21 22 La 0.27944903653941 0.87500000000000 0.49427193499675 138.905 > 21 23 La 0.27944903653941 0.37500000000000 0.99427193499675 138.905 > 21 24 La 0.27944903653941 0.87500000000000 0.99427193499675 138.905 > 21 25 La 0.72055096346059 0.12500000000000 0.00572806500325 138.905 > 25 26 La 0.72055096346059 0.62500000000000 0.00572806500325 138.905 > 25 27 La 0.72055096346059 0.12500000000000 0.50572806500325 138.905 > 25 28 La 0.72055096346059 0.62500000000000 0.50572806500325 138.905 > 25 29 La 0.22055096346059 0.12500000000000 0.24427193499675 138.905 > 29 30 La 0.22055096346059 0.62500000000000 0.24427193499675 138.905 > 29 31 La 0.22055096346059 0.12500000000000 0.74427193499675 138.905 > 29 32 La 0.22055096346059 0.62500000000000 0.74427193499675 138.905 > 29 33 Ga 0.08954503760789 0.37500000000000 0.21619863344199 69.723 > 33 34 Ga 0.08954503760789 0.87500000000000 0.21619863344199 69.723 > 33 35 Ga 0.08954503760789 0.37500000000000 0.71619863344199 69.723 > 33 36 Ga 0.08954503760789 0.87500000000000 0.71619863344199 69.723 > 33 37 Ga 0.91045496239211 0.12500000000000 0.28380136655801 69.723 > 37 38 Ga 0.91045496239211 0.62500000000000 0.28380136655801 69.723 > 37 39 Ga 0.91045496239211 0.12500000000000 0.78380136655801 69.723 > 37 40 Ga 0.91045496239211 0.62500000000000 0.78380136655801 69.723 > 37 41 Ga 0.41045496239211 0.12500000000000 0.46619863344199 69.723 > 41 42 Ga 0.41045496239211 0.62500000000000 0.46619863344199 69.723 > 41 43 Ga 0.41045496239211 0.12500000000000 0.96619863344199 69.723 > 41 44 Ga 0.41045496239211 0.62500000000000 0.96619863344199 69.723 > 41 45 Ga 0.58954503760789 0.37500000000000 0.03380136655801 69.723 > 45 46 Ga 0.58954503760789 0.87500000000000 0.03380136655801 69.723 > 45 47 Ga 0.58954503760789 0.37500000000000 0.53380136655801 69.723 > 45 48 Ga 0.58954503760789 0.87500000000000 0.53380136655801 69.723 > 45 49 O 0.16178260432618 0.48088059982721 0.13438331092164 15.999 > 49 50 O 0.16178260432618 0.98088059982721 0.13438331092164 15.999 > 49 51 O 0.16178260432618 0.48088059982721 0.63438331092164 15.999 > 49 52 O 0.16178260432618 0.98088059982721 0.63438331092164 15.999 > 49 53 O 0.16178260432618 0.26911940017279 0.13438331092164 15.999 > 53 54 O 0.16178260432618 0.76911940017279 0.13438331092164 15.999 > 53 55 O 0.16178260432618 0.26911940017279 0.63438331092164 15.999 > 53 56 O 0.16178260432618 0.76911940017279 0.63438331092164 15.999 > 53 57 O 0.05291301711670 0.12500000000000 0.36347989807033 15.999 > 57 58 O 0.05291301711670 0.62500000000000 0.36347989807033 15.999 > 57 59 O 0.05291301711670 0.12500000000000 0.86347989807033 15.999 > 57 60 O 0.05291301711670 0.62500000000000 0.86347989807033 15.999 > 57 61 O 0.59095822336114 0.37500000000000 0.36303248807397 15.999 > 61 62 O 0.59095822336114 0.87500000000000 0.36303248807397 15.999 > 61 63 O 0.59095822336114 0.37500000000000 0.86303248807397 15.999 > 61 64 O 0.59095822336114 0.87500000000000 0.86303248807397 15.999 > 61 65 O 0.66178260432618 0.26911940017279 0.11561668907836 15.999 > 65 66 O 0.66178260432618 0.76911940017279 0.11561668907836 15.999 > 65 67 O 0.66178260432618 0.26911940017279 0.61561668907836 15.999 > 65 68 O 0.66178260432618 0.76911940017279 0.61561668907836 15.999 > 65 69 O 0.44708698288330 0.37500000000000 0.11347989807033 15.999 > 69 70 O 0.44708698288330 0.87500000000000 0.11347989807033 15.999 > 69 71 O 0.44708698288330 0.37500000000000 0.61347989807033 15.999 > 69 72 O 0.44708698288330 0.87500000000000 0.61347989807033 15.999 > 69 73 O 0.33821739567382 0.01911940017278 0.38438331092164 15.999 > 73 74 O 0.33821739567382 0.51911940017279 0.38438331092164 15.999 > 73 75 O 0.33821739567382 0.01911940017278 0.88438331092164 15.999 > 73 76 O 0.33821739567382 0.51911940017279 0.88438331092164 15.999 > 73 77 O 0.40904177663886 0.12500000000000 0.13696751192603 15.999 > 77 78 O 0.40904177663886 0.62500000000000 0.13696751192603 15.999 > 77 79 O 0.40904177663886 0.12500000000000 0.63696751192603 15.999 > 77 80 O 0.40904177663886 0.62500000000000 0.63696751192603 15.999 > 77 81 O 0.66178260432618 0.48088059982721 0.11561668907836 15.999 > 81 82 O 0.66178260432618 0.98088059982721 0.11561668907836 15.999 > 81 83 O 0.66178260432618 0.48088059982721 0.61561668907836 15.999 > 81 84 O 0.66178260432618 0.98088059982721 0.61561668907836 15.999 > 81 85 O 0.09095822336114 0.37500000000000 0.38696751192603 15.999 > 85 86 O 0.09095822336114 0.87500000000000 0.38696751192603 15.999 > 85 87 O 0.09095822336114 0.37500000000000 0.88696751192603 15.999 > 85 88 O 0.09095822336114 0.87500000000000 0.88696751192603 15.999 > 85 89 O 0.90904177663886 0.12500000000000 0.11303248807397 15.999 > 89 90 O 0.90904177663886 0.62500000000000 0.11303248807397 15.999 > 89 91 O 0.90904177663886 0.12500000000000 0.61303248807397 15.999 > 89 92 O 0.90904177663886 0.62500000000000 0.61303248807397 15.999 > 89 93 O 0.83821739567382 0.01911940017278 0.36561668907836 15.999 > 93 94 O 0.83821739567382 0.51911940017279 0.36561668907836 15.999 > 93 95 O 0.83821739567382 0.01911940017278 0.86561668907836 15.999 > 93 96 O 0.83821739567382 0.51911940017279 0.86561668907836 15.999 > 93 97 O 0.33821739567382 0.23088059982722 0.38438331092164 15.999 > 97 98 O 0.33821739567382 0.73088059982721 0.38438331092164 15.999 > 97 99 O 0.33821739567382 0.23088059982722 0.88438331092164 15.999 > 97 100 O 0.33821739567382 0.73088059982721 0.88438331092164 15.999 > 97 101 O 0.83821739567382 0.23088059982722 0.36561668907836 15.999 > 101 102 O 0.83821739567382 0.73088059982721 0.36561668907836 15.999 > 101 103 O 0.83821739567382 0.23088059982722 0.86561668907836 15.999 > 101 104 O 0.83821739567382 0.73088059982721 0.86561668907836 15.999 > 101 105 O 0.94708698288330 0.37500000000000 0.13652010192967 15.999 > 105 106 O 0.94708698288330 0.87500000000000 0.13652010192967 15.999 > 105 107 O 0.94708698288330 0.37500000000000 0.63652010192967 15.999 > 105 108 O 0.94708698288330 0.87500000000000 0.63652010192967 15.999 > 105 109 O 0.55291301711670 0.12500000000000 0.38652010192967 15.999 > 109 110 O 0.55291301711670 0.62500000000000 0.38652010192967 15.999 > 109 111 O 0.55291301711670 0.12500000000000 0.88652010192967 15.999 > 109 112 O 0.55291301711670 0.62500000000000 0.88652010192967 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7794386 0.0000000 0.0000000 0.0000000 3.7333839 0.0000000 0.0000000 0.0000000 3.6975347 -------------------------- Born effective charges -------------------------- 1 Ca 2.1537942 -0.3668423 0.0394236 -0.3132613 2.3742290 -0.2329856 0.0260761 -0.2113007 2.4654785 2 Ca 2.1537942 -0.3668423 -0.0394236 -0.3132613 2.3742290 0.2329856 -0.0260761 0.2113007 2.4654785 3 Ca 2.1537942 0.3668423 0.0394236 0.3132613 2.3742290 0.2329856 0.0260761 0.2113007 2.4654785 4 Ca 2.1537942 0.3668423 -0.0394236 0.3132613 2.3742290 -0.2329856 -0.0260761 -0.2113007 2.4654785 5 La 4.6115803 0.0000000 -0.0331093 0.0000000 4.3762671 0.0000000 0.0423078 0.0000000 3.6791421 6 La 4.6115803 0.0000000 0.0331093 0.0000000 4.3762671 0.0000000 -0.0423078 0.0000000 3.6791421 7 La 4.6115803 0.0000000 0.0331093 0.0000000 4.3762671 0.0000000 -0.0423078 0.0000000 3.6791421 8 La 4.6115803 0.0000000 -0.0331093 0.0000000 4.3762671 0.0000000 0.0423078 0.0000000 3.6791421 9 Ga 2.5060458 0.0000000 0.0514821 0.0000000 2.4630903 0.0000000 -0.0482410 0.0000000 2.7170946 10 Ga 2.5060458 0.0000000 0.0514821 0.0000000 2.4630903 0.0000000 -0.0482410 0.0000000 2.7170946 11 Ga 2.5060458 0.0000000 -0.0514821 0.0000000 2.4630903 0.0000000 0.0482410 0.0000000 2.7170946 12 Ga 2.5060458 0.0000000 -0.0514821 0.0000000 2.4630903 0.0000000 0.0482410 0.0000000 2.7170946 13 O -2.0613002 -0.2352668 0.1308614 -0.2440738 -2.8215194 -0.4307518 0.1194011 -0.4329088 -2.0919438 14 O -2.0613002 0.2352668 0.1308614 0.2440738 -2.8215194 0.4307518 0.1194011 0.4329088 -2.0919438 15 O -2.9816137 0.0000000 0.3476007 0.0000000 -1.8008609 0.0000000 0.3503004 0.0000000 -2.0871097 16 O -2.1672062 0.0000000 0.1473409 0.0000000 -1.7696867 0.0000000 0.2222240 0.0000000 -2.5907180 17 O -2.0613002 0.2352668 -0.1308614 0.2440738 -2.8215194 -0.4307518 -0.1194011 -0.4329088 -2.0919438 18 O -2.9816137 0.0000000 -0.3476007 0.0000000 -1.8008609 0.0000000 -0.3503004 0.0000000 -2.0871097 19 O -2.0613002 -0.2352668 -0.1308614 -0.2440738 -2.8215194 0.4307518 -0.1194011 0.4329088 -2.0919438 20 O -2.1672062 0.0000000 0.1473409 0.0000000 -1.7696867 0.0000000 0.2222240 0.0000000 -2.5907180 21 O -2.0613002 -0.2352668 -0.1308614 -0.2440738 -2.8215194 0.4307518 -0.1194011 0.4329088 -2.0919438 22 O -2.1672062 0.0000000 -0.1473409 0.0000000 -1.7696867 0.0000000 -0.2222240 0.0000000 -2.5907180 23 O -2.1672062 0.0000000 -0.1473409 0.0000000 -1.7696867 0.0000000 -0.2222240 0.0000000 -2.5907180 24 O -2.0613002 -0.2352668 0.1308614 -0.2440738 -2.8215194 -0.4307518 0.1194011 -0.4329088 -2.0919438 25 O -2.0613002 0.2352668 -0.1308614 0.2440738 -2.8215194 -0.4307518 -0.1194011 -0.4329088 -2.0919438 26 O -2.0613002 0.2352668 0.1308614 0.2440738 -2.8215194 0.4307518 0.1194011 0.4329088 -2.0919438 27 O -2.9816137 0.0000000 0.3476007 0.0000000 -1.8008609 0.0000000 0.3503004 0.0000000 -2.0871097 28 O -2.9816137 0.0000000 -0.3476007 0.0000000 -1.8008609 0.0000000 -0.3503004 0.0000000 -2.0871097 ---------------------------------------------------------------------------- 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[ 17, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, 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: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (yx) 0.00000002 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:23:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:23:34]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.741322600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.818433830000002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.319049120000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 5 La 0.77944903653941 0.75000000000000 0.51145613000649 138.905 6 La 0.27944903653941 0.75000000000000 0.98854386999351 138.905 7 La 0.72055096346059 0.25000000000000 0.01145613000649 138.905 8 La 0.22055096346059 0.25000000000000 0.48854386999351 138.905 9 Ga 0.08954503760789 0.75000000000000 0.43239726688397 69.723 10 Ga 0.91045496239211 0.25000000000000 0.56760273311603 69.723 11 Ga 0.41045496239211 0.25000000000000 0.93239726688397 69.723 12 Ga 0.58954503760789 0.75000000000000 0.06760273311603 69.723 13 O 0.16178260432618 0.96176119965443 0.26876662184328 15.999 14 O 0.16178260432618 0.53823880034557 0.26876662184328 15.999 15 O 0.05291301711670 0.25000000000000 0.72695979614066 15.999 16 O 0.59095822336114 0.75000000000000 0.72606497614794 15.999 17 O 0.66178260432618 0.53823880034557 0.23123337815672 15.999 18 O 0.44708698288330 0.75000000000000 0.22695979614066 15.999 19 O 0.33821739567382 0.03823880034557 0.76876662184328 15.999 20 O 0.40904177663886 0.25000000000000 0.27393502385206 15.999 21 O 0.66178260432618 0.96176119965443 0.23123337815672 15.999 22 O 0.09095822336114 0.75000000000000 0.77393502385206 15.999 23 O 0.90904177663886 0.25000000000000 0.22606497614794 15.999 24 O 0.83821739567382 0.03823880034557 0.73123337815672 15.999 25 O 0.33821739567382 0.46176119965443 0.76876662184328 15.999 26 O 0.83821739567382 0.46176119965443 0.73123337815672 15.999 27 O 0.94708698288330 0.75000000000000 0.27304020385934 15.999 28 O 0.55291301711670 0.25000000000000 0.77304020385934 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.741322600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.636867660000004 0.000000000000000 c 0.000000000000000 0.000000000000000 10.638098240000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 5 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 5 6 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 5 7 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 5 9 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 9 10 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 9 11 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 9 12 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 9 13 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 13 14 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 13 15 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 13 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 13 17 La 0.77944903653941 0.37500000000000 0.25572806500325 138.905 > 17 18 La 0.77944903653941 0.87500000000000 0.25572806500325 138.905 > 17 19 La 0.77944903653941 0.37500000000000 0.75572806500325 138.905 > 17 20 La 0.77944903653941 0.87500000000000 0.75572806500325 138.905 > 17 21 La 0.27944903653941 0.37500000000000 0.49427193499675 138.905 > 21 22 La 0.27944903653941 0.87500000000000 0.49427193499675 138.905 > 21 23 La 0.27944903653941 0.37500000000000 0.99427193499675 138.905 > 21 24 La 0.27944903653941 0.87500000000000 0.99427193499675 138.905 > 21 25 La 0.72055096346059 0.12500000000000 0.00572806500325 138.905 > 25 26 La 0.72055096346059 0.62500000000000 0.00572806500325 138.905 > 25 27 La 0.72055096346059 0.12500000000000 0.50572806500325 138.905 > 25 28 La 0.72055096346059 0.62500000000000 0.50572806500325 138.905 > 25 29 La 0.22055096346059 0.12500000000000 0.24427193499675 138.905 > 29 30 La 0.22055096346059 0.62500000000000 0.24427193499675 138.905 > 29 31 La 0.22055096346059 0.12500000000000 0.74427193499675 138.905 > 29 32 La 0.22055096346059 0.62500000000000 0.74427193499675 138.905 > 29 33 Ga 0.08954503760789 0.37500000000000 0.21619863344199 69.723 > 33 34 Ga 0.08954503760789 0.87500000000000 0.21619863344199 69.723 > 33 35 Ga 0.08954503760789 0.37500000000000 0.71619863344199 69.723 > 33 36 Ga 0.08954503760789 0.87500000000000 0.71619863344199 69.723 > 33 37 Ga 0.91045496239211 0.12500000000000 0.28380136655801 69.723 > 37 38 Ga 0.91045496239211 0.62500000000000 0.28380136655801 69.723 > 37 39 Ga 0.91045496239211 0.12500000000000 0.78380136655801 69.723 > 37 40 Ga 0.91045496239211 0.62500000000000 0.78380136655801 69.723 > 37 41 Ga 0.41045496239211 0.12500000000000 0.46619863344199 69.723 > 41 42 Ga 0.41045496239211 0.62500000000000 0.46619863344199 69.723 > 41 43 Ga 0.41045496239211 0.12500000000000 0.96619863344199 69.723 > 41 44 Ga 0.41045496239211 0.62500000000000 0.96619863344199 69.723 > 41 45 Ga 0.58954503760789 0.37500000000000 0.03380136655801 69.723 > 45 46 Ga 0.58954503760789 0.87500000000000 0.03380136655801 69.723 > 45 47 Ga 0.58954503760789 0.37500000000000 0.53380136655801 69.723 > 45 48 Ga 0.58954503760789 0.87500000000000 0.53380136655801 69.723 > 45 49 O 0.16178260432618 0.48088059982721 0.13438331092164 15.999 > 49 50 O 0.16178260432618 0.98088059982721 0.13438331092164 15.999 > 49 51 O 0.16178260432618 0.48088059982721 0.63438331092164 15.999 > 49 52 O 0.16178260432618 0.98088059982721 0.63438331092164 15.999 > 49 53 O 0.16178260432618 0.26911940017279 0.13438331092164 15.999 > 53 54 O 0.16178260432618 0.76911940017279 0.13438331092164 15.999 > 53 55 O 0.16178260432618 0.26911940017279 0.63438331092164 15.999 > 53 56 O 0.16178260432618 0.76911940017279 0.63438331092164 15.999 > 53 57 O 0.05291301711670 0.12500000000000 0.36347989807033 15.999 > 57 58 O 0.05291301711670 0.62500000000000 0.36347989807033 15.999 > 57 59 O 0.05291301711670 0.12500000000000 0.86347989807033 15.999 > 57 60 O 0.05291301711670 0.62500000000000 0.86347989807033 15.999 > 57 61 O 0.59095822336114 0.37500000000000 0.36303248807397 15.999 > 61 62 O 0.59095822336114 0.87500000000000 0.36303248807397 15.999 > 61 63 O 0.59095822336114 0.37500000000000 0.86303248807397 15.999 > 61 64 O 0.59095822336114 0.87500000000000 0.86303248807397 15.999 > 61 65 O 0.66178260432618 0.26911940017279 0.11561668907836 15.999 > 65 66 O 0.66178260432618 0.76911940017279 0.11561668907836 15.999 > 65 67 O 0.66178260432618 0.26911940017279 0.61561668907836 15.999 > 65 68 O 0.66178260432618 0.76911940017279 0.61561668907836 15.999 > 65 69 O 0.44708698288330 0.37500000000000 0.11347989807033 15.999 > 69 70 O 0.44708698288330 0.87500000000000 0.11347989807033 15.999 > 69 71 O 0.44708698288330 0.37500000000000 0.61347989807033 15.999 > 69 72 O 0.44708698288330 0.87500000000000 0.61347989807033 15.999 > 69 73 O 0.33821739567382 0.01911940017278 0.38438331092164 15.999 > 73 74 O 0.33821739567382 0.51911940017279 0.38438331092164 15.999 > 73 75 O 0.33821739567382 0.01911940017278 0.88438331092164 15.999 > 73 76 O 0.33821739567382 0.51911940017279 0.88438331092164 15.999 > 73 77 O 0.40904177663886 0.12500000000000 0.13696751192603 15.999 > 77 78 O 0.40904177663886 0.62500000000000 0.13696751192603 15.999 > 77 79 O 0.40904177663886 0.12500000000000 0.63696751192603 15.999 > 77 80 O 0.40904177663886 0.62500000000000 0.63696751192603 15.999 > 77 81 O 0.66178260432618 0.48088059982721 0.11561668907836 15.999 > 81 82 O 0.66178260432618 0.98088059982721 0.11561668907836 15.999 > 81 83 O 0.66178260432618 0.48088059982721 0.61561668907836 15.999 > 81 84 O 0.66178260432618 0.98088059982721 0.61561668907836 15.999 > 81 85 O 0.09095822336114 0.37500000000000 0.38696751192603 15.999 > 85 86 O 0.09095822336114 0.87500000000000 0.38696751192603 15.999 > 85 87 O 0.09095822336114 0.37500000000000 0.88696751192603 15.999 > 85 88 O 0.09095822336114 0.87500000000000 0.88696751192603 15.999 > 85 89 O 0.90904177663886 0.12500000000000 0.11303248807397 15.999 > 89 90 O 0.90904177663886 0.62500000000000 0.11303248807397 15.999 > 89 91 O 0.90904177663886 0.12500000000000 0.61303248807397 15.999 > 89 92 O 0.90904177663886 0.62500000000000 0.61303248807397 15.999 > 89 93 O 0.83821739567382 0.01911940017278 0.36561668907836 15.999 > 93 94 O 0.83821739567382 0.51911940017279 0.36561668907836 15.999 > 93 95 O 0.83821739567382 0.01911940017278 0.86561668907836 15.999 > 93 96 O 0.83821739567382 0.51911940017279 0.86561668907836 15.999 > 93 97 O 0.33821739567382 0.23088059982722 0.38438331092164 15.999 > 97 98 O 0.33821739567382 0.73088059982721 0.38438331092164 15.999 > 97 99 O 0.33821739567382 0.23088059982722 0.88438331092164 15.999 > 97 100 O 0.33821739567382 0.73088059982721 0.88438331092164 15.999 > 97 101 O 0.83821739567382 0.23088059982722 0.36561668907836 15.999 > 101 102 O 0.83821739567382 0.73088059982721 0.36561668907836 15.999 > 101 103 O 0.83821739567382 0.23088059982722 0.86561668907836 15.999 > 101 104 O 0.83821739567382 0.73088059982721 0.86561668907836 15.999 > 101 105 O 0.94708698288330 0.37500000000000 0.13652010192967 15.999 > 105 106 O 0.94708698288330 0.87500000000000 0.13652010192967 15.999 > 105 107 O 0.94708698288330 0.37500000000000 0.63652010192967 15.999 > 105 108 O 0.94708698288330 0.87500000000000 0.63652010192967 15.999 > 105 109 O 0.55291301711670 0.12500000000000 0.38652010192967 15.999 > 109 110 O 0.55291301711670 0.62500000000000 0.38652010192967 15.999 > 109 111 O 0.55291301711670 0.12500000000000 0.88652010192967 15.999 > 109 112 O 0.55291301711670 0.62500000000000 0.88652010192967 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7794386 0.0000000 0.0000000 0.0000000 3.7333839 0.0000000 0.0000000 0.0000000 3.6975347 -------------------------- Born effective charges -------------------------- 1 Ca 2.1537942 -0.3668423 0.0394236 -0.3132613 2.3742290 -0.2329856 0.0260761 -0.2113007 2.4654785 2 Ca 2.1537942 -0.3668423 -0.0394236 -0.3132613 2.3742290 0.2329856 -0.0260761 0.2113007 2.4654785 3 Ca 2.1537942 0.3668423 0.0394236 0.3132613 2.3742290 0.2329856 0.0260761 0.2113007 2.4654785 4 Ca 2.1537942 0.3668423 -0.0394236 0.3132613 2.3742290 -0.2329856 -0.0260761 -0.2113007 2.4654785 5 La 4.6115803 0.0000000 -0.0331093 0.0000000 4.3762671 0.0000000 0.0423078 0.0000000 3.6791421 6 La 4.6115803 0.0000000 0.0331093 0.0000000 4.3762671 0.0000000 -0.0423078 0.0000000 3.6791421 7 La 4.6115803 0.0000000 0.0331093 0.0000000 4.3762671 0.0000000 -0.0423078 0.0000000 3.6791421 8 La 4.6115803 0.0000000 -0.0331093 0.0000000 4.3762671 0.0000000 0.0423078 0.0000000 3.6791421 9 Ga 2.5060458 0.0000000 0.0514821 0.0000000 2.4630903 0.0000000 -0.0482410 0.0000000 2.7170946 10 Ga 2.5060458 0.0000000 0.0514821 0.0000000 2.4630903 0.0000000 -0.0482410 0.0000000 2.7170946 11 Ga 2.5060458 0.0000000 -0.0514821 0.0000000 2.4630903 0.0000000 0.0482410 0.0000000 2.7170946 12 Ga 2.5060458 0.0000000 -0.0514821 0.0000000 2.4630903 0.0000000 0.0482410 0.0000000 2.7170946 13 O -2.0613002 -0.2352668 0.1308614 -0.2440738 -2.8215194 -0.4307518 0.1194011 -0.4329088 -2.0919438 14 O -2.0613002 0.2352668 0.1308614 0.2440738 -2.8215194 0.4307518 0.1194011 0.4329088 -2.0919438 15 O -2.9816137 0.0000000 0.3476007 0.0000000 -1.8008609 0.0000000 0.3503004 0.0000000 -2.0871097 16 O -2.1672062 0.0000000 0.1473409 0.0000000 -1.7696867 0.0000000 0.2222240 0.0000000 -2.5907180 17 O -2.0613002 0.2352668 -0.1308614 0.2440738 -2.8215194 -0.4307518 -0.1194011 -0.4329088 -2.0919438 18 O -2.9816137 0.0000000 -0.3476007 0.0000000 -1.8008609 0.0000000 -0.3503004 0.0000000 -2.0871097 19 O -2.0613002 -0.2352668 -0.1308614 -0.2440738 -2.8215194 0.4307518 -0.1194011 0.4329088 -2.0919438 20 O -2.1672062 0.0000000 0.1473409 0.0000000 -1.7696867 0.0000000 0.2222240 0.0000000 -2.5907180 21 O -2.0613002 -0.2352668 -0.1308614 -0.2440738 -2.8215194 0.4307518 -0.1194011 0.4329088 -2.0919438 22 O -2.1672062 0.0000000 -0.1473409 0.0000000 -1.7696867 0.0000000 -0.2222240 0.0000000 -2.5907180 23 O -2.1672062 0.0000000 -0.1473409 0.0000000 -1.7696867 0.0000000 -0.2222240 0.0000000 -2.5907180 24 O -2.0613002 -0.2352668 0.1308614 -0.2440738 -2.8215194 -0.4307518 0.1194011 -0.4329088 -2.0919438 25 O -2.0613002 0.2352668 -0.1308614 0.2440738 -2.8215194 -0.4307518 -0.1194011 -0.4329088 -2.0919438 26 O -2.0613002 0.2352668 0.1308614 0.2440738 -2.8215194 0.4307518 0.1194011 0.4329088 -2.0919438 27 O -2.9816137 0.0000000 0.3476007 0.0000000 -1.8008609 0.0000000 0.3503004 0.0000000 -2.0871097 28 O -2.9816137 0.0000000 -0.3476007 0.0000000 -1.8008609 0.0000000 -0.3503004 0.0000000 -2.0871097 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 9 ] 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: 0.55, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 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 2.041 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.484 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 5.705 ( 0.000 0.000 0.000) 0.000 5.805 ( 0.000 0.000 0.000) 0.000 5.812 ( 0.000 0.000 0.000) 0.000 6.168 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 7.102 ( 0.000 0.000 0.000) 0.000 7.478 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 7.756 ( 0.000 0.000 0.000) 0.000 7.961 ( 0.000 0.000 0.000) 0.000 8.007 ( 0.000 0.000 0.000) 0.000 8.020 ( 0.000 0.000 0.000) 0.000 8.228 ( 0.000 0.000 0.000) 0.000 8.280 ( 0.000 0.000 0.000) 0.000 8.377 ( 0.000 0.000 0.000) 0.000 8.432 ( 0.000 0.000 0.000) 0.000 8.763 ( 0.000 0.000 0.000) 0.000 8.933 ( 0.000 0.000 0.000) 0.000 8.972 ( 0.000 0.000 0.000) 0.000 9.220 ( 0.000 0.000 0.000) 0.000 9.265 ( 0.000 0.000 0.000) 0.000 9.336 ( 0.000 0.000 0.000) 0.000 9.618 ( 0.000 0.000 0.000) 0.000 9.623 ( 0.000 0.000 0.000) 0.000 9.637 ( 0.000 0.000 0.000) 0.000 9.773 ( 0.000 0.000 0.000) 0.000 9.824 ( 0.000 0.000 0.000) 0.000 9.884 ( 0.000 0.000 0.000) 0.000 10.088 ( 0.000 0.000 0.000) 0.000 10.141 ( 0.000 0.000 0.000) 0.000 10.386 ( 0.000 0.000 0.000) 0.000 10.402 ( 0.000 0.000 0.000) 0.000 10.777 ( 0.000 0.000 0.000) 0.000 10.907 ( 0.000 0.000 0.000) 0.000 11.323 ( 0.000 0.000 0.000) 0.000 11.769 ( 0.000 0.000 0.000) 0.000 12.483 ( 0.000 0.000 0.000) 0.000 12.643 ( 0.000 0.000 0.000) 0.000 12.643 ( 0.000 0.000 0.000) 0.000 12.825 ( 0.000 0.000 0.000) 0.000 13.214 ( 0.000 0.000 0.000) 0.000 13.974 ( 0.000 0.000 0.000) 0.000 14.844 ( 0.000 0.000 0.000) 0.000 14.885 ( 0.000 0.000 0.000) 0.000 14.890 ( 0.000 0.000 0.000) 0.000 14.919 ( 0.000 0.000 0.000) 0.000 15.040 ( 0.000 0.000 0.000) 0.000 15.072 ( 0.000 0.000 0.000) 0.000 16.720 ( 0.000 0.000 0.000) 0.000 17.712 ( 0.000 0.000 0.000) 0.000 18.374 ( 0.000 0.000 0.000) 0.000 18.375 ( 0.000 0.000 0.000) 0.000 18.846 ( 0.000 0.000 0.000) 0.000 18.953 ( 0.000 0.000 0.000) 0.000 18.980 ( 0.000 0.000 0.000) 0.000 19.177 ( 0.000 0.000 0.000) 0.000 19.192 ( 0.000 0.000 0.000) 0.000 19.412 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 28.766 0.000 0.000) 28.766 0.696 ( 32.169 0.000 0.000) 32.169 1.162 ( 51.198 0.000 0.000) 51.198 1.706 ( -20.603 0.000 0.000) 20.603 2.063 ( -23.554 0.000 0.000) 23.554 2.446 ( 15.780 0.000 0.000) 15.780 3.100 ( -9.355 0.000 0.000) 9.355 3.110 ( -2.395 0.000 0.000) 2.395 3.139 ( -15.142 0.000 0.000) 15.142 3.287 ( 19.288 0.000 0.000) 19.288 3.347 ( -30.450 0.000 0.000) 30.450 3.677 ( 5.767 0.000 0.000) 5.767 3.702 ( 5.495 0.000 0.000) 5.495 3.799 ( 10.325 0.000 0.000) 10.325 3.822 ( 10.734 0.000 0.000) 10.734 3.971 ( -11.383 0.000 0.000) 11.383 4.139 ( -3.481 0.000 0.000) 3.481 4.327 ( -6.071 0.000 0.000) 6.071 5.008 ( 1.198 0.000 0.000) 1.198 5.077 ( -0.033 0.000 0.000) 0.033 5.241 ( -5.829 0.000 0.000) 5.829 5.281 ( -10.751 0.000 0.000) 10.751 5.564 ( 2.660 0.000 0.000) 2.660 5.586 ( 0.555 0.000 0.000) 0.555 5.809 ( 4.973 0.000 0.000) 4.973 5.835 ( 1.747 0.000 0.000) 1.747 5.859 ( 2.519 0.000 0.000) 2.519 6.015 ( 6.277 0.000 0.000) 6.277 6.174 ( 10.840 0.000 0.000) 10.840 6.879 ( 3.990 0.000 0.000) 3.990 6.949 ( -11.262 0.000 0.000) 11.262 7.082 ( -2.593 0.000 0.000) 2.593 7.469 ( 0.450 0.000 0.000) 0.450 7.582 ( -2.246 0.000 0.000) 2.246 7.807 ( 3.964 0.000 0.000) 3.964 7.975 ( -2.793 0.000 0.000) 2.793 8.007 ( 3.205 0.000 0.000) 3.205 8.030 ( 0.777 0.000 0.000) 0.777 8.199 ( -0.814 0.000 0.000) 0.814 8.287 ( -1.905 0.000 0.000) 1.905 8.414 ( 3.386 0.000 0.000) 3.386 8.567 ( 10.711 0.000 0.000) 10.711 8.658 ( -6.920 0.000 0.000) 6.920 9.036 ( 6.683 0.000 0.000) 6.683 9.076 ( -8.791 0.000 0.000) 8.791 9.240 ( -2.332 0.000 0.000) 2.332 9.248 ( 2.659 0.000 0.000) 2.659 9.477 ( -6.992 0.000 0.000) 6.992 9.630 ( -0.477 0.000 0.000) 0.477 9.679 ( -3.468 0.000 0.000) 3.468 9.739 ( 4.780 0.000 0.000) 4.780 9.869 ( -1.404 0.000 0.000) 1.404 9.916 ( 5.944 0.000 0.000) 5.944 10.096 ( 0.740 0.000 0.000) 0.740 10.134 ( -0.646 0.000 0.000) 0.646 10.215 ( -8.099 0.000 0.000) 8.099 10.555 ( 6.510 0.000 0.000) 6.510 10.752 ( -2.477 0.000 0.000) 2.477 10.976 ( 6.001 0.000 0.000) 6.001 11.239 ( -3.297 0.000 0.000) 3.297 11.769 ( 0.107 0.000 0.000) 0.107 11.852 ( -4.013 0.000 0.000) 4.013 12.505 ( 1.982 0.000 0.000) 1.982 12.618 ( -2.179 0.000 0.000) 2.179 12.904 ( 6.458 0.000 0.000) 6.458 13.171 ( -3.934 0.000 0.000) 3.934 13.986 ( 1.122 0.000 0.000) 1.122 14.064 ( -1.862 0.000 0.000) 1.862 14.848 ( 0.393 0.000 0.000) 0.393 14.879 ( -0.824 0.000 0.000) 0.824 14.895 ( 0.764 0.000 0.000) 0.764 14.919 ( -0.100 0.000 0.000) 0.100 15.048 ( 0.588 0.000 0.000) 0.588 15.069 ( -0.273 0.000 0.000) 0.273 17.754 ( 3.945 0.000 0.000) 3.945 18.072 ( -10.356 0.000 0.000) 10.356 18.565 ( 9.895 0.000 0.000) 9.895 18.824 ( -2.249 0.000 0.000) 2.249 18.945 ( -0.259 0.000 0.000) 0.259 18.946 ( -0.437 0.000 0.000) 0.437 19.185 ( 0.613 0.000 0.000) 0.613 19.196 ( 0.240 0.000 0.000) 0.240 19.284 ( 1.067 0.000 0.000) 1.067 19.384 ( -2.423 0.000 0.000) 2.423 ======================= Grid point 2 (3/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -25.679 0.000 0.000) 25.679 1.210 ( 25.679 0.000 0.000) 25.679 1.351 ( -28.021 0.000 0.000) 28.021 1.351 ( 28.021 0.000 0.000) 28.021 2.375 ( -46.914 0.000 0.000) 46.914 2.375 ( 46.914 0.000 0.000) 46.914 2.795 ( -16.655 0.000 0.000) 16.655 2.795 ( 16.655 0.000 0.000) 16.655 3.085 ( -1.306 0.000 0.000) 1.306 3.085 ( 1.306 0.000 0.000) 1.306 3.677 ( -16.266 0.000 0.000) 16.266 3.677 ( 16.266 0.000 0.000) 16.266 3.761 ( -0.887 0.000 0.000) 0.887 3.761 ( 0.887 0.000 0.000) 0.887 3.980 ( -4.573 0.000 0.000) 4.573 3.980 ( 4.573 0.000 0.000) 4.573 4.133 ( -9.794 0.000 0.000) 9.794 4.133 ( 9.794 0.000 0.000) 9.794 5.099 ( -6.472 0.000 0.000) 6.472 5.099 ( 6.472 0.000 0.000) 6.472 5.113 ( -4.332 0.000 0.000) 4.332 5.113 ( 4.332 0.000 0.000) 4.332 5.591 ( -0.318 0.000 0.000) 0.318 5.591 ( 0.318 0.000 0.000) 0.318 5.861 ( -0.050 0.000 0.000) 0.050 5.861 ( 0.050 0.000 0.000) 0.050 5.942 ( -5.196 0.000 0.000) 5.196 5.942 ( 5.196 0.000 0.000) 5.196 6.605 ( -20.360 0.000 0.000) 20.360 6.605 ( 20.360 0.000 0.000) 20.360 6.987 ( -5.573 0.000 0.000) 5.573 6.987 ( 5.573 0.000 0.000) 5.573 7.517 ( -3.390 0.000 0.000) 3.390 7.517 ( 3.390 0.000 0.000) 3.390 7.898 ( -4.202 0.000 0.000) 4.202 7.898 ( 4.202 0.000 0.000) 4.202 8.043 ( -0.033 0.000 0.000) 0.033 8.043 ( 0.033 0.000 0.000) 0.033 8.229 ( -3.068 0.000 0.000) 3.068 8.229 ( 3.068 0.000 0.000) 3.068 8.516 ( -6.020 0.000 0.000) 6.020 8.516 ( 6.020 0.000 0.000) 6.020 8.832 ( -13.078 0.000 0.000) 13.078 8.832 ( 13.078 0.000 0.000) 13.078 9.164 ( -4.870 0.000 0.000) 4.870 9.164 ( 4.870 0.000 0.000) 4.870 9.337 ( -5.696 0.000 0.000) 5.696 9.337 ( 5.696 0.000 0.000) 5.696 9.632 ( -0.969 0.000 0.000) 0.969 9.632 ( 0.969 0.000 0.000) 0.969 9.822 ( -3.036 0.000 0.000) 3.036 9.822 ( 3.036 0.000 0.000) 3.036 10.054 ( -7.015 0.000 0.000) 7.015 10.054 ( 7.015 0.000 0.000) 7.015 10.115 ( -0.982 0.000 0.000) 0.982 10.115 ( 0.982 0.000 0.000) 0.982 10.673 ( -4.715 0.000 0.000) 4.715 10.673 ( 4.715 0.000 0.000) 4.715 11.126 ( -7.020 0.000 0.000) 7.020 11.126 ( 7.020 0.000 0.000) 7.020 11.785 ( -1.813 0.000 0.000) 1.813 11.785 ( 1.813 0.000 0.000) 1.813 12.560 ( -2.930 0.000 0.000) 2.930 12.560 ( 2.930 0.000 0.000) 2.930 13.054 ( -6.811 0.000 0.000) 6.811 13.054 ( 6.811 0.000 0.000) 6.811 14.020 ( -1.993 0.000 0.000) 1.993 14.020 ( 1.993 0.000 0.000) 1.993 14.861 ( -0.800 0.000 0.000) 0.800 14.861 ( 0.800 0.000 0.000) 0.800 14.911 ( -0.662 0.000 0.000) 0.662 14.911 ( 0.662 0.000 0.000) 0.662 15.060 ( -0.519 0.000 0.000) 0.519 15.060 ( 0.519 0.000 0.000) 0.519 17.878 ( -7.605 0.000 0.000) 7.605 17.878 ( 7.605 0.000 0.000) 7.605 18.738 ( -6.075 0.000 0.000) 6.075 18.738 ( 6.075 0.000 0.000) 6.075 18.941 ( -0.017 0.000 0.000) 0.017 18.941 ( 0.017 0.000 0.000) 0.017 19.196 ( -0.311 0.000 0.000) 0.311 19.196 ( 0.311 0.000 0.000) 0.311 19.325 ( -2.668 0.000 0.000) 2.668 19.325 ( 2.668 0.000 0.000) 2.668 ======================= Grid point 5 (4/60) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 30.915 0.000) 30.915 0.624 ( 0.000 29.547 0.000) 29.547 1.241 ( 0.000 57.687 0.000) 57.687 2.225 ( 0.000 15.168 0.000) 15.168 2.279 ( 0.000 9.878 0.000) 9.878 2.496 ( 0.000 4.958 0.000) 4.958 2.840 ( 0.000 -5.041 0.000) 5.041 3.061 ( 0.000 -10.378 0.000) 10.378 3.108 ( 0.000 -7.446 0.000) 7.446 3.446 ( 0.000 0.575 0.000) 0.575 3.555 ( 0.000 -5.095 0.000) 5.095 3.567 ( 0.000 -10.615 0.000) 10.615 3.646 ( 0.000 9.077 0.000) 9.077 3.780 ( 0.000 5.780 0.000) 5.780 4.013 ( 0.000 7.966 0.000) 7.966 4.258 ( 0.000 9.620 0.000) 9.620 4.387 ( 0.000 18.927 0.000) 18.927 4.473 ( 0.000 -6.304 0.000) 6.304 5.057 ( 0.000 1.934 0.000) 1.934 5.071 ( 0.000 -0.969 0.000) 0.969 5.186 ( 0.000 -18.713 0.000) 18.713 5.218 ( 0.000 -9.921 0.000) 9.921 5.322 ( 0.000 -12.804 0.000) 12.804 5.452 ( 0.000 4.309 0.000) 4.309 5.507 ( 0.000 -1.464 0.000) 1.464 5.755 ( 0.000 -4.188 0.000) 4.188 5.901 ( 0.000 -0.339 0.000) 0.339 6.081 ( 0.000 20.614 0.000) 20.614 6.285 ( 0.000 10.905 0.000) 10.905 6.499 ( 0.000 -2.058 0.000) 2.058 6.926 ( 0.000 7.989 0.000) 7.989 7.216 ( 0.000 2.624 0.000) 2.624 7.500 ( 0.000 1.526 0.000) 1.526 7.655 ( 0.000 4.301 0.000) 4.301 7.760 ( 0.000 1.313 0.000) 1.313 7.868 ( 0.000 -8.325 0.000) 8.325 8.009 ( 0.000 0.542 0.000) 0.542 8.128 ( 0.000 9.175 0.000) 9.175 8.172 ( 0.000 -10.329 0.000) 10.329 8.233 ( 0.000 0.460 0.000) 0.460 8.403 ( 0.000 -2.253 0.000) 2.253 8.453 ( 0.000 6.168 0.000) 6.168 8.754 ( 0.000 -0.355 0.000) 0.355 8.937 ( 0.000 -3.539 0.000) 3.539 8.977 ( 0.000 3.064 0.000) 3.064 9.212 ( 0.000 -4.457 0.000) 4.457 9.357 ( 0.000 1.919 0.000) 1.919 9.489 ( 0.000 -11.994 0.000) 11.994 9.585 ( 0.000 -3.122 0.000) 3.122 9.638 ( 0.000 0.111 0.000) 0.111 9.639 ( 0.000 -11.929 0.000) 11.929 9.809 ( 0.000 -1.394 0.000) 1.394 9.873 ( 0.000 -1.021 0.000) 1.021 10.037 ( 0.000 -3.114 0.000) 3.114 10.062 ( 0.000 -5.314 0.000) 5.314 10.369 ( 0.000 -1.319 0.000) 1.319 10.474 ( 0.000 4.763 0.000) 4.763 10.831 ( 0.000 -3.359 0.000) 3.359 10.831 ( 0.000 1.228 0.000) 1.228 11.359 ( 0.000 3.065 0.000) 3.065 11.859 ( 0.000 8.478 0.000) 8.478 12.526 ( 0.000 -1.402 0.000) 1.402 12.553 ( 0.000 -6.012 0.000) 6.012 12.579 ( 0.000 8.226 0.000) 8.226 12.709 ( 0.000 3.794 0.000) 3.794 12.826 ( 0.000 0.278 0.000) 0.278 13.180 ( 0.000 -3.327 0.000) 3.327 13.652 ( 0.000 -21.315 0.000) 21.315 14.867 ( 0.000 2.036 0.000) 2.036 14.926 ( 0.000 0.673 0.000) 0.673 15.034 ( 0.000 -0.557 0.000) 0.557 15.067 ( 0.000 -0.442 0.000) 0.442 15.323 ( 0.000 31.457 0.000) 31.457 16.806 ( 0.000 7.995 0.000) 7.995 17.669 ( 0.000 -4.691 0.000) 4.691 18.270 ( 0.000 -8.724 0.000) 8.724 18.387 ( 0.000 1.113 0.000) 1.113 18.575 ( 0.000 0.746 0.000) 0.746 18.828 ( 0.000 -0.937 0.000) 0.937 18.966 ( 0.000 1.306 0.000) 1.306 18.990 ( 0.000 0.959 0.000) 0.959 19.163 ( 0.000 -1.346 0.000) 1.346 19.182 ( 0.000 -0.974 0.000) 0.974 19.376 ( 0.000 -3.305 0.000) 3.305 ======================= Grid point 6 (5/60) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 19.457 18.852 0.000) 27.092 0.915 ( 23.109 19.676 0.000) 30.351 1.719 ( 32.455 41.828 0.000) 52.943 1.852 ( -21.210 12.080 0.000) 24.409 2.117 ( -20.910 6.334 0.000) 21.848 2.569 ( 14.187 10.433 0.000) 17.610 2.994 ( -1.576 -9.135 0.000) 9.270 3.022 ( -5.881 -7.274 0.000) 9.354 3.091 ( 4.335 -6.216 0.000) 7.578 3.372 ( -0.867 7.212 0.000) 7.264 3.411 ( -22.858 5.567 0.000) 23.526 3.605 ( 4.429 -9.803 0.000) 10.757 3.655 ( 2.581 -0.375 0.000) 2.608 3.860 ( 10.186 3.770 0.000) 10.861 4.008 ( -17.855 4.068 0.000) 18.312 4.023 ( 5.253 13.124 0.000) 14.136 4.328 ( -3.198 16.586 0.000) 16.892 4.380 ( -6.168 3.017 0.000) 6.867 4.944 ( -1.612 -6.242 0.000) 6.446 5.072 ( 1.277 0.107 0.000) 1.281 5.074 ( -6.608 -10.429 0.000) 12.346 5.264 ( -5.627 -4.612 0.000) 7.275 5.377 ( 5.055 -9.773 0.000) 11.003 5.409 ( -0.018 -6.152 0.000) 6.152 5.757 ( 6.413 -5.329 0.000) 8.338 5.818 ( 1.709 -3.133 0.000) 3.569 6.084 ( 18.142 -4.710 0.000) 18.744 6.115 ( 2.908 17.439 0.000) 17.679 6.248 ( -2.844 13.096 0.000) 13.401 6.642 ( 2.388 -13.010 0.000) 13.227 6.963 ( 3.414 7.390 0.000) 8.141 7.177 ( -4.210 4.130 0.000) 5.898 7.500 ( 0.979 1.874 0.000) 2.115 7.624 ( -2.760 3.544 0.000) 4.492 7.801 ( 3.281 0.503 0.000) 3.319 7.907 ( 1.938 -6.846 0.000) 7.115 7.996 ( 0.117 -0.977 0.000) 0.984 8.110 ( -0.923 6.715 0.000) 6.778 8.159 ( -1.097 -9.840 0.000) 9.901 8.191 ( -2.232 0.845 0.000) 2.387 8.487 ( 3.189 5.709 0.000) 6.540 8.541 ( 10.588 -2.021 0.000) 10.779 8.699 ( -5.006 3.507 0.000) 6.113 8.938 ( -1.244 -8.123 0.000) 8.218 9.044 ( 4.085 0.421 0.000) 4.106 9.190 ( -2.101 -4.310 0.000) 4.795 9.266 ( -3.697 3.135 0.000) 4.847 9.442 ( -6.030 -3.035 0.000) 6.751 9.510 ( -1.015 -10.547 0.000) 10.596 9.565 ( -3.206 -10.982 0.000) 11.441 9.734 ( 4.680 -0.727 0.000) 4.736 9.857 ( -1.206 -1.145 0.000) 1.663 9.965 ( 7.179 -0.109 0.000) 7.180 10.040 ( 0.225 -3.485 0.000) 3.493 10.061 ( -0.068 -5.551 0.000) 5.551 10.243 ( -7.118 0.943 0.000) 7.180 10.586 ( 6.126 2.183 0.000) 6.504 10.799 ( -3.045 3.806 0.000) 4.874 10.918 ( 7.602 -5.206 0.000) 9.214 11.286 ( -6.240 2.953 0.000) 6.903 11.858 ( 0.076 8.375 0.000) 8.376 12.018 ( -12.828 9.379 0.000) 15.892 12.594 ( 1.341 7.596 0.000) 7.713 12.672 ( -1.499 4.445 0.000) 4.691 12.887 ( 5.988 -1.746 0.000) 6.237 13.139 ( -3.757 -3.140 0.000) 4.897 13.261 ( 22.458 -28.614 0.000) 36.375 13.634 ( -1.842 -22.577 0.000) 22.652 14.871 ( 0.418 1.949 0.000) 1.994 14.912 ( -1.096 1.015 0.000) 1.494 15.041 ( 0.524 -0.524 0.000) 0.741 15.064 ( -0.342 -0.435 0.000) 0.553 15.369 ( 4.473 33.334 0.000) 33.633 16.016 ( -35.919 46.498 0.000) 58.756 17.715 ( 4.276 -4.391 0.000) 6.129 18.064 ( -11.874 -2.483 0.000) 12.130 18.519 ( 10.647 -3.145 0.000) 11.102 18.802 ( -2.636 -1.380 0.000) 2.976 18.904 ( 4.620 -5.105 0.000) 6.886 18.956 ( -0.811 0.934 0.000) 1.237 19.092 ( 9.197 -7.311 0.000) 11.748 19.169 ( 0.461 -1.429 0.000) 1.502 19.188 ( 0.801 -1.121 0.000) 1.378 19.344 ( -2.862 -3.530 0.000) 4.544 ======================= Grid point 7 (6/60) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -15.090 8.734 0.000) 17.436 1.285 ( 15.090 8.734 0.000) 17.436 1.530 ( -16.732 14.763 0.000) 22.313 1.530 ( 16.732 14.763 0.000) 22.313 2.627 ( -38.233 21.238 0.000) 43.736 2.627 ( 38.233 21.238 0.000) 43.736 2.877 ( -12.557 6.201 0.000) 14.005 2.877 ( 12.557 6.201 0.000) 14.005 2.999 ( -1.318 -6.709 0.000) 6.837 2.999 ( 1.318 -6.709 0.000) 6.837 3.606 ( -12.229 -6.127 0.000) 13.679 3.606 ( 12.229 -6.127 0.000) 13.679 3.706 ( -3.278 -3.677 0.000) 4.926 3.706 ( 3.278 -3.677 0.000) 4.926 4.090 ( -5.353 4.477 0.000) 6.979 4.090 ( 5.353 4.477 0.000) 6.979 4.262 ( -0.027 14.438 0.000) 14.438 4.262 ( 0.027 14.438 0.000) 14.438 4.967 ( -3.153 -8.765 0.000) 9.315 4.967 ( 3.153 -8.765 0.000) 9.315 5.139 ( -5.086 0.047 0.000) 5.086 5.139 ( 5.086 0.047 0.000) 5.086 5.415 ( -0.038 -8.926 0.000) 8.926 5.415 ( 0.038 -8.926 0.000) 8.926 5.822 ( -1.055 -3.492 0.000) 3.648 5.822 ( 1.055 -3.492 0.000) 3.648 6.180 ( -2.990 14.363 0.000) 14.671 6.180 ( 2.990 14.363 0.000) 14.671 6.485 ( -15.422 -8.421 0.000) 17.571 6.485 ( 15.422 -8.421 0.000) 17.571 7.062 ( -5.567 6.109 0.000) 8.265 7.062 ( 5.567 6.109 0.000) 8.265 7.552 ( -3.469 2.524 0.000) 4.290 7.552 ( 3.469 2.524 0.000) 4.290 7.877 ( -3.437 -0.971 0.000) 3.572 7.877 ( 3.437 -0.971 0.000) 3.572 8.060 ( -3.952 -4.366 0.000) 5.889 8.060 ( 3.952 -4.366 0.000) 5.889 8.156 ( -1.007 -0.239 0.000) 1.035 8.156 ( 1.007 -0.239 0.000) 1.035 8.581 ( -5.392 5.338 0.000) 7.587 8.581 ( 5.392 5.338 0.000) 7.587 8.790 ( -11.326 -3.954 0.000) 11.996 8.790 ( 11.326 -3.954 0.000) 11.996 9.127 ( -3.610 -3.492 0.000) 5.023 9.127 ( 3.610 -3.492 0.000) 5.023 9.303 ( -5.712 0.049 0.000) 5.712 9.303 ( 5.712 0.049 0.000) 5.712 9.517 ( -1.308 -11.487 0.000) 11.562 9.517 ( 1.308 -11.487 0.000) 11.562 9.814 ( -2.875 -0.865 0.000) 3.002 9.814 ( 2.875 -0.865 0.000) 3.002 10.045 ( -0.034 -3.271 0.000) 3.271 10.045 ( 0.034 -3.271 0.000) 3.271 10.107 ( -5.516 0.375 0.000) 5.529 10.107 ( 5.516 0.375 0.000) 5.529 10.707 ( -5.235 2.280 0.000) 5.710 10.707 ( 5.235 2.280 0.000) 5.710 11.112 ( -9.531 -1.205 0.000) 9.607 11.112 ( 9.531 -1.205 0.000) 9.607 11.877 ( -2.473 8.143 0.000) 8.510 11.877 ( 2.473 8.143 0.000) 8.510 12.631 ( -2.033 6.073 0.000) 6.404 12.631 ( 2.033 6.073 0.000) 6.404 13.027 ( -6.422 -2.574 0.000) 6.919 13.027 ( 6.422 -2.574 0.000) 6.919 13.550 ( -7.073 -26.452 0.000) 27.382 13.550 ( 7.073 -26.452 0.000) 27.382 14.887 ( -1.082 1.587 0.000) 1.921 14.887 ( 1.082 1.587 0.000) 1.921 15.053 ( -0.598 -0.447 0.000) 0.746 15.053 ( 0.598 -0.447 0.000) 0.746 15.538 ( -12.682 39.981 0.000) 41.944 15.538 ( 12.682 39.981 0.000) 41.944 17.849 ( -8.285 -3.551 0.000) 9.014 17.849 ( 8.285 -3.551 0.000) 9.014 18.706 ( -6.629 -2.327 0.000) 7.026 18.706 ( 6.629 -2.327 0.000) 7.026 18.938 ( -0.801 -0.297 0.000) 0.854 18.938 ( 0.801 -0.297 0.000) 0.854 19.174 ( -0.201 -2.097 0.000) 2.107 19.174 ( 0.201 -2.097 0.000) 2.107 19.261 ( -4.772 -4.555 0.000) 6.597 19.261 ( 4.772 -4.555 0.000) 6.597 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 0.000 28.387 0.000) 28.387 1.292 ( 0.000 33.118 0.000) 33.118 2.375 ( 0.000 47.473 0.000) 47.473 2.525 ( 0.000 12.075 0.000) 12.075 2.555 ( 0.000 14.177 0.000) 14.177 2.650 ( 0.000 10.715 0.000) 10.715 2.765 ( 0.000 -16.177 0.000) 16.177 2.804 ( 0.000 2.258 0.000) 2.258 2.926 ( 0.000 -9.917 0.000) 9.917 3.294 ( 0.000 -14.200 0.000) 14.200 3.357 ( 0.000 -6.703 0.000) 6.703 3.402 ( 0.000 -9.045 0.000) 9.045 3.889 ( 0.000 -17.564 0.000) 17.564 3.924 ( 0.000 14.448 0.000) 14.448 3.964 ( 0.000 10.908 0.000) 10.908 4.437 ( 0.000 4.727 0.000) 4.727 4.556 ( 0.000 9.007 0.000) 9.007 4.807 ( 0.000 4.857 0.000) 4.857 4.916 ( 0.000 8.771 0.000) 8.771 4.937 ( 0.000 -23.360 0.000) 23.360 5.023 ( 0.000 -3.002 0.000) 3.002 5.066 ( 0.000 -2.137 0.000) 2.137 5.142 ( 0.000 5.466 0.000) 5.466 5.456 ( 0.000 -3.544 0.000) 3.544 5.664 ( 0.000 -3.587 0.000) 3.587 5.666 ( 0.000 14.824 0.000) 14.824 5.819 ( 0.000 -5.446 0.000) 5.446 6.432 ( 0.000 -4.471 0.000) 4.471 6.489 ( 0.000 18.337 0.000) 18.337 6.517 ( 0.000 10.289 0.000) 10.289 7.124 ( 0.000 9.389 0.000) 9.389 7.287 ( 0.000 3.763 0.000) 3.763 7.510 ( 0.000 -1.303 0.000) 1.303 7.636 ( 0.000 -12.820 0.000) 12.820 7.740 ( 0.000 2.045 0.000) 2.045 7.855 ( 0.000 -19.498 0.000) 19.498 7.859 ( 0.000 8.852 0.000) 8.852 8.037 ( 0.000 1.897 0.000) 1.897 8.271 ( 0.000 4.609 0.000) 4.609 8.333 ( 0.000 -4.214 0.000) 4.214 8.367 ( 0.000 13.050 0.000) 13.050 8.621 ( 0.000 9.324 0.000) 9.324 8.731 ( 0.000 -5.829 0.000) 5.829 8.853 ( 0.000 -0.412 0.000) 0.412 9.045 ( 0.000 2.592 0.000) 2.592 9.115 ( 0.000 -4.300 0.000) 4.300 9.149 ( 0.000 -19.041 0.000) 19.041 9.306 ( 0.000 -15.524 0.000) 15.524 9.434 ( 0.000 2.480 0.000) 2.480 9.518 ( 0.000 -2.444 0.000) 2.444 9.643 ( 0.000 0.044 0.000) 0.044 9.764 ( 0.000 -3.121 0.000) 3.121 9.845 ( 0.000 -1.517 0.000) 1.517 9.922 ( 0.000 -7.096 0.000) 7.096 9.998 ( 0.000 -0.356 0.000) 0.356 10.328 ( 0.000 -3.344 0.000) 3.344 10.542 ( 0.000 1.311 0.000) 1.311 10.635 ( 0.000 -9.819 0.000) 9.819 10.984 ( 0.000 9.327 0.000) 9.327 11.421 ( 0.000 1.770 0.000) 1.770 12.107 ( 0.000 14.552 0.000) 14.552 12.410 ( 0.000 -6.601 0.000) 6.601 12.470 ( 0.000 -3.943 0.000) 3.943 12.779 ( 0.000 9.767 0.000) 9.767 12.793 ( 0.000 3.794 0.000) 3.794 12.842 ( 0.000 1.183 0.000) 1.183 13.057 ( 0.000 -9.642 0.000) 9.642 13.270 ( 0.000 -13.106 0.000) 13.106 14.917 ( 0.000 2.408 0.000) 2.408 14.948 ( 0.000 1.472 0.000) 1.472 15.018 ( 0.000 -0.969 0.000) 0.969 15.052 ( 0.000 -1.041 0.000) 1.041 16.003 ( 0.000 31.720 0.000) 31.720 17.042 ( 0.000 14.057 0.000) 14.057 17.485 ( 0.000 -13.212 0.000) 13.212 18.036 ( 0.000 -13.363 0.000) 13.363 18.421 ( 0.000 2.078 0.000) 2.078 18.569 ( 0.000 -1.269 0.000) 1.269 18.842 ( 0.000 2.764 0.000) 2.764 19.006 ( 0.000 2.500 0.000) 2.500 19.019 ( 0.000 1.772 0.000) 1.772 19.121 ( 0.000 -2.661 0.000) 2.661 19.153 ( 0.000 -1.767 0.000) 1.767 19.282 ( 0.000 -5.408 0.000) 5.408 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 8.230 25.118 0.000) 26.432 1.441 ( 12.611 28.574 0.000) 31.233 2.139 ( -20.553 14.493 0.000) 25.149 2.312 ( -19.869 13.127 0.000) 23.814 2.635 ( 14.215 26.063 0.000) 29.688 2.761 ( 6.502 2.161 0.000) 6.852 2.798 ( 6.750 -0.349 0.000) 6.759 2.834 ( -4.452 0.133 0.000) 4.454 3.006 ( 8.215 -1.222 0.000) 8.305 3.305 ( 5.239 -17.532 0.000) 18.298 3.370 ( 1.042 -5.944 0.000) 6.035 3.485 ( -0.626 -2.147 0.000) 2.236 3.671 ( -9.098 -4.291 0.000) 10.059 3.999 ( -2.055 10.388 0.000) 10.589 4.113 ( 7.143 1.667 0.000) 7.335 4.134 ( -18.024 7.660 0.000) 19.584 4.565 ( 1.341 10.377 0.000) 10.463 4.739 ( -5.796 18.565 0.000) 19.449 4.809 ( -0.992 -4.779 0.000) 4.881 4.867 ( -4.704 -12.716 0.000) 13.558 5.059 ( 0.993 -1.742 0.000) 2.005 5.074 ( 0.719 -6.335 0.000) 6.376 5.282 ( 4.993 1.152 0.000) 5.124 5.418 ( -2.943 1.580 0.000) 3.341 5.726 ( 3.119 5.124 0.000) 5.998 5.742 ( 2.089 -3.007 0.000) 3.662 5.943 ( 13.957 -7.251 0.000) 15.728 6.377 ( -3.523 -0.368 0.000) 3.542 6.511 ( -0.260 11.434 0.000) 11.437 6.538 ( 1.189 9.163 0.000) 9.240 7.149 ( 2.234 9.049 0.000) 9.320 7.270 ( -1.805 4.743 0.000) 5.075 7.515 ( 1.259 -1.072 0.000) 1.653 7.665 ( -0.191 -9.703 0.000) 9.705 7.699 ( -0.732 -3.232 0.000) 3.314 7.827 ( -2.061 -14.504 0.000) 14.649 7.892 ( 2.297 3.291 0.000) 4.014 8.007 ( -2.336 2.457 0.000) 3.390 8.268 ( 0.600 6.830 0.000) 6.857 8.333 ( -2.279 12.428 0.000) 12.635 8.445 ( 8.292 -5.966 0.000) 10.215 8.658 ( 3.325 8.857 0.000) 9.460 8.743 ( -1.169 -10.806 0.000) 10.869 8.799 ( -3.247 5.375 0.000) 6.280 9.061 ( 0.771 0.927 0.000) 1.206 9.092 ( -1.431 -6.104 0.000) 6.269 9.167 ( 1.207 -16.095 0.000) 16.140 9.262 ( -3.312 -16.118 0.000) 16.455 9.361 ( -3.505 5.326 0.000) 6.376 9.443 ( -4.972 0.652 0.000) 5.014 9.706 ( 3.915 -1.944 0.000) 4.371 9.815 ( -0.596 -3.475 0.000) 3.526 9.908 ( 7.738 -3.958 0.000) 8.692 9.933 ( 0.876 -6.022 0.000) 6.085 9.982 ( -1.228 -1.681 0.000) 2.082 10.221 ( -7.159 -3.753 0.000) 8.083 10.606 ( 5.549 -0.321 0.000) 5.559 10.793 ( 11.845 -5.586 0.000) 13.096 10.913 ( -6.082 7.203 0.000) 9.428 11.326 ( -8.945 0.053 0.000) 8.946 12.100 ( -0.595 14.032 0.000) 14.045 12.167 ( -7.744 5.810 0.000) 9.681 12.729 ( 7.372 -6.281 0.000) 9.685 12.777 ( -0.101 8.908 0.000) 8.909 12.809 ( 2.896 -0.246 0.000) 2.907 12.941 ( 8.931 -4.091 0.000) 9.824 13.023 ( -3.176 -9.196 0.000) 9.729 13.238 ( -3.048 -13.307 0.000) 13.652 14.919 ( 0.268 2.406 0.000) 2.421 14.942 ( -0.549 1.736 0.000) 1.821 15.025 ( 0.559 -0.974 0.000) 1.123 15.049 ( -0.331 -1.024 0.000) 1.076 16.073 ( 6.697 32.151 0.000) 32.841 16.718 ( -22.419 25.490 0.000) 33.947 17.538 ( 4.913 -12.860 0.000) 13.766 17.907 ( -10.350 -12.260 0.000) 16.045 18.501 ( 8.673 1.729 0.000) 8.844 18.773 ( 10.467 -5.853 0.000) 11.992 18.804 ( -3.643 2.129 0.000) 4.219 18.981 ( -2.146 1.170 0.000) 2.444 19.048 ( 2.848 0.631 0.000) 2.917 19.130 ( 0.481 -2.116 0.000) 2.170 19.159 ( 0.539 -1.727 0.000) 1.810 19.251 ( -2.738 -4.938 0.000) 5.646 ======================= Grid point 12 (9/60) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -12.403 17.771 0.000) 21.671 1.576 ( 12.403 17.771 0.000) 21.671 1.914 ( -12.261 21.268 0.000) 24.549 1.914 ( 12.261 21.268 0.000) 24.549 2.704 ( -2.776 -12.936 0.000) 13.230 2.704 ( 2.776 -12.936 0.000) 13.230 2.986 ( -5.575 2.423 0.000) 6.079 2.986 ( 5.575 2.423 0.000) 6.079 3.261 ( -21.476 26.648 0.000) 34.225 3.261 ( 21.476 26.648 0.000) 34.225 3.416 ( -1.149 -10.983 0.000) 11.043 3.416 ( 1.149 -10.983 0.000) 11.043 3.611 ( -9.647 -4.740 0.000) 10.748 3.611 ( 9.647 -4.740 0.000) 10.748 4.166 ( -2.735 5.001 0.000) 5.700 4.166 ( 2.735 5.001 0.000) 5.700 4.628 ( -4.535 14.946 0.000) 15.618 4.628 ( 4.535 14.946 0.000) 15.618 4.804 ( -0.927 -6.480 0.000) 6.546 4.804 ( 0.927 -6.480 0.000) 6.546 5.078 ( -0.489 -4.593 0.000) 4.618 5.078 ( 0.489 -4.593 0.000) 4.618 5.352 ( -2.870 2.369 0.000) 3.721 5.352 ( 2.870 2.369 0.000) 3.721 5.757 ( -0.115 -0.916 0.000) 0.923 5.757 ( 0.115 -0.916 0.000) 0.923 6.243 ( -10.729 -7.949 0.000) 13.353 6.243 ( 10.729 -7.949 0.000) 13.353 6.520 ( -1.373 12.096 0.000) 12.174 6.520 ( 1.373 12.096 0.000) 12.174 7.211 ( -3.298 7.402 0.000) 8.104 7.211 ( 3.298 7.402 0.000) 8.104 7.580 ( -4.446 -1.069 0.000) 4.573 7.580 ( 4.446 -1.069 0.000) 4.573 7.765 ( -3.637 -14.706 0.000) 15.149 7.765 ( 3.637 -14.706 0.000) 15.149 7.950 ( -2.889 3.498 0.000) 4.537 7.950 ( 2.889 3.498 0.000) 4.537 8.292 ( -1.502 9.965 0.000) 10.078 8.292 ( 1.502 9.965 0.000) 10.078 8.627 ( -7.872 -7.813 0.000) 11.091 8.627 ( 7.872 -7.813 0.000) 11.091 8.744 ( -3.772 5.768 0.000) 6.892 8.744 ( 3.772 5.768 0.000) 6.892 9.069 ( -0.504 -2.222 0.000) 2.278 9.069 ( 0.504 -2.222 0.000) 2.278 9.200 ( -2.129 -16.417 0.000) 16.554 9.200 ( 2.129 -16.417 0.000) 16.554 9.353 ( -2.655 4.271 0.000) 5.029 9.353 ( 2.655 4.271 0.000) 5.029 9.778 ( -2.641 -2.947 0.000) 3.958 9.778 ( 2.641 -2.947 0.000) 3.958 9.955 ( -1.199 -3.960 0.000) 4.137 9.955 ( 1.199 -3.960 0.000) 4.137 10.070 ( -7.122 -4.676 0.000) 8.520 10.070 ( 7.122 -4.676 0.000) 8.520 10.756 ( -7.905 2.992 0.000) 8.452 10.756 ( 7.905 2.992 0.000) 8.452 11.073 ( -13.556 -2.886 0.000) 13.860 11.073 ( 13.556 -2.886 0.000) 13.860 12.093 ( -0.521 11.890 0.000) 11.902 12.093 ( 0.521 11.890 0.000) 11.902 12.774 ( -0.282 6.427 0.000) 6.433 12.774 ( 0.282 6.427 0.000) 6.433 12.926 ( -5.692 -8.377 0.000) 10.128 12.926 ( 5.692 -8.377 0.000) 10.128 13.131 ( -7.253 -12.218 0.000) 14.208 13.131 ( 7.253 -12.218 0.000) 14.208 14.929 ( -0.584 2.201 0.000) 2.277 14.929 ( 0.584 2.201 0.000) 2.277 15.038 ( -0.618 -0.991 0.000) 1.168 15.038 ( 0.618 -0.991 0.000) 1.168 16.302 ( -15.200 32.090 0.000) 35.507 16.302 ( 15.200 32.090 0.000) 35.507 17.689 ( -9.112 -12.076 0.000) 15.128 17.689 ( 9.112 -12.076 0.000) 15.128 18.685 ( -7.501 1.093 0.000) 7.581 18.685 ( 7.501 1.093 0.000) 7.581 18.918 ( -4.016 -2.034 0.000) 4.502 18.918 ( 4.016 -2.034 0.000) 4.502 19.120 ( -2.268 -2.241 0.000) 3.189 19.120 ( 2.268 -2.241 0.000) 3.189 19.184 ( -2.517 -2.764 0.000) 3.738 19.184 ( 2.517 -2.764 0.000) 3.738 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 0.000 26.216 0.000) 26.216 1.968 ( 0.000 30.621 0.000) 30.621 2.322 ( 0.000 -22.696 0.000) 22.696 2.524 ( 0.000 -19.778 0.000) 19.778 2.784 ( 0.000 7.681 0.000) 7.681 2.812 ( 0.000 8.898 0.000) 8.898 2.831 ( 0.000 4.791 0.000) 4.791 2.897 ( 0.000 3.119 0.000) 3.119 3.074 ( 0.000 -3.622 0.000) 3.622 3.193 ( 0.000 -10.292 0.000) 10.292 3.244 ( 0.000 -0.634 0.000) 0.634 3.327 ( 0.000 18.742 0.000) 18.742 3.570 ( 0.000 5.775 0.000) 5.775 4.110 ( 0.000 -8.824 0.000) 8.824 4.191 ( 0.000 10.051 0.000) 10.051 4.379 ( 0.000 -7.741 0.000) 7.741 4.451 ( 0.000 -11.143 0.000) 11.143 4.554 ( 0.000 -7.633 0.000) 7.633 4.838 ( 0.000 5.240 0.000) 5.240 4.946 ( 0.000 -4.437 0.000) 4.437 5.176 ( 0.000 9.434 0.000) 9.434 5.224 ( 0.000 8.016 0.000) 8.016 5.252 ( 0.000 3.528 0.000) 3.528 5.351 ( 0.000 -6.668 0.000) 6.668 5.642 ( 0.000 1.995 0.000) 1.995 5.717 ( 0.000 -4.188 0.000) 4.188 6.020 ( 0.000 16.776 0.000) 16.776 6.295 ( 0.000 -9.268 0.000) 9.268 6.768 ( 0.000 15.339 0.000) 15.339 6.883 ( 0.000 20.567 0.000) 20.567 7.122 ( 0.000 -14.147 0.000) 14.147 7.355 ( 0.000 -21.625 0.000) 21.625 7.370 ( 0.000 4.309 0.000) 4.309 7.474 ( 0.000 -6.979 0.000) 6.979 7.514 ( 0.000 5.922 0.000) 5.922 7.685 ( 0.000 -7.080 0.000) 7.080 8.105 ( 0.000 5.209 0.000) 5.209 8.126 ( 0.000 15.799 0.000) 15.799 8.229 ( 0.000 -5.724 0.000) 5.724 8.447 ( 0.000 11.430 0.000) 11.430 8.474 ( 0.000 -16.083 0.000) 16.083 8.656 ( 0.000 14.282 0.000) 14.282 8.735 ( 0.000 -13.705 0.000) 13.705 8.847 ( 0.000 6.255 0.000) 6.255 8.935 ( 0.000 0.102 0.000) 0.102 8.979 ( 0.000 -9.183 0.000) 9.183 9.012 ( 0.000 -6.480 0.000) 6.480 9.052 ( 0.000 -2.432 0.000) 2.432 9.527 ( 0.000 5.526 0.000) 5.526 9.527 ( 0.000 3.695 0.000) 3.695 9.617 ( 0.000 -3.111 0.000) 3.111 9.659 ( 0.000 -6.610 0.000) 6.610 9.817 ( 0.000 -0.946 0.000) 0.946 9.821 ( 0.000 -1.971 0.000) 1.971 10.033 ( 0.000 4.132 0.000) 4.132 10.183 ( 0.000 -9.397 0.000) 9.397 10.517 ( 0.000 -0.989 0.000) 0.989 10.535 ( 0.000 -1.444 0.000) 1.444 11.202 ( 0.000 10.725 0.000) 10.725 11.386 ( 0.000 -5.687 0.000) 5.687 12.327 ( 0.000 -0.564 0.000) 0.564 12.376 ( 0.000 -4.333 0.000) 4.333 12.437 ( 0.000 16.321 0.000) 16.321 12.774 ( 0.000 -15.587 0.000) 15.587 12.853 ( 0.000 1.710 0.000) 1.710 12.864 ( 0.000 0.534 0.000) 0.534 12.961 ( 0.000 7.376 0.000) 7.376 13.095 ( 0.000 -6.006 0.000) 6.006 14.962 ( 0.000 1.836 0.000) 1.836 14.985 ( 0.000 1.911 0.000) 1.911 14.994 ( 0.000 -1.315 0.000) 1.315 15.023 ( 0.000 -1.672 0.000) 1.672 16.620 ( 0.000 26.839 0.000) 26.839 17.122 ( 0.000 -20.974 0.000) 20.974 17.371 ( 0.000 16.795 0.000) 16.795 17.722 ( 0.000 -16.253 0.000) 16.253 18.472 ( 0.000 2.674 0.000) 2.674 18.528 ( 0.000 -2.524 0.000) 2.524 18.937 ( 0.000 5.596 0.000) 5.596 19.048 ( 0.000 -4.483 0.000) 4.483 19.062 ( 0.000 2.244 0.000) 2.244 19.071 ( 0.000 3.669 0.000) 3.669 19.110 ( 0.000 -2.234 0.000) 2.234 19.165 ( 0.000 -5.333 0.000) 5.333 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 3.047 24.526 0.000) 24.714 2.041 ( 5.144 27.145 0.000) 27.628 2.307 ( -0.212 -21.036 0.000) 21.037 2.457 ( -15.184 16.225 0.000) 22.222 2.515 ( -3.525 -17.513 0.000) 17.864 2.641 ( -11.079 16.053 0.000) 19.505 2.838 ( -5.802 -18.512 0.000) 19.400 2.936 ( -0.871 -8.864 0.000) 8.906 3.106 ( 8.957 9.052 0.000) 12.735 3.274 ( 1.564 0.949 0.000) 1.829 3.332 ( 4.347 -10.529 0.000) 11.391 3.414 ( 1.272 -5.488 0.000) 5.634 3.590 ( 8.895 31.049 0.000) 32.298 4.162 ( 4.538 -9.803 0.000) 10.803 4.228 ( 0.321 8.466 0.000) 8.472 4.279 ( -8.104 3.944 0.000) 9.013 4.498 ( 4.888 -6.509 0.000) 8.140 4.608 ( 3.834 -8.342 0.000) 9.181 4.767 ( -4.964 1.271 0.000) 5.124 4.852 ( -7.733 -4.925 0.000) 9.168 5.168 ( -0.517 10.111 0.000) 10.124 5.174 ( -1.228 10.212 0.000) 10.285 5.310 ( 2.045 -1.904 0.000) 2.795 5.353 ( -0.066 -6.764 0.000) 6.765 5.736 ( 5.022 2.439 0.000) 5.583 5.812 ( 10.564 -4.837 0.000) 11.619 5.977 ( -3.990 14.955 0.000) 15.478 6.240 ( -5.426 -9.610 0.000) 11.036 6.785 ( 1.590 16.340 0.000) 16.417 6.871 ( -1.292 19.725 0.000) 19.767 7.157 ( 3.082 -14.480 0.000) 14.804 7.314 ( -2.906 -14.664 0.000) 14.949 7.401 ( 2.069 -1.939 0.000) 2.835 7.490 ( 1.780 -6.442 0.000) 6.684 7.500 ( -1.422 4.083 0.000) 4.323 7.641 ( -3.701 -5.820 0.000) 6.897 8.110 ( 0.343 7.225 0.000) 7.233 8.123 ( -0.263 14.551 0.000) 14.553 8.285 ( 4.544 -8.627 0.000) 9.751 8.452 ( -2.045 -15.667 0.000) 15.800 8.471 ( 2.243 11.698 0.000) 11.911 8.618 ( -3.221 14.099 0.000) 14.462 8.754 ( 1.952 -13.635 0.000) 13.774 8.868 ( 1.864 6.336 0.000) 6.604 8.926 ( -4.055 -14.366 0.000) 14.927 8.938 ( -0.523 5.850 0.000) 5.874 9.021 ( 0.679 -5.894 0.000) 5.933 9.048 ( -0.453 -2.990 0.000) 3.024 9.500 ( -1.446 7.842 0.000) 7.975 9.511 ( -1.199 6.001 0.000) 6.120 9.641 ( 1.747 -4.830 0.000) 5.136 9.680 ( 0.706 -8.674 0.000) 8.703 9.846 ( 3.290 -1.376 0.000) 3.566 9.851 ( 2.231 -1.851 0.000) 2.899 9.982 ( -3.733 2.095 0.000) 4.281 10.086 ( -6.701 -7.458 0.000) 10.026 10.619 ( 8.940 2.296 0.000) 9.230 10.693 ( 11.863 -4.296 0.000) 12.617 11.090 ( -9.457 9.123 0.000) 13.140 11.261 ( -10.859 -6.259 0.000) 12.533 12.306 ( 1.293 8.090 0.000) 8.192 12.418 ( -1.833 15.743 0.000) 15.849 12.507 ( 7.671 -10.783 0.000) 13.233 12.744 ( -2.826 -15.139 0.000) 15.401 12.870 ( 1.524 2.661 0.000) 3.066 12.906 ( 3.632 -1.039 0.000) 3.778 12.946 ( -1.308 6.595 0.000) 6.724 13.068 ( -2.479 -5.544 0.000) 6.073 14.965 ( 0.329 1.931 0.000) 1.959 14.982 ( -0.272 1.980 0.000) 1.999 15.000 ( 0.487 -1.393 0.000) 1.476 15.020 ( -0.275 -1.643 0.000) 1.665 16.689 ( 6.504 26.527 0.000) 27.313 17.183 ( 5.654 -20.551 0.000) 21.315 17.190 ( -13.875 20.537 0.000) 24.784 17.589 ( -10.514 -17.427 0.000) 20.353 18.567 ( 8.073 4.099 0.000) 9.054 18.662 ( 9.278 -4.903 0.000) 10.494 18.885 ( -4.673 4.948 0.000) 6.806 18.976 ( -4.801 -2.633 0.000) 5.476 19.077 ( 1.250 1.831 0.000) 2.217 19.104 ( 1.071 0.618 0.000) 1.236 19.118 ( 0.693 -2.039 0.000) 2.153 19.155 ( -0.829 -3.813 0.000) 3.902 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( -10.311 19.613 0.000) 22.158 1.977 ( 10.311 19.613 0.000) 22.158 2.364 ( -4.425 -8.476 0.000) 9.561 2.364 ( 4.425 -8.476 0.000) 9.561 2.405 ( -7.482 14.667 0.000) 16.465 2.405 ( 7.482 14.667 0.000) 16.465 2.863 ( -4.831 -17.641 0.000) 18.291 2.863 ( 4.831 -17.641 0.000) 18.291 3.254 ( -4.318 1.559 0.000) 4.591 3.254 ( 4.318 1.559 0.000) 4.591 3.373 ( -1.356 -7.474 0.000) 7.596 3.373 ( 1.356 -7.474 0.000) 7.596 3.936 ( -18.551 24.732 0.000) 30.917 3.936 ( 18.551 24.732 0.000) 30.917 4.255 ( -2.485 -1.729 0.000) 3.027 4.255 ( 2.485 -1.729 0.000) 3.027 4.647 ( -7.943 -5.169 0.000) 9.477 4.647 ( 7.943 -5.169 0.000) 9.477 4.692 ( -4.690 -6.052 0.000) 7.656 4.692 ( 4.690 -6.052 0.000) 7.656 5.163 ( -0.088 10.275 0.000) 10.275 5.163 ( 0.088 10.275 0.000) 10.275 5.342 ( -1.029 -5.326 0.000) 5.424 5.342 ( 1.029 -5.326 0.000) 5.424 5.860 ( -6.421 9.626 0.000) 11.572 5.860 ( 6.421 9.626 0.000) 11.572 6.062 ( -10.960 -9.030 0.000) 14.201 6.062 ( 10.960 -9.030 0.000) 14.201 6.830 ( -2.319 18.215 0.000) 18.362 6.830 ( 2.319 18.215 0.000) 18.362 7.238 ( -4.051 -14.819 0.000) 15.363 7.238 ( 4.051 -14.819 0.000) 15.363 7.454 ( -2.640 0.408 0.000) 2.671 7.454 ( 2.640 0.408 0.000) 2.671 7.553 ( -3.950 -5.209 0.000) 6.538 7.553 ( 3.950 -5.209 0.000) 6.538 8.117 ( -0.301 11.253 0.000) 11.257 8.117 ( 0.301 11.253 0.000) 11.257 8.386 ( -4.222 -13.394 0.000) 14.044 8.386 ( 4.222 -13.394 0.000) 14.044 8.538 ( -3.819 13.020 0.000) 13.568 8.538 ( 3.819 13.020 0.000) 13.568 8.824 ( -4.548 -12.351 0.000) 13.161 8.824 ( 4.548 -12.351 0.000) 13.161 8.913 ( -1.967 4.771 0.000) 5.160 8.913 ( 1.967 4.771 0.000) 5.160 9.035 ( -0.651 -4.351 0.000) 4.400 9.035 ( 0.651 -4.351 0.000) 4.400 9.490 ( -0.485 8.683 0.000) 8.697 9.490 ( 0.485 8.683 0.000) 8.697 9.674 ( -1.097 -7.388 0.000) 7.469 9.674 ( 1.097 -7.388 0.000) 7.469 9.906 ( -3.142 -0.471 0.000) 3.177 9.906 ( 3.142 -0.471 0.000) 3.177 9.949 ( -5.843 -4.882 0.000) 7.614 9.949 ( 5.843 -4.882 0.000) 7.614 10.851 ( -11.978 5.886 0.000) 13.346 10.851 ( 11.978 5.886 0.000) 13.346 10.980 ( -14.287 -5.801 0.000) 15.420 10.980 ( 14.287 -5.801 0.000) 15.420 12.362 ( -3.124 13.584 0.000) 13.939 12.362 ( 3.124 13.584 0.000) 13.939 12.653 ( -5.724 -13.871 0.000) 15.006 12.653 ( 5.724 -13.871 0.000) 15.006 12.910 ( -1.956 4.705 0.000) 5.096 12.910 ( 1.956 4.705 0.000) 5.096 12.995 ( -4.145 -3.866 0.000) 5.668 12.995 ( 4.145 -3.866 0.000) 5.668 14.974 ( -0.423 2.035 0.000) 2.079 14.974 ( 0.423 2.035 0.000) 2.079 15.012 ( -0.531 -1.539 0.000) 1.628 15.012 ( 0.531 -1.539 0.000) 1.628 16.894 ( -12.484 24.869 0.000) 27.826 16.894 ( 12.484 24.869 0.000) 27.826 17.356 ( -10.203 -19.256 0.000) 21.792 17.356 ( 10.203 -19.256 0.000) 21.792 18.748 ( -7.940 4.359 0.000) 9.058 18.748 ( 7.940 4.359 0.000) 9.058 18.846 ( -7.457 -4.548 0.000) 8.734 18.846 ( 7.457 -4.548 0.000) 8.734 19.105 ( -0.987 0.693 0.000) 1.206 19.105 ( 0.987 0.693 0.000) 1.206 19.135 ( -0.878 -1.977 0.000) 2.163 19.135 ( 0.878 -1.977 0.000) 2.163 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.000 0.000 30.707) 30.707 0.679 ( 0.000 0.000 31.909) 31.909 1.271 ( 0.000 0.000 58.588) 58.588 2.091 ( 0.000 0.000 4.707) 4.707 2.188 ( 0.000 0.000 2.165) 2.165 2.399 ( 0.000 0.000 -3.615) 3.615 2.856 ( 0.000 0.000 -6.757) 6.757 3.122 ( 0.000 0.000 -3.890) 3.890 3.158 ( 0.000 0.000 -3.819) 3.819 3.268 ( 0.000 0.000 -7.854) 7.854 3.618 ( 0.000 0.000 -1.219) 1.219 3.620 ( 0.000 0.000 0.697) 0.697 3.623 ( 0.000 0.000 2.821) 2.821 3.803 ( 0.000 0.000 8.977) 8.977 4.000 ( 0.000 0.000 5.911) 5.911 4.081 ( 0.000 0.000 -9.160) 9.160 4.265 ( 0.000 0.000 13.081) 13.081 4.304 ( 0.000 0.000 -8.325) 8.325 4.942 ( 0.000 0.000 -9.252) 9.252 5.014 ( 0.000 0.000 -7.645) 7.645 5.139 ( 0.000 0.000 -20.765) 20.765 5.324 ( 0.000 0.000 -8.993) 8.993 5.339 ( 0.000 0.000 0.580) 0.580 5.511 ( 0.000 0.000 -5.682) 5.682 5.643 ( 0.000 0.000 4.102) 4.102 5.776 ( 0.000 0.000 3.973) 3.973 5.900 ( 0.000 0.000 7.902) 7.902 5.911 ( 0.000 0.000 -17.226) 17.226 6.046 ( 0.000 0.000 12.628) 12.628 6.685 ( 0.000 0.000 9.661) 9.661 6.880 ( 0.000 0.000 3.366) 3.366 7.127 ( 0.000 0.000 3.016) 3.016 7.459 ( 0.000 0.000 -2.197) 2.197 7.614 ( 0.000 0.000 0.814) 0.814 7.768 ( 0.000 0.000 1.266) 1.266 7.968 ( 0.000 0.000 -3.072) 3.072 8.045 ( 0.000 0.000 1.920) 1.920 8.107 ( 0.000 0.000 -7.838) 7.838 8.199 ( 0.000 0.000 1.060) 1.060 8.318 ( 0.000 0.000 -0.259) 0.259 8.422 ( 0.000 0.000 3.833) 3.833 8.723 ( 0.000 0.000 -6.092) 6.092 8.779 ( 0.000 0.000 1.232) 1.232 8.880 ( 0.000 0.000 -5.027) 5.027 9.010 ( 0.000 0.000 3.007) 3.007 9.144 ( 0.000 0.000 -10.157) 10.157 9.192 ( 0.000 0.000 -1.431) 1.431 9.296 ( 0.000 0.000 -3.243) 3.243 9.616 ( 0.000 0.000 -0.683) 0.683 9.641 ( 0.000 0.000 -12.709) 12.709 9.654 ( 0.000 0.000 2.542) 2.542 9.680 ( 0.000 0.000 -8.033) 8.033 9.836 ( 0.000 0.000 -2.303) 2.303 10.047 ( 0.000 0.000 3.410) 3.410 10.209 ( 0.000 0.000 6.554) 6.554 10.254 ( 0.000 0.000 12.348) 12.348 10.401 ( 0.000 0.000 -0.684) 0.684 10.513 ( 0.000 0.000 -9.677) 9.677 10.682 ( 0.000 0.000 -3.575) 3.575 11.231 ( 0.000 0.000 -7.451) 7.451 11.583 ( 0.000 0.000 12.214) 12.214 12.447 ( 0.000 0.000 -3.453) 3.453 12.591 ( 0.000 0.000 -4.900) 4.900 12.632 ( 0.000 0.000 -0.996) 0.996 12.910 ( 0.000 0.000 7.393) 7.393 13.288 ( 0.000 0.000 6.140) 6.140 13.993 ( 0.000 0.000 1.444) 1.444 14.560 ( 0.000 0.000 -5.015) 5.015 14.848 ( 0.000 0.000 0.415) 0.415 14.889 ( 0.000 0.000 0.314) 0.314 14.891 ( 0.000 0.000 0.144) 0.144 14.920 ( 0.000 0.000 0.087) 0.087 15.085 ( 0.000 0.000 3.911) 3.911 15.113 ( 0.000 0.000 3.891) 3.891 16.707 ( 0.000 0.000 -1.264) 1.264 17.885 ( 0.000 0.000 -2.791) 2.791 18.300 ( 0.000 0.000 -8.631) 8.631 18.318 ( 0.000 0.000 -5.093) 5.093 18.631 ( 0.000 0.000 -13.768) 13.768 18.787 ( 0.000 0.000 -12.829) 12.829 19.267 ( 0.000 0.000 6.678) 6.678 19.362 ( 0.000 0.000 11.240) 11.240 19.602 ( 0.000 0.000 13.915) 13.915 20.607 ( 0.000 0.000 -1.310) 1.310 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 19.192 0.000 21.337) 28.699 0.943 ( 21.006 0.000 20.746) 29.523 1.667 ( 24.329 0.000 35.790) 43.276 1.784 ( -18.512 0.000 7.189) 19.859 2.101 ( -12.078 0.000 6.927) 13.923 2.452 ( 14.745 0.000 0.601) 14.758 3.011 ( 1.946 0.000 -7.899) 8.135 3.061 ( -6.602 0.000 -3.187) 7.331 3.095 ( -13.126 0.000 -4.071) 13.743 3.239 ( 10.500 0.000 -3.607) 11.102 3.589 ( -18.065 0.000 16.101) 24.199 3.678 ( -1.140 0.000 3.157) 3.356 3.719 ( 4.835 0.000 0.862) 4.912 3.744 ( 9.122 0.000 -4.332) 10.098 3.913 ( 8.903 0.000 6.482) 11.013 4.041 ( -3.653 0.000 -9.111) 9.816 4.096 ( -15.998 0.000 6.548) 17.286 4.276 ( -3.377 0.000 -4.730) 5.812 4.923 ( -1.310 0.000 -10.757) 10.837 4.987 ( 0.352 0.000 -1.798) 1.832 5.038 ( -7.218 0.000 -18.038) 19.428 5.155 ( -6.744 0.000 -3.391) 7.549 5.489 ( 7.263 0.000 -8.543) 11.213 5.526 ( 1.724 0.000 -4.867) 5.164 5.728 ( 1.227 0.000 -8.103) 8.195 5.844 ( 5.160 0.000 3.512) 6.242 5.881 ( -2.685 0.000 -12.270) 12.560 6.024 ( -2.139 0.000 9.956) 10.183 6.227 ( 21.291 0.000 5.873) 22.086 6.845 ( 1.788 0.000 -2.102) 2.760 6.929 ( 4.227 0.000 3.963) 5.795 7.115 ( -1.801 0.000 3.462) 3.903 7.450 ( 0.179 0.000 -1.960) 1.968 7.570 ( -3.298 0.000 -0.860) 3.409 7.819 ( 3.622 0.000 1.174) 3.808 7.948 ( -1.867 0.000 -2.147) 2.846 8.011 ( -1.934 0.000 -1.670) 2.555 8.052 ( 0.079 0.000 2.033) 2.035 8.245 ( 0.255 0.000 -3.539) 3.548 8.324 ( -3.456 0.000 5.019) 6.094 8.454 ( 3.037 0.000 3.488) 4.625 8.572 ( 5.528 0.000 0.219) 5.533 8.675 ( -6.375 0.000 1.269) 6.500 8.969 ( 5.014 0.000 -5.958) 7.787 9.043 ( -7.571 0.000 -2.963) 8.130 9.115 ( -2.084 0.000 -9.531) 9.757 9.241 ( 3.997 0.000 -0.698) 4.058 9.388 ( 4.740 0.000 -13.565) 14.369 9.499 ( -6.761 0.000 1.317) 6.888 9.560 ( -3.690 0.000 -9.780) 10.453 9.737 ( 3.711 0.000 -0.168) 3.715 9.827 ( -0.824 0.000 -2.202) 2.351 9.930 ( 7.534 0.000 -4.609) 8.832 10.111 ( 0.402 0.000 -5.639) 5.653 10.217 ( 0.688 0.000 7.646) 7.677 10.248 ( -0.487 0.000 11.702) 11.712 10.432 ( 7.857 0.000 -9.777) 12.543 10.611 ( 3.341 0.000 -12.512) 12.950 10.740 ( 7.372 0.000 -2.342) 7.735 11.143 ( -6.856 0.000 -6.626) 9.535 11.707 ( 9.364 0.000 8.460) 12.620 12.285 ( -19.970 0.000 11.448) 23.019 12.467 ( 1.787 0.000 -3.659) 4.072 12.569 ( -1.973 0.000 -4.680) 5.078 13.027 ( 6.234 0.000 7.901) 10.064 13.252 ( -3.303 0.000 6.635) 7.411 14.007 ( 1.396 0.000 1.621) 2.140 14.220 ( -12.852 0.000 6.837) 14.557 14.852 ( 0.374 0.000 0.402) 0.548 14.881 ( -0.749 0.000 0.195) 0.774 14.898 ( 0.682 0.000 0.265) 0.732 14.920 ( -0.100 0.000 0.066) 0.120 15.090 ( 1.163 0.000 3.941) 4.109 15.150 ( -0.273 0.000 6.605) 6.610 17.363 ( 29.578 0.000 -29.544) 41.806 17.945 ( -0.617 0.000 -7.936) 7.959 18.114 ( 0.119 0.000 -11.769) 11.770 18.488 ( -0.964 0.000 -17.621) 17.647 18.613 ( 4.134 0.000 -8.362) 9.328 18.794 ( -0.376 0.000 -11.666) 11.672 19.285 ( 1.593 0.000 7.415) 7.584 19.359 ( -0.623 0.000 10.545) 10.564 19.626 ( 2.971 0.000 16.532) 16.797 20.156 ( -25.422 0.000 23.533) 34.642 ======================= Grid point 37 (15/60) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -21.899 0.000 12.271) 25.102 1.348 ( 21.899 0.000 12.271) 25.102 1.447 ( -24.381 0.000 9.334) 26.106 1.447 ( 24.381 0.000 9.334) 26.106 2.628 ( -36.599 0.000 20.249) 41.827 2.628 ( 36.599 0.000 20.249) 41.827 2.780 ( -15.654 0.000 -1.352) 15.713 2.780 ( 15.654 0.000 -1.352) 15.713 3.072 ( -6.571 0.000 -0.843) 6.625 3.072 ( 6.571 0.000 -0.843) 6.625 3.663 ( -10.684 0.000 -1.983) 10.867 3.663 ( 10.684 0.000 -1.983) 10.867 3.801 ( -6.107 0.000 4.031) 7.317 3.801 ( 6.107 0.000 4.031) 7.317 3.927 ( -7.120 0.000 -7.334) 10.222 3.927 ( 7.120 0.000 -7.334) 10.222 4.130 ( -9.979 0.000 1.670) 10.118 4.130 ( 9.979 0.000 1.670) 10.118 4.925 ( -2.455 0.000 -14.384) 14.592 4.925 ( 2.455 0.000 -14.384) 14.592 5.040 ( -4.192 0.000 -3.333) 5.355 5.040 ( 4.192 0.000 -3.333) 5.355 5.550 ( -0.983 0.000 -5.431) 5.519 5.550 ( 0.983 0.000 -5.431) 5.519 5.797 ( -4.588 0.000 -10.145) 11.134 5.797 ( 4.588 0.000 -10.145) 11.134 5.953 ( -4.498 0.000 5.652) 7.223 5.953 ( 4.498 0.000 5.652) 7.223 6.655 ( -16.898 0.000 3.023) 17.166 6.655 ( 16.898 0.000 3.023) 17.166 7.036 ( -5.152 0.000 4.244) 6.675 7.036 ( 5.152 0.000 4.244) 6.675 7.493 ( -3.485 0.000 -2.052) 4.044 7.493 ( 3.485 0.000 -2.052) 4.044 7.893 ( -3.140 0.000 -0.204) 3.146 7.893 ( 3.140 0.000 -0.204) 3.146 8.030 ( -2.085 0.000 -1.029) 2.325 8.030 ( 2.085 0.000 -1.029) 2.325 8.257 ( -1.726 0.000 1.103) 2.048 8.257 ( 1.726 0.000 1.103) 2.048 8.546 ( -5.422 0.000 2.524) 5.981 8.546 ( 5.422 0.000 2.524) 5.981 8.806 ( -12.855 0.000 -2.176) 13.038 8.806 ( 12.855 0.000 -2.176) 13.038 9.058 ( -3.340 0.000 -8.470) 9.104 9.058 ( 3.340 0.000 -8.470) 9.104 9.354 ( -6.423 0.000 1.045) 6.507 9.354 ( 6.423 0.000 1.045) 6.507 9.477 ( -3.981 0.000 -11.428) 12.101 9.477 ( 3.981 0.000 -11.428) 12.101 9.798 ( -2.034 0.000 -1.585) 2.578 9.798 ( 2.034 0.000 -1.585) 2.578 10.041 ( -4.546 0.000 -2.078) 4.998 10.041 ( 4.546 0.000 -2.078) 4.998 10.234 ( -0.830 0.000 9.895) 9.929 10.234 ( 0.830 0.000 9.895) 9.929 10.584 ( -4.692 0.000 -9.963) 11.013 10.584 ( 4.692 0.000 -9.963) 11.013 10.959 ( -10.360 0.000 -7.884) 13.019 10.959 ( 10.360 0.000 -7.884) 13.019 11.939 ( -12.834 0.000 10.229) 16.412 11.939 ( 12.834 0.000 10.229) 16.412 12.517 ( -2.648 0.000 -4.162) 4.933 12.517 ( 2.648 0.000 -4.162) 4.933 13.155 ( -5.587 0.000 7.767) 9.568 13.155 ( 5.587 0.000 7.767) 9.568 14.061 ( -4.070 0.000 2.753) 4.914 14.061 ( 4.070 0.000 2.753) 4.914 14.864 ( -0.743 0.000 0.325) 0.810 14.864 ( 0.743 0.000 0.325) 0.810 14.913 ( -0.602 0.000 0.123) 0.615 14.913 ( 0.602 0.000 0.123) 0.615 15.124 ( -1.740 0.000 5.689) 5.949 15.124 ( 1.740 0.000 5.689) 5.949 17.756 ( -12.275 0.000 -12.813) 17.744 17.756 ( 12.275 0.000 -12.813) 17.744 18.322 ( -11.321 0.000 -22.772) 25.431 18.322 ( 11.321 0.000 -22.772) 25.431 18.743 ( -4.696 0.000 -9.578) 10.667 18.743 ( 4.696 0.000 -9.578) 10.667 19.328 ( -2.112 0.000 8.917) 9.164 19.328 ( 2.112 0.000 8.917) 9.164 19.770 ( -11.484 0.000 22.715) 25.453 19.770 ( 11.484 0.000 22.715) 25.453 ======================= Grid point 40 (16/60) ======================= q-point: ( 0.00 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.000 18.744 22.247) 29.091 0.971 ( 0.000 20.123 23.416) 30.874 1.701 ( 0.000 38.407 37.923) 53.975 2.294 ( 0.000 15.561 5.608) 16.541 2.323 ( 0.000 11.567 4.098) 12.272 2.422 ( 0.000 3.870 -4.756) 6.132 2.815 ( 0.000 -1.975 -3.271) 3.821 3.016 ( 0.000 -8.703 -2.667) 9.102 3.061 ( 0.000 -7.594 -3.940) 8.555 3.354 ( 0.000 3.483 -8.213) 8.921 3.600 ( 0.000 -4.724 2.923) 5.555 3.606 ( 0.000 -1.977 1.615) 2.553 3.685 ( 0.000 -4.087 4.995) 6.454 3.791 ( 0.000 5.307 2.541) 5.884 3.936 ( 0.000 3.697 -2.880) 4.687 4.257 ( 0.000 14.521 -7.996) 16.577 4.290 ( 0.000 -3.830 -14.377) 14.878 4.424 ( 0.000 12.618 10.236) 16.247 4.942 ( 0.000 0.489 -5.836) 5.856 4.947 ( 0.000 -13.252 -15.372) 20.296 5.057 ( 0.000 3.361 -3.778) 5.057 5.302 ( 0.000 -5.222 2.371) 5.735 5.322 ( 0.000 -3.683 -5.293) 6.448 5.459 ( 0.000 3.011 0.735) 3.099 5.560 ( 0.000 -6.184 4.483) 7.638 5.825 ( 0.000 -4.149 6.021) 7.312 5.858 ( 0.000 -3.670 -9.270) 9.970 6.047 ( 0.000 16.549 -2.878) 16.797 6.179 ( 0.000 8.844 0.311) 8.850 6.665 ( 0.000 -1.621 9.086) 9.229 6.977 ( 0.000 7.874 3.302) 8.539 7.193 ( 0.000 4.518 0.715) 4.575 7.484 ( 0.000 1.792 -2.013) 2.695 7.646 ( 0.000 2.775 -0.512) 2.822 7.711 ( 0.000 -4.666 -2.365) 5.231 7.920 ( 0.000 -4.982 -6.777) 8.412 8.005 ( 0.000 -7.333 5.336) 9.069 8.121 ( 0.000 1.146 -4.163) 4.318 8.195 ( 0.000 7.594 5.604) 9.438 8.257 ( 0.000 -4.841 0.367) 4.855 8.436 ( 0.000 -5.363 1.906) 5.692 8.504 ( 0.000 3.354 3.577) 4.903 8.781 ( 0.000 0.556 1.852) 1.933 8.920 ( 0.000 2.847 -5.079) 5.822 8.963 ( 0.000 -4.525 2.371) 5.108 9.115 ( 0.000 -2.452 -8.500) 8.847 9.313 ( 0.000 1.553 -3.659) 3.975 9.423 ( 0.000 -1.750 -5.220) 5.505 9.440 ( 0.000 -12.558 -9.132) 15.527 9.550 ( 0.000 -2.926 -8.677) 9.157 9.695 ( 0.000 -0.764 1.799) 1.955 9.798 ( 0.000 3.228 0.106) 3.230 9.813 ( 0.000 -2.450 -2.256) 3.331 10.074 ( 0.000 -6.051 -6.901) 9.179 10.195 ( 0.000 4.458 -2.225) 4.982 10.220 ( 0.000 -2.778 12.609) 12.911 10.451 ( 0.000 3.825 -2.448) 4.541 10.608 ( 0.000 0.277 -5.463) 5.470 10.748 ( 0.000 10.432 -12.072) 15.954 11.265 ( 0.000 2.898 -7.448) 7.992 11.669 ( 0.000 8.457 5.080) 9.866 12.528 ( 0.000 -5.448 -2.706) 6.083 12.529 ( 0.000 6.195 -3.824) 7.281 12.668 ( 0.000 2.776 -3.329) 4.334 12.846 ( 0.000 -6.170 9.414) 11.256 13.259 ( 0.000 -2.846 6.459) 7.058 13.369 ( 0.000 -27.970 31.162) 41.873 13.688 ( 0.000 -20.223 2.999) 20.444 14.876 ( 0.000 2.265 0.831) 2.412 14.934 ( 0.000 1.410 0.771) 1.607 15.069 ( 0.000 -0.611 3.218) 3.276 15.108 ( 0.000 -0.353 3.832) 3.848 15.301 ( 0.000 30.055 -1.930) 30.117 16.623 ( 0.000 59.273 -57.798) 82.788 16.788 ( 0.000 7.594 -1.691) 7.780 17.868 ( 0.000 -1.626 -5.654) 5.884 18.235 ( 0.000 -5.760 -7.731) 9.640 18.319 ( 0.000 0.020 -5.958) 5.958 18.614 ( 0.000 -0.976 -14.169) 14.202 18.789 ( 0.000 0.077 -13.096) 13.096 19.265 ( 0.000 -0.203 7.334) 7.337 19.353 ( 0.000 -0.808 11.384) 11.413 19.569 ( 0.000 -3.045 13.862) 14.192 20.091 ( 0.000 -30.770 27.586) 41.325 ======================= Grid point 41 (17/60) ======================= q-point: ( 0.25 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 14.478 14.923 19.345) 28.400 1.166 ( 15.941 15.713 18.559) 29.077 1.940 ( -19.083 13.376 8.673) 24.866 1.976 ( 2.200 22.854 14.082) 26.934 2.185 ( 4.463 12.516 13.276) 18.783 2.602 ( 13.738 12.351 3.571) 18.816 2.924 ( 0.549 -6.719 -5.340) 8.600 2.988 ( -5.265 -5.883 -3.495) 8.634 3.096 ( 2.127 -4.229 -0.155) 4.736 3.256 ( -2.117 3.958 -7.025) 8.337 3.593 ( -0.264 -6.198 -0.126) 6.205 3.611 ( -8.745 -1.143 12.704) 15.465 3.665 ( 0.430 -3.484 1.611) 3.862 3.903 ( 8.394 1.741 1.898) 8.780 3.926 ( 3.071 10.428 -2.687) 11.198 4.135 ( -16.449 6.591 6.641) 18.924 4.211 ( -3.995 11.031 -11.086) 16.142 4.287 ( -1.739 2.963 -8.481) 9.151 4.855 ( -1.728 -7.068 -8.333) 11.063 4.928 ( -5.054 -1.875 -7.703) 9.402 5.059 ( -0.397 3.093 -3.148) 4.431 5.198 ( -6.386 2.116 -1.257) 6.844 5.416 ( 0.811 -4.711 0.311) 4.790 5.434 ( 4.777 -6.261 -1.005) 7.939 5.646 ( 4.226 -4.507 -7.398) 9.639 5.822 ( -1.115 -4.197 -5.200) 6.775 6.030 ( 5.392 7.016 -1.897) 9.049 6.092 ( 3.866 5.026 -2.115) 6.684 6.252 ( 10.997 6.075 4.637) 13.392 6.726 ( 0.458 -7.068 4.664) 8.481 7.014 ( 3.201 7.012 3.678) 8.541 7.176 ( -2.107 4.364 1.497) 5.072 7.478 ( 0.294 1.952 -2.129) 2.903 7.597 ( -3.486 2.112 -2.074) 4.573 7.752 ( 2.812 -4.913 -2.541) 6.205 7.883 ( -2.575 -4.906 -5.168) 7.576 8.035 ( 2.293 -1.985 3.364) 4.529 8.134 ( 1.784 1.335 -0.717) 2.341 8.163 ( -2.379 1.025 2.031) 3.292 8.246 ( -2.319 -3.466 3.333) 5.339 8.521 ( 3.480 1.466 2.022) 4.284 8.534 ( 7.926 0.928 0.118) 7.981 8.712 ( -4.897 3.261 1.181) 6.001 8.943 ( -3.137 -6.673 0.152) 7.375 8.976 ( 3.312 0.669 -5.864) 6.768 9.095 ( -1.898 -2.078 -8.223) 8.691 9.230 ( -3.085 0.230 -3.048) 4.343 9.352 ( -4.468 -7.656 -6.643) 11.077 9.456 ( 1.475 -3.965 -4.164) 5.936 9.593 ( -5.230 -0.204 1.323) 5.398 9.674 ( 5.817 -4.505 -5.579) 9.233 9.801 ( -0.977 -2.115 -2.729) 3.588 9.914 ( 5.093 -1.004 -2.806) 5.901 10.052 ( -2.081 -5.422 -7.347) 9.365 10.186 ( -0.153 -2.779 7.520) 8.018 10.219 ( -1.022 -1.810 8.639) 8.885 10.536 ( 6.666 5.682 -6.274) 10.774 10.721 ( 8.714 -1.548 -3.838) 9.647 10.739 ( -0.280 9.664 -12.945) 16.157 11.168 ( -7.751 2.342 -7.010) 10.710 11.773 ( 7.953 6.521 4.308) 11.150 12.257 ( -16.114 -1.956 7.995) 18.095 12.549 ( 1.213 6.664 -3.660) 7.699 12.622 ( -1.728 4.140 -4.422) 6.299 12.997 ( 7.073 -3.174 6.907) 10.384 13.224 ( -3.195 -2.732 6.851) 8.038 13.499 ( 8.314 -29.158 16.739) 34.634 13.677 ( -1.102 -21.365 3.558) 21.688 14.880 ( 0.409 2.238 0.826) 2.420 14.921 ( -1.101 1.672 0.758) 2.141 15.072 ( 0.316 -0.080 2.842) 2.861 15.100 ( -0.720 0.006 3.305) 3.382 15.352 ( 4.802 31.255 -1.422) 31.653 15.906 ( -26.985 46.042 -9.447) 54.197 17.436 ( 21.155 4.517 -25.560) 33.485 17.974 ( -3.846 2.202 -9.240) 10.247 18.050 ( 4.962 -5.270 -14.173) 15.914 18.485 ( 0.034 0.038 -16.730) 16.730 18.585 ( 3.504 -2.259 -9.442) 10.322 18.785 ( -1.018 -0.726 -12.108) 12.173 19.282 ( 1.551 -0.222 8.010) 8.162 19.350 ( -0.529 -0.749 10.828) 10.867 19.583 ( 1.976 -3.764 16.297) 16.842 19.907 ( -12.627 -17.894 27.854) 35.432 ======================= Grid point 42 (18/60) ======================= q-point: (-0.50 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -15.169 8.835 13.490) 22.139 1.438 ( 15.169 8.835 13.490) 22.139 1.618 ( -14.033 13.893 7.988) 21.301 1.618 ( 14.033 13.893 7.988) 21.301 2.725 ( -22.104 8.099 5.157) 24.100 2.725 ( 22.104 8.099 5.157) 24.100 2.905 ( -7.833 5.065 0.574) 9.345 2.905 ( 7.833 5.065 0.574) 9.345 3.049 ( -14.945 4.008 8.433) 17.622 3.049 ( 14.945 4.008 8.433) 17.622 3.564 ( -7.656 -7.967 -2.781) 11.394 3.564 ( 7.656 -7.967 -2.781) 11.394 3.759 ( -8.093 -2.983 4.561) 9.758 3.759 ( 8.093 -2.983 4.561) 9.758 4.077 ( -5.578 6.530 -3.826) 9.402 4.077 ( 5.578 6.530 -3.826) 9.402 4.185 ( -6.808 9.486 -5.190) 12.778 4.185 ( 6.808 9.486 -5.190) 12.778 4.848 ( -1.502 -4.490 -8.911) 10.091 4.848 ( 1.502 -4.490 -8.911) 10.091 5.088 ( -3.473 3.434 -2.652) 5.557 5.088 ( 3.473 3.434 -2.652) 5.557 5.448 ( -1.528 -6.892 0.660) 7.090 5.448 ( 1.528 -6.892 0.660) 7.090 5.757 ( -4.800 -3.093 -8.031) 9.854 5.757 ( 4.800 -3.093 -8.031) 9.854 6.095 ( -2.044 9.153 -2.321) 9.662 6.095 ( 2.044 9.153 -2.321) 9.662 6.575 ( -13.804 -5.385 4.568) 15.506 6.575 ( 13.804 -5.385 4.568) 15.506 7.100 ( -4.430 5.437 3.432) 7.808 7.100 ( 4.430 5.437 3.432) 7.808 7.519 ( -3.340 1.850 -2.712) 4.683 7.519 ( 3.340 1.850 -2.712) 4.683 7.819 ( -3.307 -5.111 -4.043) 7.308 7.819 ( 3.307 -5.111 -4.043) 7.308 8.099 ( -3.364 1.234 1.957) 4.083 8.099 ( 3.364 1.234 1.957) 4.083 8.187 ( -2.784 -2.048 1.774) 3.885 8.187 ( 2.784 -2.048 1.774) 3.885 8.601 ( -4.617 4.487 1.834) 6.694 8.601 ( 4.617 4.487 1.834) 6.694 8.772 ( -11.293 -3.202 -1.665) 11.855 8.772 ( 11.293 -3.202 -1.665) 11.855 9.044 ( -2.803 -1.357 -7.086) 7.740 9.044 ( 2.803 -1.357 -7.086) 7.740 9.254 ( -4.079 -5.408 -4.068) 7.901 9.254 ( 4.079 -5.408 -4.068) 7.901 9.503 ( -3.138 -1.902 -1.085) 3.826 9.503 ( 3.138 -1.902 -1.085) 3.826 9.763 ( -2.788 -2.940 -3.658) 5.459 9.763 ( 2.788 -2.940 -3.658) 5.459 9.995 ( -3.064 -2.977 -5.787) 7.193 9.995 ( 3.064 -2.977 -5.787) 7.193 10.194 ( -0.913 -3.563 9.440) 10.131 10.194 ( 0.913 -3.563 9.440) 10.131 10.666 ( -5.014 5.727 -6.403) 9.947 10.666 ( 5.014 5.727 -6.403) 9.947 10.964 ( -11.158 0.594 -8.258) 13.894 10.964 ( 11.158 0.594 -8.258) 13.894 11.971 ( -10.844 3.242 7.144) 13.384 11.971 ( 10.844 3.242 7.144) 13.384 12.583 ( -1.865 5.465 -4.272) 7.183 12.583 ( 1.865 5.465 -4.272) 7.183 13.129 ( -5.476 -2.511 7.599) 9.698 13.129 ( 5.476 -2.511 7.599) 9.698 13.629 ( -3.823 -24.844 6.394) 25.937 13.629 ( 3.823 -24.844 6.394) 25.937 14.896 ( -1.059 2.048 0.784) 2.435 14.896 ( 1.059 2.048 0.784) 2.435 15.083 ( -0.716 0.386 2.649) 2.772 15.083 ( 0.716 0.386 2.649) 2.772 15.518 ( -11.556 36.714 -1.626) 38.524 15.518 ( 11.556 36.714 -1.626) 38.524 17.745 ( -11.585 -2.184 -10.969) 16.102 17.745 ( 11.585 -2.184 -10.969) 16.102 18.318 ( -11.754 0.318 -22.671) 25.539 18.318 ( 11.754 0.318 -22.671) 25.539 18.722 ( -5.198 -1.820 -10.253) 11.639 18.722 ( 5.198 -1.820 -10.253) 11.639 19.322 ( -1.926 -0.439 9.368) 9.574 19.322 ( 1.926 -0.439 9.368) 9.574 19.682 ( -7.660 -7.301 22.344) 24.723 19.682 ( 7.660 -7.301 22.344) 24.723 ======================= Grid point 45 (19/60) ======================= q-point: ( 0.00 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 0.000 24.069 12.203) 26.986 1.445 ( 0.000 25.345 13.087) 28.524 2.546 ( 0.000 19.240 5.024) 19.885 2.571 ( 0.000 16.896 -2.568) 17.090 2.591 ( 0.000 10.739 5.321) 11.984 2.625 ( 0.000 13.763 8.640) 16.251 2.817 ( 0.000 1.801 8.259) 8.453 2.827 ( 0.000 3.327 1.266) 3.560 2.887 ( 0.000 -6.954 -2.753) 7.479 3.294 ( 0.000 -8.821 -3.972) 9.674 3.354 ( 0.000 -12.574 4.021) 13.202 3.479 ( 0.000 -9.024 6.077) 10.880 3.782 ( 0.000 -12.253 -6.175) 13.721 3.825 ( 0.000 11.318 -6.701) 13.153 3.949 ( 0.000 4.957 -2.853) 5.719 4.400 ( 0.000 9.607 -11.603) 15.064 4.449 ( 0.000 -3.865 -6.756) 7.784 4.694 ( 0.000 7.221 1.437) 7.363 4.834 ( 0.000 11.893 -6.864) 13.732 4.963 ( 0.000 2.321 -3.656) 4.330 5.103 ( 0.000 -16.110 8.102) 18.033 5.133 ( 0.000 0.016 4.965) 4.965 5.246 ( 0.000 4.791 4.576) 6.625 5.479 ( 0.000 -0.613 1.930) 2.025 5.615 ( 0.000 10.731 -2.727) 11.072 5.728 ( 0.000 -3.361 4.846) 5.897 5.773 ( 0.000 -4.084 -4.757) 6.270 6.314 ( 0.000 2.559 -5.234) 5.826 6.408 ( 0.000 17.087 -7.288) 18.576 6.638 ( 0.000 0.069 5.902) 5.903 7.150 ( 0.000 6.575 0.738) 6.617 7.286 ( 0.000 3.970 0.898) 4.070 7.491 ( 0.000 -2.197 -2.418) 3.267 7.574 ( 0.000 -7.538 -4.220) 8.638 7.692 ( 0.000 -3.848 -4.859) 6.198 7.729 ( 0.000 -9.262 -7.344) 11.820 7.946 ( 0.000 3.392 5.959) 6.856 8.108 ( 0.000 -2.917 3.073) 4.237 8.239 ( 0.000 5.526 -2.747) 6.171 8.318 ( 0.000 -5.432 -1.649) 5.676 8.406 ( 0.000 11.163 2.953) 11.547 8.653 ( 0.000 8.764 2.910) 9.234 8.782 ( 0.000 -7.530 3.922) 8.491 8.849 ( 0.000 0.578 -0.227) 0.621 8.969 ( 0.000 -0.213 -5.357) 5.362 9.053 ( 0.000 -3.953 -6.446) 7.561 9.168 ( 0.000 -11.459 -8.937) 14.532 9.186 ( 0.000 -14.525 1.671) 14.620 9.358 ( 0.000 2.636 -4.327) 5.067 9.539 ( 0.000 -0.445 -6.913) 6.928 9.625 ( 0.000 -4.664 5.065) 6.885 9.783 ( 0.000 -0.139 -2.001) 2.006 9.817 ( 0.000 -1.276 2.402) 2.720 9.910 ( 0.000 -7.364 -2.390) 7.742 10.162 ( 0.000 -2.244 11.250) 11.471 10.232 ( 0.000 -1.180 -6.320) 6.429 10.516 ( 0.000 1.789 -2.691) 3.231 10.551 ( 0.000 -3.494 -2.779) 4.464 10.960 ( 0.000 8.947 -6.540) 11.083 11.324 ( 0.000 1.757 -7.687) 7.885 11.924 ( 0.000 15.030 -5.498) 16.004 12.396 ( 0.000 -6.073 -1.440) 6.241 12.538 ( 0.000 -6.767 0.083) 6.768 12.706 ( 0.000 -0.787 -6.275) 6.324 12.826 ( 0.000 6.930 7.371) 10.117 13.122 ( 0.000 -3.352 17.538) 17.855 13.161 ( 0.000 -6.501 7.653) 10.042 13.335 ( 0.000 -11.628 5.201) 12.738 14.931 ( 0.000 2.723 1.411) 3.067 14.974 ( 0.000 2.263 2.346) 3.260 15.051 ( 0.000 -1.141 3.014) 3.222 15.095 ( 0.000 -0.980 3.961) 4.080 15.958 ( 0.000 30.908 -4.075) 31.176 17.013 ( 0.000 13.441 -2.765) 13.722 17.244 ( 0.000 4.094 -25.568) 25.894 17.837 ( 0.000 -2.194 -16.634) 16.778 18.111 ( 0.000 -2.868 -10.885) 11.257 18.314 ( 0.000 -0.679 -8.828) 8.854 18.622 ( 0.000 2.119 -14.888) 15.038 18.786 ( 0.000 -0.545 -13.895) 13.906 19.264 ( 0.000 0.277 9.445) 9.449 19.336 ( 0.000 -0.643 11.994) 12.011 19.486 ( 0.000 -4.425 13.829) 14.520 19.611 ( 0.000 -15.486 27.584) 31.633 ======================= Grid point 46 (20/60) ======================= q-point: ( 0.25 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 8.304 21.304 12.646) 26.129 1.571 ( 10.517 22.762 10.971) 27.369 2.231 ( -19.664 13.866 8.207) 25.422 2.298 ( -17.369 13.392 -1.152) 21.963 2.676 ( 0.698 -4.769 0.708) 4.871 2.753 ( 9.450 11.190 1.684) 14.743 2.819 ( -5.539 -5.390 -0.387) 7.738 2.972 ( 16.033 21.346 11.303) 28.991 3.016 ( 6.981 0.278 3.749) 7.928 3.267 ( -1.761 -5.988 -6.584) 9.072 3.335 ( 2.703 -13.433 1.255) 13.759 3.565 ( 1.527 -6.150 3.958) 7.471 3.604 ( -7.143 -4.211 -1.194) 8.377 3.994 ( 2.213 -0.269 -4.874) 5.360 4.011 ( 7.080 8.238 -2.802) 11.218 4.225 ( -15.016 3.597 2.249) 15.604 4.436 ( -1.063 12.645 -6.290) 14.163 4.565 ( -3.658 6.128 -11.445) 13.488 4.799 ( 0.131 8.803 -0.767) 8.837 4.945 ( -4.426 2.551 1.403) 5.298 5.124 ( -0.397 -2.219 3.355) 4.042 5.132 ( -0.062 -5.539 4.350) 7.043 5.305 ( 3.627 -0.924 2.397) 4.445 5.420 ( -3.662 2.540 0.943) 4.555 5.627 ( 2.514 4.838 -7.341) 9.144 5.740 ( 0.220 -2.648 -2.199) 3.449 5.959 ( 12.659 -6.047 1.285) 14.088 6.270 ( -2.817 3.488 -5.302) 6.944 6.462 ( 3.621 13.044 -3.993) 14.114 6.634 ( -1.435 -0.387 4.267) 4.519 7.174 ( 2.168 6.474 0.972) 6.896 7.275 ( -1.222 4.651 1.137) 4.942 7.487 ( 0.292 -2.209 -2.983) 3.723 7.577 ( -0.600 -7.394 -6.021) 9.554 7.662 ( -1.610 -2.098 -3.133) 4.100 7.711 ( -1.434 -11.884 -7.713) 14.240 7.970 ( 2.034 1.488 5.295) 5.865 8.075 ( -2.360 -2.538 3.145) 4.680 8.257 ( 1.936 7.320 -1.321) 7.686 8.358 ( -1.047 6.316 -0.285) 6.409 8.445 ( 6.946 -2.010 1.314) 7.350 8.673 ( 1.596 6.497 1.516) 6.860 8.768 ( -2.614 -9.552 1.794) 10.064 8.804 ( -2.457 5.411 0.647) 5.978 8.986 ( 1.124 -1.760 -5.699) 6.070 9.040 ( -1.145 -3.465 -6.012) 7.033 9.128 ( -1.994 -10.567 -6.044) 12.336 9.163 ( -2.705 -9.387 -2.661) 10.125 9.365 ( 1.518 0.099 0.933) 1.785 9.541 ( -5.593 -2.869 5.634) 8.442 9.603 ( 4.580 -2.583 -7.803) 9.409 9.759 ( -2.080 -1.928 -4.057) 4.950 9.877 ( 3.481 -3.890 -2.480) 5.779 9.951 ( 2.807 -2.730 -1.086) 4.064 10.100 ( -3.588 -4.196 6.897) 8.835 10.179 ( -3.823 -2.750 2.067) 5.143 10.604 ( 6.566 0.836 -0.935) 6.685 10.693 ( 11.392 -0.779 -5.282) 12.581 10.909 ( -4.586 6.710 -5.021) 9.553 11.220 ( -9.026 1.441 -7.829) 12.034 11.979 ( 4.384 12.731 -3.337) 13.872 12.234 ( -8.544 0.466 2.663) 8.962 12.637 ( 3.625 -2.385 -5.204) 6.776 12.696 ( -0.634 1.020 -6.078) 6.196 12.912 ( 6.538 -0.903 7.162) 9.739 13.130 ( -2.818 -6.120 7.763) 10.279 13.162 ( 3.433 -6.249 14.818) 16.444 13.312 ( -2.072 -11.722 5.985) 13.323 14.935 ( 0.388 2.779 1.518) 3.191 14.965 ( -0.719 2.449 2.169) 3.349 15.057 ( 0.603 -1.076 3.038) 3.279 15.089 ( -0.549 -0.955 3.705) 3.865 16.027 ( 6.605 31.287 -4.109) 32.239 16.639 ( -21.688 26.756 -7.605) 35.272 17.417 ( 8.476 -8.028 -12.049) 16.777 17.832 ( -8.761 -12.390 -7.890) 17.103 18.118 ( 10.606 8.207 -21.868) 25.653 18.481 ( 8.023 -1.604 -12.394) 14.851 18.561 ( -4.024 1.490 -15.147) 15.743 18.763 ( -2.408 -1.482 -13.328) 13.625 19.280 ( 1.465 0.265 9.915) 10.027 19.335 ( -0.289 -0.519 11.718) 11.734 19.487 ( 0.431 -4.928 15.683) 16.445 19.579 ( -2.676 -12.183 24.994) 27.934 ======================= Grid point 47 (21/60) ======================= q-point: (-0.50 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -10.864 15.791 11.261) 22.230 1.704 ( 10.864 15.791 11.261) 22.230 1.964 ( -8.401 18.785 4.863) 21.145 1.964 ( 8.401 18.785 4.863) 21.145 2.700 ( -3.490 -10.617 -0.485) 11.187 2.700 ( 3.490 -10.617 -0.485) 11.187 2.967 ( -8.841 3.174 -1.177) 9.467 2.967 ( 8.841 3.174 -1.177) 9.467 3.315 ( -2.438 -0.971 -4.013) 4.795 3.315 ( 2.438 -0.971 -4.013) 4.795 3.392 ( -13.968 4.520 5.825) 15.794 3.392 ( 13.968 4.520 5.825) 15.794 3.707 ( -15.832 1.151 9.042) 18.269 3.707 ( 15.832 1.151 9.042) 18.269 4.129 ( -2.267 3.794 -3.417) 5.586 4.129 ( 2.267 3.794 -3.417) 5.586 4.486 ( -4.677 10.213 -9.793) 14.902 4.486 ( 4.677 10.213 -9.793) 14.902 4.841 ( -4.003 5.682 1.172) 7.049 4.841 ( 4.003 5.682 1.172) 7.049 5.122 ( -0.405 -2.096 2.438) 3.241 5.122 ( 0.405 -2.096 2.438) 3.241 5.357 ( -2.187 0.296 1.416) 2.622 5.357 ( 2.187 0.296 1.416) 2.622 5.704 ( -3.422 -0.487 -5.879) 6.820 5.704 ( 3.422 -0.487 -5.879) 6.820 6.181 ( -6.806 -2.805 -3.006) 7.952 6.181 ( 6.806 -2.805 -3.006) 7.952 6.556 ( -5.074 5.678 1.235) 7.714 6.556 ( 5.074 5.678 1.235) 7.714 7.231 ( -2.744 5.982 1.451) 6.740 7.231 ( 2.744 5.982 1.451) 6.740 7.524 ( -3.040 -3.198 -5.027) 6.689 7.524 ( 3.040 -3.198 -5.027) 6.689 7.673 ( -1.843 -9.049 -5.582) 10.791 7.673 ( 1.843 -9.049 -5.582) 10.791 8.021 ( -2.594 -1.091 3.974) 4.870 8.021 ( 2.594 -1.091 3.974) 4.870 8.310 ( -2.691 8.925 0.404) 9.331 8.310 ( 2.691 8.925 0.404) 9.331 8.619 ( -7.551 -7.303 -0.250) 10.508 8.619 ( 7.551 -7.303 -0.250) 10.508 8.754 ( -2.650 5.409 0.728) 6.067 8.754 ( 2.650 5.409 0.728) 6.067 9.011 ( -1.327 -3.056 -5.723) 6.622 9.011 ( 1.327 -3.056 -5.723) 6.622 9.114 ( -0.965 -7.931 -4.419) 9.130 9.114 ( 0.965 -7.931 -4.419) 9.130 9.431 ( -4.390 -1.849 4.688) 6.683 9.431 ( 4.390 -1.849 4.688) 6.683 9.696 ( -3.800 -3.410 -6.645) 8.380 9.696 ( 3.800 -3.410 -6.645) 8.380 9.948 ( -2.953 -1.694 -4.345) 5.520 9.948 ( 2.953 -1.694 -4.345) 5.520 10.098 ( -3.155 -5.176 7.033) 9.285 10.098 ( 3.155 -5.176 7.033) 9.285 10.761 ( -7.282 3.441 -1.247) 8.150 10.761 ( 7.282 3.441 -1.247) 8.150 10.977 ( -12.722 -0.086 -7.424) 14.730 10.977 ( 12.722 -0.086 -7.424) 14.730 12.086 ( -5.636 7.953 0.765) 9.777 12.086 ( 5.636 7.953 0.765) 9.777 12.680 ( -1.059 1.281 -6.080) 6.303 12.680 ( 1.059 1.281 -6.080) 6.303 13.043 ( -5.249 -4.963 7.513) 10.422 13.043 ( 5.249 -4.963 7.513) 10.422 13.247 ( -3.915 -10.623 9.174) 14.572 13.247 ( 3.915 -10.623 9.174) 14.572 14.948 ( -0.777 2.733 1.808) 3.368 14.948 ( 0.777 2.733 1.808) 3.368 15.073 ( -0.816 -0.968 3.258) 3.496 15.073 ( 0.816 -0.968 3.258) 3.496 16.248 ( -14.376 31.450 -4.887) 34.924 16.248 ( 14.376 31.450 -4.887) 34.924 17.610 ( -10.137 -11.208 -7.876) 17.041 17.610 ( 10.137 -11.208 -7.876) 17.041 18.368 ( -10.538 4.584 -20.909) 23.859 18.368 ( 10.538 4.584 -20.909) 23.859 18.672 ( -6.232 -2.894 -12.175) 13.980 18.672 ( 6.232 -2.894 -12.175) 13.980 19.315 ( -1.497 -0.029 10.771) 10.875 19.315 ( 1.497 -0.029 10.771) 10.875 19.519 ( -2.510 -7.366 20.136) 21.587 19.519 ( 2.510 -7.366 20.136) 21.587 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.00 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 0.000 23.811 6.586) 24.705 1.997 ( 0.000 26.077 3.174) 26.270 2.344 ( 0.000 -20.367 2.456) 20.514 2.481 ( 0.000 -18.375 -2.871) 18.597 2.765 ( 0.000 9.791 -2.508) 10.107 2.855 ( 0.000 9.335 4.223) 10.246 2.914 ( 0.000 0.302 5.404) 5.412 2.956 ( 0.000 5.048 6.562) 8.279 3.094 ( 0.000 -1.676 0.834) 1.872 3.189 ( 0.000 -1.275 -3.996) 4.195 3.256 ( 0.000 -9.287 4.313) 10.240 3.364 ( 0.000 -4.730 1.576) 4.985 3.602 ( 0.000 22.659 4.850) 23.173 4.030 ( 0.000 3.635 -7.414) 8.257 4.103 ( 0.000 5.560 -7.201) 9.097 4.192 ( 0.000 -15.487 -9.121) 17.973 4.491 ( 0.000 2.121 -2.714) 3.444 4.672 ( 0.000 -14.919 11.731) 18.979 4.889 ( 0.000 5.269 3.818) 6.507 4.984 ( 0.000 -2.421 -3.220) 4.029 5.077 ( 0.000 5.347 -7.003) 8.811 5.119 ( 0.000 0.231 4.588) 4.594 5.415 ( 0.000 7.554 9.029) 11.773 5.504 ( 0.000 0.012 8.895) 8.895 5.679 ( 0.000 0.732 3.301) 3.381 5.707 ( 0.000 -1.795 -1.546) 2.369 5.946 ( 0.000 17.347 -6.901) 18.669 6.245 ( 0.000 -9.372 -4.418) 10.360 6.730 ( 0.000 9.285 -3.642) 9.973 6.757 ( 0.000 14.848 -10.514) 18.193 7.104 ( 0.000 -9.017 -2.864) 9.461 7.273 ( 0.000 -19.247 -7.297) 20.583 7.366 ( 0.000 4.149 -0.238) 4.156 7.463 ( 0.000 -5.702 -0.815) 5.760 7.545 ( 0.000 5.440 2.325) 5.916 7.675 ( 0.000 -4.837 -1.321) 5.014 8.091 ( 0.000 2.204 -1.316) 2.567 8.121 ( 0.000 8.729 -1.225) 8.814 8.219 ( 0.000 -0.409 -0.384) 0.561 8.418 ( 0.000 7.468 -2.775) 7.967 8.505 ( 0.000 -12.396 2.155) 12.582 8.643 ( 0.000 11.131 -1.448) 11.225 8.706 ( 0.000 -12.253 -2.560) 12.517 8.873 ( 0.000 -10.505 -6.169) 12.182 8.897 ( 0.000 5.972 4.334) 7.379 8.952 ( 0.000 5.207 -0.378) 5.221 9.039 ( 0.000 -4.331 0.899) 4.423 9.048 ( 0.000 -2.490 -0.658) 2.575 9.421 ( 0.000 3.323 -4.663) 5.726 9.498 ( 0.000 -3.461 -6.096) 7.010 9.584 ( 0.000 2.224 -0.235) 2.237 9.701 ( 0.000 -7.443 -3.249) 8.121 9.793 ( 0.000 1.092 1.197) 1.620 9.830 ( 0.000 -2.184 3.889) 4.460 10.139 ( 0.000 0.231 7.675) 7.679 10.175 ( 0.000 -3.059 0.289) 3.073 10.509 ( 0.000 -0.235 -0.681) 0.720 10.523 ( 0.000 -0.806 -1.402) 1.617 11.148 ( 0.000 8.932 -5.446) 10.462 11.300 ( 0.000 -4.540 -7.139) 8.460 12.260 ( 0.000 16.148 -9.240) 18.605 12.322 ( 0.000 -0.155 -0.471) 0.496 12.390 ( 0.000 -5.933 0.028) 5.934 12.569 ( 0.000 -12.128 -9.971) 15.701 12.988 ( 0.000 6.538 7.113) 9.661 13.060 ( 0.000 -2.182 10.532) 10.756 13.098 ( 0.000 0.584 10.985) 11.000 13.172 ( 0.000 -5.730 6.021) 8.311 14.983 ( 0.000 2.157 2.048) 2.974 15.021 ( 0.000 -0.571 2.865) 2.921 15.024 ( 0.000 1.299 3.255) 3.504 15.066 ( 0.000 -1.740 3.947) 4.314 16.561 ( 0.000 26.244 -5.337) 26.782 17.039 ( 0.000 -18.582 -7.996) 20.229 17.327 ( 0.000 15.939 -4.314) 16.512 17.650 ( 0.000 -13.963 -7.539) 15.868 18.184 ( 0.000 6.027 -20.026) 20.914 18.279 ( 0.000 -2.888 -14.150) 14.442 18.691 ( 0.000 3.806 -15.200) 15.669 18.758 ( 0.000 -2.286 -14.874) 15.049 19.285 ( 0.000 1.977 13.265) 13.412 19.329 ( 0.000 -0.537 13.944) 13.954 19.398 ( 0.000 -5.103 18.839) 19.518 19.401 ( 0.000 -3.181 13.945) 14.303 ======================= Grid point 51 (23/60) ======================= q-point: ( 0.25 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 3.693 22.033 7.135) 23.452 2.074 ( 5.945 23.812 2.932) 24.717 2.333 ( 0.125 -17.988 2.667) 18.185 2.498 ( -2.241 -9.009 -0.260) 9.288 2.543 ( -14.202 6.244 6.366) 16.769 2.625 ( -10.334 14.618 -1.969) 18.010 2.832 ( -9.040 -12.878 1.162) 15.777 2.956 ( -4.649 -13.154 0.298) 13.954 3.142 ( 6.941 9.766 3.596) 12.509 3.219 ( 3.097 2.762 -3.703) 5.562 3.338 ( 1.795 -8.078 -2.296) 8.588 3.413 ( 0.483 -11.575 2.249) 11.802 3.691 ( 10.912 28.447 7.779) 31.446 4.085 ( 3.518 2.645 -6.344) 7.721 4.168 ( 3.060 1.576 -7.393) 8.155 4.184 ( -0.067 -4.954 -4.322) 6.574 4.539 ( 3.320 1.130 -2.995) 4.612 4.640 ( -2.801 0.107 9.197) 9.615 4.814 ( -3.275 -3.567 4.651) 6.714 4.930 ( -5.358 -6.510 2.908) 8.919 5.114 ( 4.065 8.022 -0.776) 9.027 5.187 ( 3.629 1.905 -0.106) 4.099 5.369 ( -3.307 4.503 6.721) 8.740 5.441 ( -4.204 -1.091 5.072) 6.677 5.729 ( 2.862 3.412 -2.028) 4.893 5.809 ( 8.232 -1.586 0.732) 8.415 5.919 ( -1.848 12.125 -5.450) 13.422 6.191 ( -5.054 -9.762 -3.907) 11.666 6.751 ( 1.783 12.022 -3.605) 12.677 6.782 ( 1.586 15.625 -7.848) 17.557 7.116 ( 1.343 -12.238 -4.368) 13.063 7.244 ( -2.740 -18.228 -7.043) 19.732 7.383 ( 1.781 3.408 -0.691) 3.907 7.480 ( 1.773 -5.524 -0.744) 5.849 7.516 ( -2.649 4.407 1.271) 5.296 7.627 ( -3.783 -4.200 -1.276) 5.795 8.097 ( 0.743 5.522 -1.146) 5.689 8.132 ( 0.068 10.810 0.314) 10.815 8.262 ( 4.003 -7.080 -1.964) 8.367 8.422 ( -0.727 -2.666 -3.197) 4.226 8.497 ( 0.565 -1.727 2.029) 2.724 8.619 ( -2.308 11.162 -0.396) 11.405 8.725 ( 1.790 -11.943 -2.640) 12.361 8.854 ( -2.357 -10.561 -5.688) 12.225 8.899 ( 0.702 5.704 2.563) 6.292 8.941 ( -0.621 5.403 0.360) 5.450 9.033 ( -0.285 -3.455 0.129) 3.469 9.044 ( -0.608 -3.333 -0.266) 3.399 9.426 ( 0.899 4.484 -3.579) 5.807 9.524 ( 0.562 -2.203 -3.832) 4.456 9.547 ( -1.251 1.125 -2.815) 3.279 9.666 ( -2.791 -6.841 -4.332) 8.565 9.836 ( 3.796 1.023 1.167) 4.101 9.890 ( 4.399 -3.516 4.232) 7.044 10.057 ( -5.801 0.468 4.359) 7.271 10.105 ( -5.056 -3.588 3.537) 7.137 10.620 ( 8.979 1.568 -0.186) 9.117 10.665 ( 11.137 -2.148 -2.536) 11.623 11.055 ( -8.083 7.343 -3.907) 11.598 11.189 ( -9.646 -4.525 -6.089) 12.272 12.275 ( 1.236 14.065 -5.953) 15.323 12.303 ( -0.261 6.978 -2.570) 7.441 12.473 ( 5.016 -9.738 -2.457) 11.226 12.573 ( 0.081 -11.837 -8.998) 14.869 13.002 ( 1.191 5.735 6.802) 8.977 13.050 ( -0.797 -0.641 10.044) 10.096 13.097 ( 0.092 -1.156 10.804) 10.866 13.153 ( -1.700 -5.534 6.560) 8.750 14.989 ( 0.514 2.252 2.212) 3.198 15.017 ( -0.524 2.344 3.242) 4.035 15.029 ( 0.621 -1.594 2.736) 3.227 15.061 ( -0.525 -1.732 3.687) 4.107 16.631 ( 6.490 26.025 -5.335) 27.347 17.078 ( -1.285 -2.698 -8.732) 9.229 17.162 ( -6.900 3.866 -3.861) 8.802 17.523 ( -10.398 -16.865 -6.515) 20.856 18.290 ( 8.874 7.346 -19.285) 22.464 18.414 ( 9.141 -4.524 -14.483) 17.714 18.635 ( -5.032 4.397 -15.918) 17.264 18.717 ( -3.849 -3.106 -14.808) 15.612 19.301 ( 1.374 1.911 13.378) 13.583 19.334 ( 0.317 0.222 13.639) 13.644 19.395 ( -0.204 -3.849 16.557) 16.999 19.400 ( -0.302 -4.528 16.367) 16.984 ======================= Grid point 52 (24/60) ======================= q-point: (-0.50 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( -9.751 17.493 7.390) 21.347 2.061 ( 9.751 17.493 7.390) 21.347 2.390 ( -6.086 17.620 0.794) 18.658 2.390 ( 6.086 17.620 0.794) 18.658 2.417 ( -4.406 -11.823 2.742) 12.912 2.417 ( 4.406 -11.823 2.742) 12.912 2.824 ( -6.006 -17.527 -3.106) 18.786 2.824 ( 6.006 -17.527 -3.106) 18.786 3.239 ( -2.034 3.738 -0.822) 4.334 3.239 ( 2.034 3.738 -0.822) 4.334 3.374 ( -2.784 -7.330 0.610) 7.865 3.374 ( 2.784 -7.330 0.610) 7.865 3.985 ( -13.047 16.926 2.234) 21.488 3.985 ( 13.047 16.926 2.234) 21.488 4.200 ( -2.045 -1.667 -4.350) 5.088 4.200 ( 2.045 -1.667 -4.350) 5.088 4.595 ( -1.967 6.613 -0.184) 6.902 4.595 ( 1.967 6.613 -0.184) 6.902 4.817 ( -3.703 -10.939 7.217) 13.618 4.817 ( 3.703 -10.939 7.217) 13.618 5.202 ( -3.109 9.852 3.341) 10.858 5.202 ( 3.109 9.852 3.341) 10.858 5.354 ( -3.042 -3.656 1.057) 4.873 5.354 ( 3.042 -3.656 1.057) 4.873 5.813 ( -4.477 10.412 -4.443) 12.173 5.813 ( 4.477 10.412 -4.443) 12.173 6.037 ( -9.005 -9.515 -1.796) 13.223 6.037 ( 9.005 -9.515 -1.796) 13.223 6.789 ( -1.172 15.939 -4.057) 16.489 6.789 ( 1.172 15.939 -4.057) 16.489 7.170 ( -3.575 -16.731 -6.704) 18.376 7.170 ( 3.575 -16.731 -6.704) 18.376 7.443 ( -3.621 3.281 -0.430) 4.906 7.443 ( 3.621 3.281 -0.430) 4.906 7.542 ( -3.795 -4.664 -0.916) 6.083 7.542 ( 3.795 -4.664 -0.916) 6.083 8.118 ( -1.083 9.406 -0.004) 9.468 8.118 ( 1.083 9.406 -0.004) 9.468 8.361 ( -4.448 -11.462 -2.667) 12.580 8.361 ( 4.448 -11.462 -2.667) 12.580 8.551 ( -3.571 9.587 0.771) 10.259 8.551 ( 3.571 9.587 0.771) 10.259 8.783 ( -3.526 -10.407 -3.719) 11.600 8.783 ( 3.526 -10.407 -3.719) 11.600 8.924 ( -1.210 5.116 0.878) 5.330 8.924 ( 1.210 5.116 0.878) 5.330 9.031 ( -0.267 -3.396 -0.465) 3.438 9.031 ( 0.267 -3.396 -0.465) 3.438 9.467 ( -2.876 4.982 -1.435) 5.929 9.467 ( 2.876 4.982 -1.435) 5.929 9.598 ( -3.311 -6.185 -5.997) 9.229 9.598 ( 3.311 -6.185 -5.997) 9.229 9.935 ( -5.174 1.043 1.966) 5.633 9.935 ( 5.174 1.043 1.966) 5.633 9.995 ( -4.978 -4.322 4.920) 8.226 9.995 ( 4.978 -4.322 4.920) 8.226 10.841 ( -10.737 4.524 -1.417) 11.737 10.841 ( 10.737 4.524 -1.417) 11.737 10.936 ( -12.939 -3.823 -4.079) 14.095 10.936 ( 12.939 -3.823 -4.079) 14.095 12.298 ( -0.632 11.833 -3.886) 12.470 12.298 ( 0.632 11.833 -3.886) 12.470 12.554 ( -2.251 -11.434 -6.230) 13.215 12.554 ( 2.251 -11.434 -6.230) 13.215 13.029 ( -1.192 3.212 8.137) 8.828 13.029 ( 1.192 3.212 8.137) 8.828 13.113 ( -1.574 -4.432 8.768) 9.950 13.113 ( 1.574 -4.432 8.768) 9.950 15.003 ( -0.731 2.384 2.676) 3.658 15.003 ( 0.731 2.384 2.676) 3.658 15.046 ( -0.818 -1.685 3.145) 3.660 15.046 ( 0.818 -1.685 3.145) 3.660 16.833 ( -12.207 24.680 -5.623) 28.102 16.833 ( 12.207 24.680 -5.623) 28.102 17.289 ( -10.215 -18.873 -6.274) 22.359 17.289 ( 10.215 -18.873 -6.274) 22.359 18.486 ( -8.466 5.930 -17.629) 20.436 18.486 ( 8.466 5.930 -17.629) 20.436 18.597 ( -7.247 -4.458 -14.704) 16.988 18.597 ( 7.247 -4.458 -14.704) 16.988 19.330 ( -0.908 1.648 13.272) 13.404 19.330 ( 0.908 1.648 13.272) 13.404 19.393 ( -0.116 -4.483 16.673) 17.265 19.393 ( 0.116 -4.483 16.673) 17.265 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 0.000 0.000 28.639) 28.639 1.321 ( 0.000 0.000 29.284) 29.284 2.225 ( 0.000 0.000 7.543) 7.543 2.253 ( 0.000 0.000 11.839) 11.839 2.254 ( 0.000 0.000 4.019) 4.019 2.439 ( 0.000 0.000 27.645) 27.645 2.699 ( 0.000 0.000 -6.708) 6.708 3.050 ( 0.000 0.000 -5.886) 5.886 3.065 ( 0.000 0.000 -11.231) 11.231 3.071 ( 0.000 0.000 1.040) 1.040 3.540 ( 0.000 0.000 -7.283) 7.283 3.622 ( 0.000 0.000 0.369) 0.369 3.682 ( 0.000 0.000 1.919) 1.919 3.807 ( 0.000 0.000 -16.318) 16.318 4.036 ( 0.000 0.000 12.792) 12.792 4.054 ( 0.000 0.000 -13.729) 13.729 4.102 ( 0.000 0.000 2.168) 2.168 4.633 ( 0.000 0.000 19.906) 19.906 4.719 ( 0.000 0.000 -18.584) 18.584 4.836 ( 0.000 0.000 0.109) 0.109 4.904 ( 0.000 0.000 -0.961) 0.961 5.129 ( 0.000 0.000 -9.172) 9.172 5.247 ( 0.000 0.000 -10.540) 10.540 5.417 ( 0.000 0.000 -20.296) 20.296 5.425 ( 0.000 0.000 -0.290) 0.290 5.794 ( 0.000 0.000 -2.781) 2.781 5.815 ( 0.000 0.000 4.262) 4.262 6.105 ( 0.000 0.000 11.290) 11.290 6.212 ( 0.000 0.000 2.312) 2.312 6.839 ( 0.000 0.000 4.728) 4.728 6.933 ( 0.000 0.000 1.829) 1.829 7.254 ( 0.000 0.000 8.743) 8.743 7.375 ( 0.000 0.000 -5.671) 5.671 7.646 ( 0.000 0.000 2.329) 2.329 7.809 ( 0.000 0.000 2.385) 2.385 7.906 ( 0.000 0.000 -2.530) 2.530 7.922 ( 0.000 0.000 -10.098) 10.098 8.052 ( 0.000 0.000 -3.192) 3.192 8.199 ( 0.000 0.000 -2.335) 2.335 8.239 ( 0.000 0.000 -7.200) 7.200 8.512 ( 0.000 0.000 4.182) 4.182 8.587 ( 0.000 0.000 -4.405) 4.405 8.745 ( 0.000 0.000 -6.908) 6.908 8.799 ( 0.000 0.000 0.290) 0.290 8.908 ( 0.000 0.000 -11.169) 11.169 9.039 ( 0.000 0.000 -1.819) 1.819 9.194 ( 0.000 0.000 1.771) 1.771 9.256 ( 0.000 0.000 0.721) 0.721 9.388 ( 0.000 0.000 -10.331) 10.331 9.487 ( 0.000 0.000 -9.074) 9.074 9.593 ( 0.000 0.000 -1.585) 1.585 9.698 ( 0.000 0.000 1.599) 1.599 9.803 ( 0.000 0.000 -1.036) 1.036 10.087 ( 0.000 0.000 -2.330) 2.330 10.257 ( 0.000 0.000 -9.035) 9.035 10.368 ( 0.000 0.000 -1.857) 1.857 10.409 ( 0.000 0.000 12.188) 12.188 10.537 ( 0.000 0.000 14.176) 14.176 10.671 ( 0.000 0.000 1.153) 1.153 11.074 ( 0.000 0.000 -6.794) 6.794 11.847 ( 0.000 0.000 12.206) 12.206 12.340 ( 0.000 0.000 -6.696) 6.696 12.442 ( 0.000 0.000 -9.252) 9.252 12.601 ( 0.000 0.000 -2.051) 2.051 13.091 ( 0.000 0.000 8.959) 8.959 13.424 ( 0.000 0.000 5.865) 5.865 14.017 ( 0.000 0.000 0.692) 0.692 14.431 ( 0.000 0.000 -6.884) 6.884 14.860 ( 0.000 0.000 0.699) 0.699 14.896 ( 0.000 0.000 0.289) 0.289 14.896 ( 0.000 0.000 0.350) 0.350 14.922 ( 0.000 0.000 0.072) 0.072 15.190 ( 0.000 0.000 5.926) 5.926 15.229 ( 0.000 0.000 6.943) 6.943 16.671 ( 0.000 0.000 -1.885) 1.885 17.822 ( 0.000 0.000 -2.723) 2.723 17.953 ( 0.000 0.000 -22.624) 22.624 18.186 ( 0.000 0.000 -6.908) 6.908 18.428 ( 0.000 0.000 -6.244) 6.244 18.528 ( 0.000 0.000 -11.426) 11.426 19.435 ( 0.000 0.000 8.905) 8.905 19.587 ( 0.000 0.000 9.738) 9.738 19.894 ( 0.000 0.000 13.055) 13.055 20.566 ( 0.000 0.000 -2.703) 2.703 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 10.322 0.000 24.671) 26.743 1.440 ( 10.438 0.000 25.119) 27.202 1.984 ( -13.654 0.000 11.202) 17.661 2.065 ( -14.757 0.000 8.471) 17.015 2.473 ( 11.922 0.000 1.382) 12.002 2.632 ( 16.222 0.000 28.307) 32.626 2.795 ( 5.335 0.000 -11.397) 12.584 2.976 ( -8.227 0.000 -7.179) 10.919 2.988 ( -2.605 0.000 -1.124) 2.837 3.174 ( 8.317 0.000 -0.651) 8.342 3.582 ( 3.523 0.000 -11.492) 12.020 3.679 ( 3.421 0.000 1.828) 3.879 3.721 ( 2.308 0.000 0.138) 2.312 3.756 ( -4.037 0.000 -16.597) 17.081 3.982 ( -10.105 0.000 9.090) 13.592 4.036 ( 4.590 0.000 -2.165) 5.075 4.183 ( 5.176 0.000 2.132) 5.597 4.243 ( -23.270 0.000 13.731) 27.019 4.660 ( -3.634 0.000 -16.480) 16.876 4.785 ( -4.698 0.000 -0.551) 4.730 5.001 ( 2.016 0.000 4.918) 5.315 5.150 ( -6.088 0.000 -1.443) 6.256 5.255 ( 4.903 0.000 -12.188) 13.137 5.387 ( -2.648 0.000 -11.427) 11.730 5.455 ( 7.293 0.000 -9.228) 11.762 5.758 ( -3.980 0.000 -1.111) 4.132 5.859 ( 5.628 0.000 -2.847) 6.307 6.146 ( -5.549 0.000 0.833) 5.612 6.360 ( 17.347 0.000 6.490) 18.521 6.850 ( -1.597 0.000 0.735) 1.758 6.999 ( 5.371 0.000 2.280) 5.835 7.226 ( -3.038 0.000 5.583) 6.356 7.392 ( 2.088 0.000 -2.182) 3.020 7.575 ( -5.079 0.000 1.984) 5.453 7.852 ( 2.595 0.000 1.601) 3.049 7.905 ( -0.184 0.000 -1.785) 1.795 7.914 ( 0.594 0.000 -7.468) 7.492 8.091 ( -4.641 0.000 -1.372) 4.840 8.120 ( 3.532 0.000 -7.648) 8.424 8.302 ( -0.454 0.000 -6.673) 6.688 8.534 ( 2.097 0.000 3.562) 4.133 8.573 ( 3.568 0.000 0.682) 3.632 8.682 ( -4.052 0.000 -1.491) 4.317 8.836 ( 1.945 0.000 -5.159) 5.514 8.895 ( -0.993 0.000 -10.334) 10.382 8.967 ( -7.251 0.000 -4.006) 8.284 9.216 ( 0.575 0.000 -3.658) 3.703 9.249 ( 4.724 0.000 1.534) 4.967 9.375 ( -3.405 0.000 -5.857) 6.775 9.514 ( -5.883 0.000 0.103) 5.884 9.706 ( 14.436 0.000 -13.244) 19.591 9.734 ( 2.088 0.000 -0.088) 2.089 9.794 ( -0.794 0.000 -1.100) 1.357 10.043 ( -3.959 0.000 -5.854) 7.067 10.252 ( 1.887 0.000 -4.913) 5.263 10.402 ( 0.516 0.000 -6.764) 6.784 10.433 ( 2.051 0.000 12.531) 12.698 10.522 ( -1.333 0.000 13.923) 13.987 10.742 ( 6.155 0.000 1.456) 6.325 11.027 ( -4.350 0.000 -4.107) 5.983 11.917 ( 6.649 0.000 10.103) 12.095 12.354 ( 1.249 0.000 -7.049) 7.159 12.418 ( -13.659 0.000 2.936) 13.971 12.426 ( -1.392 0.000 -8.854) 8.963 13.188 ( 6.652 0.000 7.478) 10.008 13.398 ( -2.427 0.000 6.484) 6.923 14.031 ( 1.417 0.000 0.381) 1.468 14.261 ( -10.614 0.000 -1.736) 10.754 14.864 ( 0.321 0.000 0.673) 0.745 14.887 ( -0.593 0.000 0.370) 0.699 14.904 ( 0.524 0.000 0.285) 0.596 14.922 ( -0.103 0.000 0.043) 0.112 15.203 ( 2.533 0.000 6.583) 7.053 15.305 ( 1.832 0.000 7.810) 8.022 16.925 ( 20.161 0.000 -13.782) 24.421 17.738 ( -13.848 0.000 -17.617) 22.409 17.895 ( 4.241 0.000 -6.397) 7.675 18.179 ( -4.317 0.000 -9.558) 10.488 18.458 ( 3.776 0.000 -7.400) 8.308 18.549 ( 0.770 0.000 -11.160) 11.187 19.464 ( 2.545 0.000 9.222) 9.567 19.575 ( -1.300 0.000 9.710) 9.797 19.943 ( 4.972 0.000 12.990) 13.910 20.397 ( -13.197 0.000 4.190) 13.846 ======================= Grid point 72 (27/60) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -14.952 0.000 17.389) 22.933 1.671 ( 14.952 0.000 17.389) 22.933 1.728 ( -15.665 0.000 16.660) 22.868 1.728 ( 15.665 0.000 16.660) 22.868 2.743 ( -12.709 0.000 -2.099) 12.881 2.743 ( 12.709 0.000 -2.099) 12.881 2.824 ( -3.783 0.000 -6.666) 7.665 2.824 ( 3.783 0.000 -6.666) 7.665 3.195 ( -14.313 0.000 11.149) 18.143 3.195 ( 14.313 0.000 11.149) 18.143 3.667 ( -4.153 0.000 -16.174) 16.699 3.667 ( 4.153 0.000 -16.174) 16.699 3.686 ( -1.014 0.000 5.397) 5.491 3.686 ( 1.014 0.000 5.397) 5.491 3.908 ( -7.047 0.000 9.152) 11.551 3.908 ( 7.047 0.000 9.152) 11.551 4.173 ( -5.901 0.000 -0.794) 5.954 4.173 ( 5.901 0.000 -0.794) 5.954 4.668 ( -4.712 0.000 -6.370) 7.924 4.668 ( 4.712 0.000 -6.370) 7.924 5.045 ( -3.158 0.000 3.255) 4.535 5.045 ( 3.158 0.000 3.255) 4.535 5.324 ( -2.906 0.000 -13.691) 13.996 5.324 ( 2.906 0.000 -13.691) 13.996 5.640 ( -7.532 0.000 -4.866) 8.967 5.640 ( 7.532 0.000 -4.866) 8.967 6.004 ( -7.283 0.000 -1.648) 7.467 6.004 ( 7.283 0.000 -1.648) 7.467 6.697 ( -12.653 0.000 1.014) 12.694 6.697 ( 12.653 0.000 1.014) 12.694 7.126 ( -5.905 0.000 3.054) 6.647 7.126 ( 5.905 0.000 3.054) 6.647 7.467 ( -4.678 0.000 0.909) 4.765 7.467 ( 4.678 0.000 0.909) 4.765 7.893 ( -1.177 0.000 -0.074) 1.179 7.893 ( 1.177 0.000 -0.074) 1.179 7.974 ( -4.781 0.000 -5.758) 7.484 7.974 ( 4.781 0.000 -5.758) 7.484 8.224 ( -4.967 0.000 -4.406) 6.639 8.224 ( 4.967 0.000 -4.406) 6.639 8.597 ( -3.662 0.000 1.724) 4.047 8.597 ( 3.662 0.000 1.724) 4.047 8.757 ( -11.083 0.000 -2.068) 11.275 8.757 ( 11.083 0.000 -2.068) 11.275 8.870 ( -1.332 0.000 -8.364) 8.469 8.870 ( 1.332 0.000 -8.364) 8.469 9.282 ( -4.564 0.000 -5.740) 7.333 9.282 ( 4.564 0.000 -5.740) 7.333 9.375 ( -6.706 0.000 1.062) 6.789 9.375 ( 6.706 0.000 1.062) 6.789 9.771 ( -1.399 0.000 -0.961) 1.698 9.771 ( 1.399 0.000 -0.961) 1.698 9.933 ( -6.859 0.000 -9.321) 11.572 9.933 ( 6.859 0.000 -9.321) 11.572 10.345 ( -5.214 0.000 -8.311) 9.811 10.345 ( 5.214 0.000 -8.311) 9.811 10.482 ( -2.312 0.000 13.269) 13.468 10.482 ( 2.312 0.000 13.269) 13.468 10.897 ( -7.415 0.000 0.005) 7.415 10.897 ( 7.415 0.000 0.005) 7.415 12.125 ( -12.530 0.000 7.111) 14.407 12.125 ( 12.530 0.000 7.111) 14.407 12.389 ( -1.861 0.000 -7.929) 8.145 12.389 ( 1.861 0.000 -7.929) 8.145 13.318 ( -5.124 0.000 7.227) 8.859 13.318 ( 5.124 0.000 7.227) 8.859 14.093 ( -4.945 0.000 -0.053) 4.945 14.093 ( 4.945 0.000 -0.053) 4.945 14.874 ( -0.601 0.000 0.555) 0.818 14.874 ( 0.601 0.000 0.555) 0.818 14.915 ( -0.470 0.000 0.111) 0.483 14.915 ( 0.470 0.000 0.111) 0.483 15.275 ( -3.471 0.000 8.338) 9.031 15.275 ( 3.471 0.000 8.338) 9.031 17.372 ( -19.833 0.000 -20.610) 28.603 17.372 ( 19.833 0.000 -20.610) 28.603 18.035 ( -7.756 0.000 -7.111) 10.523 18.035 ( 7.756 0.000 -7.111) 10.523 18.534 ( -2.359 0.000 -10.075) 10.348 18.534 ( 2.359 0.000 -10.075) 10.348 19.528 ( -2.994 0.000 9.626) 10.081 19.528 ( 2.994 0.000 9.626) 10.081 20.118 ( -11.399 0.000 11.142) 15.940 20.118 ( 11.399 0.000 11.142) 15.940 ======================= Grid point 75 (28/60) ======================= q-point: ( 0.00 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 0.000 9.447 25.621) 27.307 1.473 ( 0.000 14.219 24.358) 28.204 2.292 ( 0.000 7.015 3.273) 7.741 2.355 ( 0.000 10.033 5.924) 11.651 2.434 ( 0.000 14.747 5.744) 15.826 2.611 ( 0.000 13.950 23.462) 27.296 2.703 ( 0.000 1.130 -6.060) 6.164 2.972 ( 0.000 -5.283 -3.727) 6.465 3.021 ( 0.000 -3.153 5.900) 6.690 3.146 ( 0.000 4.440 -11.039) 11.898 3.605 ( 0.000 0.753 -0.540) 0.927 3.640 ( 0.000 -2.037 -0.061) 2.038 3.776 ( 0.000 16.487 -3.051) 16.767 3.865 ( 0.000 -11.030 8.155) 13.717 3.928 ( 0.000 -8.325 -16.915) 18.852 4.003 ( 0.000 12.448 -11.055) 16.649 4.035 ( 0.000 -5.625 9.353) 10.914 4.628 ( 0.000 -5.933 -14.597) 15.756 4.712 ( 0.000 5.651 14.234) 15.315 4.862 ( 0.000 2.687 -4.971) 5.651 4.963 ( 0.000 4.582 -0.344) 4.595 5.187 ( 0.000 3.915 -5.822) 7.016 5.242 ( 0.000 -0.487 -8.179) 8.193 5.411 ( 0.000 -0.691 -18.285) 18.298 5.475 ( 0.000 4.387 0.711) 4.444 5.779 ( 0.000 -2.837 4.497) 5.317 5.896 ( 0.000 6.928 -3.673) 7.841 6.058 ( 0.000 -1.922 8.248) 8.469 6.237 ( 0.000 1.734 1.258) 2.142 6.803 ( 0.000 -3.224 3.827) 5.004 7.005 ( 0.000 5.604 -0.109) 5.605 7.295 ( 0.000 3.552 8.110) 8.854 7.396 ( 0.000 1.427 -6.160) 6.323 7.652 ( 0.000 0.212 1.093) 1.113 7.680 ( 0.000 -9.911 -0.726) 9.937 7.768 ( 0.000 -8.665 -7.633) 11.548 8.023 ( 0.000 5.260 -4.813) 7.130 8.033 ( 0.000 -1.704 -2.714) 3.205 8.199 ( 0.000 -3.460 -6.138) 7.046 8.265 ( 0.000 4.858 -1.670) 5.137 8.454 ( 0.000 -6.380 1.321) 6.515 8.584 ( 0.000 5.453 4.380) 6.994 8.797 ( 0.000 3.385 -5.728) 6.653 8.807 ( 0.000 0.921 0.141) 0.931 8.901 ( 0.000 -0.927 -10.607) 10.647 9.004 ( 0.000 -3.750 -0.033) 3.750 9.228 ( 0.000 -4.586 -4.741) 6.596 9.290 ( 0.000 -9.002 -2.842) 9.439 9.339 ( 0.000 2.548 -2.754) 3.752 9.347 ( 0.000 2.166 -7.812) 8.107 9.702 ( 0.000 5.100 -0.924) 5.183 9.745 ( 0.000 0.848 -5.659) 5.722 9.792 ( 0.000 -2.492 -0.192) 2.499 9.982 ( 0.000 -6.541 2.213) 6.906 10.319 ( 0.000 0.684 2.939) 3.018 10.374 ( 0.000 1.493 -4.182) 4.440 10.425 ( 0.000 6.050 -4.776) 7.708 10.492 ( 0.000 -3.858 12.729) 13.301 10.642 ( 0.000 -2.070 0.463) 2.121 11.119 ( 0.000 3.406 -5.517) 6.484 11.864 ( 0.000 1.984 10.502) 10.688 12.422 ( 0.000 -2.563 -7.511) 7.936 12.430 ( 0.000 6.850 -5.640) 8.873 12.598 ( 0.000 0.189 -3.123) 3.129 13.046 ( 0.000 -3.953 9.380) 10.179 13.400 ( 0.000 -2.315 6.141) 6.563 13.750 ( 0.000 -18.130 2.465) 18.297 13.774 ( 0.000 -27.542 10.249) 29.387 14.901 ( 0.000 3.036 1.565) 3.416 14.956 ( 0.000 3.258 1.209) 3.475 15.160 ( 0.000 -0.492 5.215) 5.239 15.210 ( 0.000 6.379 4.025) 7.542 15.263 ( 0.000 20.102 0.153) 20.103 15.829 ( 0.000 48.011 -23.726) 53.554 16.739 ( 0.000 6.371 -2.727) 6.930 17.780 ( 0.000 -5.245 -4.027) 6.613 17.928 ( 0.000 -1.280 -20.066) 20.106 18.170 ( 0.000 -1.669 -7.613) 7.794 18.392 ( 0.000 -2.900 -6.824) 7.415 18.524 ( 0.000 -0.441 -11.724) 11.733 19.444 ( 0.000 0.965 9.334) 9.384 19.581 ( 0.000 -0.460 9.923) 9.934 19.857 ( 0.000 -3.302 12.909) 13.325 20.367 ( 0.000 -16.130 4.721) 16.807 ======================= Grid point 76 (29/60) ======================= q-point: ( 0.25 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 9.188 8.776 23.974) 27.133 1.580 ( 9.269 12.585 20.715) 25.950 2.109 ( -13.398 5.533 4.557) 15.194 2.158 ( -14.572 13.175 11.951) 22.995 2.537 ( 9.611 9.445 7.057) 15.211 2.744 ( 2.260 -1.199 -5.415) 5.989 2.814 ( 7.064 5.398 1.369) 8.995 2.942 ( 1.722 1.728 4.215) 4.870 3.073 ( -4.042 5.268 -3.369) 7.446 3.148 ( 10.208 -1.084 3.639) 10.891 3.585 ( -1.698 -7.969 -0.502) 8.163 3.653 ( 0.095 -2.269 -3.332) 4.032 3.813 ( 3.232 13.109 -5.787) 14.689 3.847 ( 0.773 4.808 -12.480) 13.396 3.942 ( -5.376 -2.924 13.575) 14.891 4.032 ( 2.359 2.329 1.606) 3.684 4.074 ( 5.596 -3.121 -7.121) 9.579 4.354 ( -20.865 6.753 12.076) 25.036 4.619 ( -0.487 -1.181 -10.853) 10.928 4.803 ( -5.595 2.465 -5.288) 8.083 5.061 ( 1.421 4.361 4.753) 6.605 5.191 ( -4.114 1.617 -3.452) 5.608 5.290 ( 5.615 2.541 -10.218) 11.933 5.410 ( -1.300 0.867 -13.662) 13.751 5.420 ( 2.138 -0.296 -0.508) 2.217 5.710 ( -4.408 -3.482 -0.805) 5.675 5.963 ( 4.639 7.905 -5.319) 10.597 6.150 ( -1.100 -0.514 2.604) 2.874 6.332 ( 13.490 -1.280 3.562) 14.011 6.790 ( -2.878 -5.025 1.356) 5.948 7.058 ( 4.491 4.633 0.504) 6.472 7.263 ( -3.161 3.126 4.569) 6.375 7.413 ( 1.894 1.436 -2.427) 3.397 7.577 ( -4.657 -0.807 0.769) 4.789 7.709 ( 1.116 -8.779 -2.264) 9.134 7.764 ( -0.588 -8.633 -5.626) 10.321 8.037 ( 1.653 5.675 -3.388) 6.813 8.076 ( 2.543 -3.114 -4.951) 6.378 8.173 ( -1.395 3.049 -2.437) 4.145 8.249 ( -2.504 -2.217 -4.026) 5.234 8.520 ( 6.887 -2.827 0.679) 7.475 8.601 ( 1.630 5.207 3.982) 6.754 8.731 ( -3.667 3.437 -0.522) 5.053 8.843 ( 1.032 0.760 -5.175) 5.332 8.889 ( -1.271 -1.171 -9.772) 9.923 8.932 ( -5.798 -2.760 -2.118) 6.762 9.168 ( -1.564 -2.696 -2.448) 3.963 9.247 ( -2.862 -7.908 -2.153) 8.682 9.387 ( 3.419 5.145 -1.610) 6.384 9.492 ( 6.853 -5.036 -8.626) 12.113 9.616 ( -3.740 2.566 -0.950) 4.634 9.737 ( -2.270 -4.056 -4.070) 6.178 9.856 ( 3.908 -0.360 -2.770) 4.804 9.962 ( -1.686 -5.156 1.103) 5.535 10.345 ( 1.379 7.508 -9.570) 12.241 10.381 ( 3.116 -3.211 9.827) 10.798 10.437 ( -1.737 -0.552 0.440) 1.875 10.488 ( 1.071 1.474 1.778) 2.546 10.729 ( 6.883 -1.281 2.097) 7.308 11.057 ( -5.594 2.211 -3.442) 6.930 11.933 ( 6.340 1.791 8.837) 11.023 12.336 ( -8.295 -3.724 -0.322) 9.098 12.443 ( 0.565 6.377 -6.550) 9.159 12.511 ( -4.116 4.457 -5.083) 7.915 13.148 ( 7.080 -3.765 7.438) 10.937 13.373 ( -2.590 -2.489 6.630) 7.541 13.749 ( -0.017 -18.813 2.895) 19.034 13.765 ( -0.662 -24.793 7.763) 25.988 14.905 ( 0.364 3.115 1.531) 3.490 14.942 ( -1.068 3.328 1.258) 3.714 15.138 ( -0.733 4.654 2.630) 5.396 15.189 ( -2.532 2.304 4.709) 5.822 15.329 ( 6.201 23.231 0.023) 24.045 15.697 ( -9.435 37.112 -8.665) 39.260 16.990 ( 18.681 5.673 -15.365) 24.845 17.733 ( -13.880 -2.095 -18.987) 23.612 17.850 ( 5.984 -2.803 -4.123) 7.789 18.173 ( -4.296 -0.326 -10.420) 11.275 18.418 ( 3.921 -3.621 -7.601) 9.288 18.534 ( 0.043 -1.383 -11.469) 11.552 19.472 ( 2.365 0.789 9.584) 9.903 19.572 ( -1.091 -0.257 9.917) 9.980 19.897 ( 4.069 -4.055 12.999) 14.212 20.249 ( -9.529 -12.362 8.214) 17.638 ======================= Grid point 77 (30/60) ======================= q-point: (-0.50 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -10.446 6.174 16.782) 20.709 1.779 ( 10.446 6.174 16.782) 20.709 1.850 ( -9.285 12.987 14.681) 21.689 1.850 ( 9.285 12.987 14.681) 21.689 2.755 ( -7.370 -0.029 -2.203) 7.692 2.755 ( 7.370 -0.029 -2.203) 7.692 2.821 ( -7.557 1.309 -6.757) 10.221 2.821 ( 7.557 1.309 -6.757) 10.221 3.275 ( -6.466 4.655 5.442) 9.648 3.275 ( 6.466 4.655 5.442) 9.648 3.570 ( -4.631 -6.503 1.717) 8.167 3.570 ( 4.631 -6.503 1.717) 8.167 3.856 ( -0.281 12.245 -10.341) 16.030 3.856 ( 0.281 12.245 -10.341) 16.030 3.938 ( -8.033 3.303 13.188) 15.791 3.938 ( 8.033 3.303 13.188) 15.791 4.139 ( -1.925 -0.478 -0.817) 2.145 4.139 ( 1.925 -0.478 -0.817) 2.145 4.668 ( -5.407 1.172 -6.767) 8.741 4.668 ( 5.407 1.172 -6.767) 8.741 5.102 ( -3.261 4.097 2.739) 5.910 5.102 ( 3.261 4.097 2.739) 5.910 5.347 ( -2.459 2.001 -10.145) 10.629 5.347 ( 2.459 2.001 -10.145) 10.629 5.585 ( -7.660 -3.978 -4.864) 9.908 5.585 ( 7.660 -3.978 -4.864) 9.908 6.069 ( -4.971 5.075 -2.663) 7.587 6.069 ( 4.971 5.075 -2.663) 7.587 6.631 ( -11.930 -5.311 1.291) 13.122 6.631 ( 11.930 -5.311 1.291) 13.122 7.169 ( -5.303 3.444 1.750) 6.561 7.169 ( 5.303 3.444 1.750) 6.561 7.479 ( -4.133 0.521 0.257) 4.174 7.479 ( 4.133 0.521 0.257) 4.174 7.738 ( -1.583 -9.052 -3.917) 9.990 7.738 ( 1.583 -9.052 -3.917) 9.990 8.081 ( -1.977 3.295 -4.623) 6.011 8.081 ( 1.977 3.295 -4.623) 6.011 8.187 ( -2.619 -1.067 -1.917) 3.416 8.187 ( 2.619 -1.067 -1.917) 3.416 8.648 ( -2.530 3.965 1.633) 4.979 8.648 ( 2.530 3.965 1.633) 4.979 8.727 ( -9.449 -2.481 -1.978) 9.967 8.727 ( 9.449 -2.481 -1.978) 9.967 8.877 ( -0.955 0.420 -7.575) 7.646 8.877 ( 0.955 0.420 -7.575) 7.646 9.185 ( -2.516 -5.825 -1.694) 6.567 9.185 ( 2.516 -5.825 -1.694) 6.567 9.474 ( -4.508 4.785 -1.546) 6.753 9.474 ( 4.508 4.785 -1.546) 6.753 9.664 ( -4.525 -6.741 -5.494) 9.803 9.664 ( 4.525 -6.741 -5.494) 9.803 9.920 ( -2.284 -3.011 -1.179) 3.959 9.920 ( 2.284 -3.011 -1.179) 3.959 10.387 ( -2.425 -0.260 -0.682) 2.532 10.387 ( 2.425 -0.260 -0.682) 2.532 10.468 ( -3.363 3.103 0.332) 4.588 10.468 ( 3.363 3.103 0.332) 4.588 10.900 ( -8.447 0.031 0.305) 8.452 10.900 ( 8.447 0.031 0.305) 8.452 12.118 ( -10.447 -0.236 6.183) 12.142 12.118 ( 10.447 -0.236 6.183) 12.142 12.461 ( -1.297 5.686 -7.213) 9.276 12.461 ( 1.297 5.686 -7.213) 9.276 13.287 ( -5.468 -3.025 7.081) 9.444 13.287 ( 5.468 -3.025 7.081) 9.444 13.753 ( -0.404 -20.853 4.369) 21.310 13.753 ( 0.404 -20.853 4.369) 21.310 14.919 ( -0.962 3.271 1.404) 3.687 14.919 ( 0.962 3.271 1.404) 3.687 15.144 ( -1.292 5.130 2.429) 5.821 15.144 ( 1.292 5.130 2.429) 5.821 15.495 ( -8.992 26.413 0.256) 27.902 15.495 ( 8.992 26.413 0.256) 27.902 17.392 ( -17.830 1.061 -20.183) 26.951 17.392 ( 17.830 1.061 -20.183) 26.951 18.017 ( -8.731 -1.178 -7.545) 11.600 18.017 ( 8.731 -1.178 -7.545) 11.600 18.504 ( -3.005 -2.756 -10.365) 11.139 18.504 ( 3.005 -2.756 -10.365) 11.139 19.530 ( -2.690 0.282 9.885) 10.248 19.530 ( 2.690 0.282 9.885) 10.248 20.038 ( -8.971 -6.915 12.045) 16.534 20.038 ( 8.971 -6.915 12.045) 16.534 ======================= Grid point 80 (31/60) ======================= q-point: ( 0.00 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 0.000 16.590 18.706) 25.003 1.773 ( 0.000 14.926 17.228) 22.795 2.435 ( 0.000 8.368 -4.714) 9.604 2.654 ( 0.000 6.996 3.663) 7.897 2.658 ( 0.000 -2.632 -0.568) 2.693 2.764 ( 0.000 2.079 4.779) 5.211 2.776 ( 0.000 7.534 -5.008) 9.047 2.943 ( 0.000 8.549 8.386) 11.975 3.145 ( 0.000 16.807 11.942) 20.618 3.155 ( 0.000 -4.783 -7.910) 9.244 3.512 ( 0.000 -14.807 8.955) 17.305 3.542 ( 0.000 -6.943 -1.753) 7.161 3.712 ( 0.000 -9.343 -1.893) 9.533 3.717 ( 0.000 4.449 -2.935) 5.330 3.964 ( 0.000 0.915 9.303) 9.348 4.178 ( 0.000 -2.770 -14.197) 14.465 4.214 ( 0.000 18.863 -1.247) 18.904 4.642 ( 0.000 9.373 -10.777) 14.283 4.840 ( 0.000 7.813 7.238) 10.651 4.917 ( 0.000 0.902 -1.365) 1.636 5.125 ( 0.000 11.913 -6.198) 13.429 5.207 ( 0.000 -5.073 1.627) 5.328 5.269 ( 0.000 5.206 -2.449) 5.753 5.427 ( 0.000 4.831 -10.414) 11.480 5.572 ( 0.000 4.708 -2.318) 5.248 5.725 ( 0.000 -1.796 4.541) 4.883 5.869 ( 0.000 -5.763 7.995) 9.855 6.227 ( 0.000 14.090 -7.955) 16.181 6.256 ( 0.000 -0.560 -1.094) 1.229 6.713 ( 0.000 -5.214 0.831) 5.280 7.097 ( 0.000 0.751 -4.697) 4.756 7.339 ( 0.000 -1.307 2.646) 2.951 7.368 ( 0.000 -7.438 -8.931) 11.623 7.531 ( 0.000 -0.261 1.165) 1.194 7.550 ( 0.000 -8.319 -6.376) 10.481 7.659 ( 0.000 -0.903 -0.869) 1.253 8.022 ( 0.000 1.292 -0.122) 1.298 8.099 ( 0.000 -3.264 -4.378) 5.461 8.166 ( 0.000 6.357 -4.010) 7.517 8.254 ( 0.000 -5.444 -4.492) 7.058 8.455 ( 0.000 5.856 1.569) 6.063 8.709 ( 0.000 3.896 0.330) 3.910 8.787 ( 0.000 -10.699 -8.743) 13.817 8.850 ( 0.000 0.615 0.026) 0.615 8.880 ( 0.000 4.763 -1.380) 4.959 8.898 ( 0.000 -4.476 -1.701) 4.788 9.058 ( 0.000 -3.684 -2.007) 4.195 9.185 ( 0.000 -11.000 -1.566) 11.111 9.273 ( 0.000 2.213 -3.068) 3.783 9.428 ( 0.000 -0.400 -3.281) 3.305 9.695 ( 0.000 -5.422 2.682) 6.050 9.698 ( 0.000 -2.637 -8.953) 9.333 9.791 ( 0.000 3.438 1.642) 3.810 9.949 ( 0.000 2.023 5.517) 5.877 10.241 ( 0.000 -4.996 5.839) 7.685 10.391 ( 0.000 -4.631 7.892) 9.150 10.433 ( 0.000 2.594 -2.811) 3.825 10.536 ( 0.000 -1.247 0.183) 1.260 10.724 ( 0.000 12.150 -13.100) 17.867 11.175 ( 0.000 1.136 -5.565) 5.680 11.950 ( 0.000 6.610 5.512) 8.606 12.341 ( 0.000 -4.137 -4.032) 5.777 12.512 ( 0.000 -1.491 -2.016) 2.508 12.583 ( 0.000 -3.248 -4.856) 5.843 12.997 ( 0.000 2.052 8.069) 8.326 13.321 ( 0.000 -5.028 7.141) 8.734 13.417 ( 0.000 -8.995 9.943) 13.408 13.435 ( 0.000 -10.232 3.382) 10.777 14.976 ( 0.000 3.673 2.793) 4.614 15.039 ( 0.000 4.250 3.606) 5.574 15.138 ( 0.000 -1.508 5.119) 5.337 15.208 ( 0.000 -0.996 6.592) 6.667 15.852 ( 0.000 28.799 -5.591) 29.336 16.621 ( 0.000 25.086 -28.200) 37.743 16.929 ( 0.000 11.325 -5.050) 12.400 17.600 ( 0.000 -10.415 -9.345) 13.993 17.899 ( 0.000 -2.163 -11.405) 11.608 18.111 ( 0.000 -4.051 -9.559) 10.382 18.347 ( 0.000 -0.348 -9.932) 9.938 18.506 ( 0.000 -1.471 -12.519) 12.605 19.480 ( 0.000 2.639 10.563) 10.888 19.575 ( 0.000 0.117 10.434) 10.435 19.768 ( 0.000 -4.818 12.490) 13.387 20.014 ( 0.000 -15.733 12.197) 19.907 ======================= Grid point 81 (32/60) ======================= q-point: ( 0.25 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 6.832 14.806 17.108) 23.634 1.851 ( 6.972 13.527 15.542) 21.752 2.281 ( -11.153 11.069 0.128) 15.714 2.440 ( -14.403 10.891 9.918) 20.602 2.659 ( -2.560 -5.340 -2.581) 6.459 2.710 ( -0.212 -4.541 -4.317) 6.269 2.868 ( -0.629 9.114 3.998) 9.972 3.022 ( 8.012 3.599 2.224) 9.060 3.099 ( -3.403 -3.664 -7.885) 9.337 3.288 ( 7.193 7.827 5.101) 11.791 3.361 ( -2.869 -8.153 3.289) 9.247 3.555 ( -0.325 -5.334 -0.346) 5.355 3.779 ( 5.174 -6.877 8.116) 11.829 3.885 ( 6.220 -2.169 -4.408) 7.927 3.992 ( 4.418 5.474 5.962) 9.221 4.124 ( -1.555 4.136 -5.717) 7.226 4.297 ( 3.894 13.413 -5.002) 14.835 4.542 ( -11.601 12.357 4.281) 17.482 4.733 ( 0.309 12.224 -4.022) 12.873 4.933 ( -4.946 9.192 -3.134) 10.898 5.128 ( 0.511 2.341 -1.855) 3.031 5.187 ( -1.627 -1.924 -0.032) 2.520 5.326 ( 4.677 2.176 -2.347) 5.667 5.417 ( 1.145 3.764 -8.143) 9.043 5.506 ( -4.778 4.988 0.365) 6.917 5.649 ( -4.463 -1.473 -1.909) 5.072 6.024 ( 8.445 -4.958 3.600) 10.434 6.186 ( -1.363 4.514 -3.455) 5.846 6.367 ( 7.489 5.832 -3.820) 10.232 6.675 ( -3.851 -5.000 -0.236) 6.315 7.129 ( 2.975 -0.404 -4.488) 5.400 7.308 ( -3.210 -1.798 -2.322) 4.351 7.377 ( 1.443 -6.361 -4.033) 7.669 7.505 ( -2.612 -2.469 -0.860) 3.695 7.562 ( 1.143 -5.688 -3.855) 6.965 7.633 ( -1.848 -1.794 -0.555) 2.635 8.030 ( 0.688 -0.115 -0.770) 1.039 8.080 ( -1.414 -2.920 -3.194) 4.553 8.201 ( 2.854 5.969 -3.947) 7.704 8.280 ( 1.021 -0.445 -5.959) 6.062 8.486 ( 3.810 1.029 1.160) 4.114 8.710 ( -0.157 1.759 0.491) 1.833 8.762 ( -2.812 -7.580 -5.446) 9.748 8.814 ( -3.132 1.294 0.059) 3.389 8.865 ( -0.055 -0.611 -5.205) 5.241 8.897 ( -0.436 0.772 -2.211) 2.382 9.054 ( -0.085 -4.129 -1.214) 4.304 9.124 ( -3.578 -5.888 -1.183) 6.991 9.356 ( 5.517 -2.561 -2.875) 6.728 9.471 ( 3.723 -1.517 -2.763) 4.878 9.594 ( -5.310 -3.371 -3.176) 7.046 9.691 ( -5.100 -2.436 0.687) 5.694 9.812 ( 4.006 1.483 -1.067) 4.403 9.952 ( -0.851 3.112 2.875) 4.321 10.252 ( 0.649 -7.305 8.456) 11.193 10.335 ( -3.459 -5.761 8.001) 10.448 10.501 ( 5.681 5.325 -6.814) 10.347 10.630 ( 5.892 3.402 -5.625) 8.827 10.734 ( 1.559 5.700 -5.755) 8.249 11.090 ( -7.459 0.402 -4.182) 8.561 12.008 ( 5.101 5.812 4.743) 9.071 12.272 ( -5.367 -1.650 0.652) 5.653 12.528 ( 1.014 -0.644 -5.218) 5.354 12.572 ( -0.911 -0.505 -5.380) 5.480 13.069 ( 5.738 -1.265 7.434) 9.476 13.290 ( -2.954 -5.003 7.177) 9.234 13.419 ( 0.153 -9.331 8.855) 12.865 13.430 ( -0.341 -10.204 4.182) 11.033 14.982 ( 0.584 3.834 2.859) 4.818 15.026 ( -1.066 4.251 3.431) 5.565 15.144 ( 0.645 -1.189 5.024) 5.203 15.194 ( -1.218 -0.797 6.025) 6.199 15.921 ( 6.430 28.931 -5.540) 30.151 16.408 ( -14.215 28.443 -13.648) 34.602 17.097 ( 11.176 1.848 -15.397) 19.115 17.582 ( -6.814 -10.956 -14.952) 19.749 17.850 ( 3.789 2.467 -7.020) 8.350 18.182 ( -1.323 0.983 -13.046) 13.150 18.325 ( 2.010 -4.376 -8.837) 10.064 18.492 ( -1.689 -2.702 -12.306) 12.712 19.502 ( 1.861 2.313 10.622) 11.029 19.572 ( -0.539 0.460 10.495) 10.519 19.790 ( 2.286 -5.646 12.780) 14.158 19.966 ( -4.059 -13.128 12.618) 18.655 ======================= Grid point 82 (33/60) ======================= q-point: (-0.50 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( -6.631 11.159 10.866) 16.928 1.962 ( 6.631 11.159 10.866) 16.928 2.137 ( -8.365 13.637 12.421) 20.254 2.137 ( 8.365 13.637 12.421) 20.254 2.661 ( -2.789 -7.224 -4.083) 8.755 2.661 ( 2.789 -7.224 -4.083) 8.755 2.934 ( -6.674 4.212 -1.717) 8.076 2.934 ( 6.674 4.212 -1.717) 8.076 3.223 ( -6.309 -7.368 -2.298) 9.968 3.223 ( 6.309 -7.368 -2.298) 9.968 3.504 ( -6.352 -0.367 2.220) 6.739 3.504 ( 6.352 -0.367 2.220) 6.739 3.901 ( -5.520 -3.062 2.285) 6.713 3.901 ( 5.520 -3.062 2.285) 6.713 4.086 ( -3.040 6.795 3.684) 8.306 4.086 ( 3.040 6.795 3.684) 8.306 4.358 ( -3.379 16.461 1.755) 16.896 4.358 ( 3.379 16.461 1.755) 16.896 4.799 ( -5.426 12.719 -5.530) 14.893 4.799 ( 5.426 12.719 -5.530) 14.893 5.149 ( -1.620 -0.056 -0.223) 1.636 5.149 ( 1.620 -0.056 -0.223) 1.636 5.402 ( -3.720 2.506 0.404) 4.504 5.402 ( 3.720 2.506 0.404) 4.504 5.531 ( -6.441 0.499 -7.331) 9.771 5.531 ( 6.441 0.499 -7.331) 9.771 6.147 ( -3.179 0.037 -1.554) 3.539 6.147 ( 3.179 0.037 -1.554) 3.539 6.544 ( -8.119 -0.657 -1.695) 8.320 6.544 ( 8.119 -0.657 -1.695) 8.320 7.217 ( -4.798 -1.922 -4.068) 6.577 7.217 ( 4.798 -1.922 -4.068) 6.577 7.433 ( -3.512 -4.442 -2.016) 6.011 7.433 ( 3.512 -4.442 -2.016) 6.011 7.595 ( -1.769 -3.468 -1.562) 4.194 7.595 ( 1.769 -3.468 -1.562) 4.194 8.050 ( -1.209 -1.842 -1.975) 2.958 8.050 ( 1.209 -1.842 -1.975) 2.958 8.263 ( -2.363 4.963 -4.727) 7.250 8.263 ( 2.363 4.963 -4.727) 7.250 8.618 ( -7.357 -6.199 -0.875) 9.660 8.618 ( 7.357 -6.199 -0.875) 9.660 8.753 ( -2.003 2.711 -1.686) 3.769 8.753 ( 2.003 2.711 -1.686) 3.769 8.880 ( -0.981 -0.092 -4.369) 4.479 8.880 ( 0.981 -0.092 -4.369) 4.479 9.067 ( -1.563 -4.489 -0.478) 4.778 9.067 ( 1.563 -4.489 -0.478) 4.778 9.476 ( -5.640 -3.594 -2.696) 7.210 9.476 ( 5.640 -3.594 -2.696) 7.210 9.572 ( -5.476 -2.058 -1.198) 5.972 9.572 ( 5.476 -2.058 -1.198) 5.972 9.901 ( -3.726 2.604 0.555) 4.580 9.901 ( 3.726 2.604 0.555) 4.580 10.276 ( -1.892 -7.292 8.516) 11.370 10.276 ( 1.892 -7.292 8.516) 11.370 10.623 ( -4.718 7.878 -10.061) 13.622 10.623 ( 4.718 7.878 -10.061) 13.622 10.890 ( -10.419 -1.135 -0.911) 10.520 10.890 ( 10.419 -1.135 -0.911) 10.520 12.141 ( -6.664 2.991 3.783) 8.225 12.141 ( 6.664 2.991 3.783) 8.225 12.550 ( -1.097 0.595 -6.325) 6.447 12.550 ( 1.097 0.595 -6.325) 6.447 13.197 ( -5.591 -4.228 7.072) 9.958 13.197 ( 5.591 -4.228 7.072) 9.958 13.423 ( -0.258 -9.925 6.417) 11.821 13.423 ( 0.258 -9.925 6.417) 11.821 15.001 ( -1.149 4.120 3.091) 5.278 15.001 ( 1.149 4.120 3.091) 5.278 15.165 ( -1.277 -0.741 5.205) 5.410 15.165 ( 1.277 -0.741 5.205) 5.410 16.120 ( -11.973 29.242 -6.731) 32.307 16.120 ( 11.973 29.242 -6.731) 32.307 17.351 ( -12.330 -6.575 -16.333) 21.495 17.351 ( 12.330 -6.575 -16.333) 21.495 18.029 ( -9.815 3.391 -10.538) 14.794 18.029 ( 9.815 3.391 -10.538) 14.794 18.424 ( -4.612 -4.775 -11.363) 13.160 18.424 ( 4.612 -4.775 -11.363) 13.160 19.546 ( -1.863 1.409 10.623) 10.877 19.546 ( 1.863 1.409 10.623) 10.877 19.867 ( -4.624 -8.567 13.012) 16.251 19.867 ( 4.624 -8.567 13.012) 16.251 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.00 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 0.000 18.316 12.264) 22.043 2.110 ( 0.000 16.710 7.312) 18.240 2.436 ( 0.000 -14.205 6.332) 15.552 2.446 ( 0.000 -14.064 -0.269) 14.067 2.689 ( 0.000 11.530 -4.601) 12.414 2.942 ( 0.000 -4.406 -10.516) 11.401 2.961 ( 0.000 9.872 5.560) 11.329 2.979 ( 0.000 2.594 1.227) 2.869 3.199 ( 0.000 -7.396 10.346) 12.718 3.220 ( 0.000 -10.360 -5.512) 11.735 3.243 ( 0.000 8.952 9.353) 12.947 3.497 ( 0.000 -11.111 9.342) 14.516 3.658 ( 0.000 17.271 -3.007) 17.530 3.867 ( 0.000 7.491 -6.830) 10.138 3.978 ( 0.000 -2.185 -3.082) 3.778 3.984 ( 0.000 -13.108 -10.432) 16.753 4.573 ( 0.000 16.807 11.996) 20.649 4.773 ( 0.000 1.885 -5.779) 6.078 4.886 ( 0.000 -2.568 -3.831) 4.612 4.976 ( 0.000 -13.468 9.142) 16.278 5.083 ( 0.000 11.067 4.135) 11.815 5.233 ( 0.000 -2.120 2.726) 3.453 5.565 ( 0.000 12.869 4.118) 13.511 5.590 ( 0.000 7.827 -8.512) 11.564 5.694 ( 0.000 2.207 -9.673) 9.922 5.695 ( 0.000 -1.959 7.090) 7.356 5.814 ( 0.000 9.971 2.103) 10.190 6.156 ( 0.000 -11.473 -2.554) 11.754 6.520 ( 0.000 11.803 -10.033) 15.491 6.624 ( 0.000 -1.685 -5.911) 6.147 6.985 ( 0.000 -6.660 -7.779) 10.241 7.079 ( 0.000 -14.761 -10.409) 18.062 7.366 ( 0.000 3.775 0.175) 3.779 7.446 ( 0.000 -3.706 -0.766) 3.784 7.591 ( 0.000 3.022 2.055) 3.655 7.636 ( 0.000 -1.470 -2.007) 2.488 8.036 ( 0.000 -1.327 -4.620) 4.807 8.051 ( 0.000 -1.175 -5.321) 5.450 8.212 ( 0.000 5.341 -1.518) 5.552 8.325 ( 0.000 4.780 -6.122) 7.767 8.521 ( 0.000 -8.627 -1.858) 8.825 8.594 ( 0.000 6.497 -2.927) 7.126 8.636 ( 0.000 -9.569 -3.947) 10.351 8.742 ( 0.000 -6.942 -4.692) 8.379 8.940 ( 0.000 3.719 -1.617) 4.056 8.992 ( 0.000 4.804 2.911) 5.617 9.011 ( 0.000 -4.087 -1.770) 4.453 9.044 ( 0.000 -0.277 0.447) 0.526 9.342 ( 0.000 3.896 -2.471) 4.613 9.402 ( 0.000 -1.621 -2.936) 3.354 9.603 ( 0.000 -2.424 3.966) 4.648 9.625 ( 0.000 -3.877 -0.373) 3.895 9.864 ( 0.000 3.982 4.168) 5.764 9.953 ( 0.000 -3.307 6.786) 7.549 10.204 ( 0.000 2.557 1.795) 3.124 10.291 ( 0.000 -4.669 5.560) 7.261 10.478 ( 0.000 1.365 -1.987) 2.411 10.501 ( 0.000 -1.246 0.505) 1.345 10.974 ( 0.000 10.498 -10.759) 15.032 11.140 ( 0.000 -4.870 -7.611) 9.035 12.139 ( 0.000 10.787 -1.699) 10.920 12.287 ( 0.000 -1.314 -3.147) 3.410 12.411 ( 0.000 -5.321 1.522) 5.534 12.435 ( 0.000 -9.064 -2.238) 9.336 13.120 ( 0.000 7.590 5.108) 9.149 13.250 ( 0.000 -1.935 7.522) 7.767 13.283 ( 0.000 -4.945 3.686) 6.168 13.300 ( 0.000 -3.378 7.509) 8.234 15.046 ( 0.000 2.948 3.886) 4.877 15.099 ( 0.000 -2.164 4.631) 5.112 15.120 ( 0.000 3.372 5.445) 6.405 15.177 ( 0.000 -2.047 6.286) 6.611 16.415 ( 0.000 24.057 -8.126) 25.393 16.792 ( 0.000 -8.656 -15.119) 17.422 17.187 ( 0.000 12.450 -8.936) 15.325 17.409 ( 0.000 -8.357 -13.769) 16.106 17.882 ( 0.000 2.658 -9.536) 9.899 17.998 ( 0.000 -6.511 -11.496) 13.211 18.386 ( 0.000 3.398 -13.033) 13.469 18.459 ( 0.000 -3.032 -13.340) 13.680 19.561 ( 0.000 4.944 12.239) 13.200 19.593 ( 0.000 1.488 11.279) 11.377 19.675 ( 0.000 -3.360 11.887) 12.353 19.743 ( 0.000 -9.801 13.365) 16.573 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.25 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 3.323 16.130 10.773) 19.679 2.163 ( 4.542 15.812 5.834) 17.455 2.408 ( -1.120 -11.609 3.464) 12.167 2.473 ( 2.111 -12.152 -1.433) 12.417 2.572 ( -8.503 13.881 -2.329) 16.444 2.724 ( -15.809 7.663 9.163) 19.815 2.879 ( -8.860 -7.545 -1.511) 11.735 2.899 ( -7.156 -11.899 -1.244) 13.941 3.187 ( 3.394 -0.333 0.343) 3.428 3.243 ( 1.925 8.052 3.426) 8.960 3.296 ( 3.981 -2.752 3.788) 6.146 3.514 ( -1.977 -9.575 5.680) 11.307 3.769 ( 9.375 11.877 -1.266) 15.184 3.952 ( 4.190 5.571 -5.799) 9.067 4.006 ( 5.075 -6.136 -7.057) 10.640 4.080 ( 4.256 -4.145 -4.538) 7.476 4.608 ( 3.096 15.789 10.576) 19.254 4.754 ( -2.221 6.512 0.543) 6.901 4.898 ( 1.622 -1.223 -4.033) 4.516 4.961 ( -1.715 -9.954 7.737) 12.723 5.130 ( 4.239 6.961 1.872) 8.363 5.241 ( 1.488 -0.698 2.226) 2.767 5.470 ( -6.834 7.741 -0.183) 10.328 5.532 ( -7.513 1.382 2.010) 7.899 5.629 ( 2.082 10.743 -5.757) 12.365 5.761 ( -1.605 15.190 -6.166) 16.472 5.871 ( 6.179 -8.553 3.427) 11.094 6.120 ( -3.476 -11.927 -2.113) 12.602 6.584 ( 5.082 11.907 -9.067) 15.805 6.646 ( 1.867 3.155 -5.923) 6.966 6.976 ( -0.665 -9.830 -8.123) 12.770 7.050 ( -2.709 -15.608 -10.193) 18.837 7.382 ( 1.721 3.854 0.333) 4.234 7.462 ( 1.497 -3.157 -0.952) 3.621 7.548 ( -3.677 2.213 1.721) 4.623 7.598 ( -2.932 -2.084 -1.076) 3.755 8.046 ( 1.695 2.064 -4.200) 4.978 8.096 ( 2.139 1.940 -4.617) 5.446 8.213 ( 0.680 -0.816 -3.078) 3.256 8.313 ( -1.350 -0.070 -7.122) 7.249 8.518 ( 0.479 -2.531 -1.150) 2.821 8.590 ( -0.939 3.929 -2.105) 4.555 8.649 ( 1.126 -8.616 -4.392) 9.736 8.724 ( -1.549 -6.539 -5.485) 8.674 8.934 ( -0.350 4.173 -1.072) 4.323 8.967 ( -1.821 4.474 2.705) 5.536 9.005 ( -0.118 -2.402 -2.407) 3.402 9.038 ( -0.961 -1.765 -0.089) 2.011 9.373 ( 2.796 2.968 -1.371) 4.302 9.428 ( 2.573 -1.964 -2.489) 4.083 9.547 ( -3.876 -0.445 1.780) 4.288 9.602 ( -3.109 -4.789 1.054) 5.806 9.896 ( 3.572 5.299 3.933) 7.504 10.001 ( 3.115 -2.214 5.764) 6.916 10.142 ( -4.265 0.124 4.320) 6.072 10.220 ( -4.844 -5.063 5.615) 8.979 10.580 ( 7.812 2.499 -3.728) 9.009 10.620 ( 9.287 -1.528 -1.030) 9.468 10.915 ( -5.342 8.436 -8.999) 13.442 11.053 ( -7.652 -4.275 -6.408) 10.858 12.180 ( 3.439 10.085 -1.332) 10.738 12.290 ( -0.160 2.974 -0.706) 3.061 12.419 ( 1.040 -7.813 -2.590) 8.297 12.454 ( 0.838 -8.554 -1.818) 8.785 13.137 ( 1.635 6.121 5.532) 8.411 13.235 ( -1.606 0.116 7.320) 7.495 13.277 ( -0.326 -5.870 4.394) 7.340 13.293 ( -0.647 -3.973 7.226) 8.272 15.055 ( 0.844 3.063 4.015) 5.120 15.108 ( -1.049 3.228 5.126) 6.148 15.109 ( 0.861 -1.979 4.732) 5.201 15.164 ( -1.119 -2.032 5.896) 6.336 16.485 ( 6.412 24.097 -8.116) 26.223 16.829 ( 0.925 2.159 -14.464) 14.654 17.038 ( -7.627 2.967 -7.751) 11.272 17.318 ( -8.985 -14.282 -12.558) 21.034 17.961 ( 7.979 7.739 -11.371) 15.901 18.126 ( 8.329 -6.825 -12.460) 16.468 18.323 ( -5.525 4.074 -12.937) 14.645 18.419 ( -3.751 -4.286 -13.273) 14.444 19.575 ( 1.156 4.642 12.064) 12.978 19.598 ( 0.364 2.135 11.427) 11.630 19.681 ( 0.643 -4.240 12.140) 12.876 19.733 ( -0.984 -8.791 13.170) 15.865 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( -4.145 12.594 5.289) 14.275 2.219 ( 4.145 12.594 5.289) 14.275 2.424 ( -4.191 8.297 2.716) 9.684 2.424 ( 4.191 8.297 2.716) 9.684 2.486 ( -1.024 -3.469 3.420) 4.978 2.486 ( 1.024 -3.469 3.420) 4.978 2.779 ( -2.515 -15.292 0.093) 15.498 2.779 ( 2.515 -15.292 0.093) 15.498 3.246 ( -1.598 7.405 1.964) 7.826 3.246 ( 1.598 7.405 1.964) 7.826 3.418 ( -6.237 -7.777 3.570) 10.589 3.418 ( 6.237 -7.777 3.570) 10.589 3.952 ( -5.438 7.263 -4.302) 10.041 3.952 ( 5.438 7.263 -4.302) 10.041 4.101 ( -2.669 -4.833 -4.566) 7.165 4.101 ( 2.669 -4.833 -4.566) 7.165 4.688 ( -3.805 14.668 7.634) 16.968 4.688 ( 3.805 14.668 7.634) 16.968 4.926 ( -1.075 -6.229 2.178) 6.686 4.926 ( 1.075 -6.229 2.178) 6.686 5.247 ( -5.108 9.788 -0.842) 11.072 5.247 ( 5.108 9.788 -0.842) 11.072 5.388 ( -3.966 -3.739 1.983) 5.800 5.388 ( 3.966 -3.739 1.983) 5.800 5.695 ( -3.728 14.778 -5.626) 16.246 5.695 ( 3.728 14.778 -5.626) 16.246 6.012 ( -6.323 -12.311 -0.355) 13.845 6.012 ( 6.323 -12.311 -0.355) 13.845 6.668 ( -1.253 11.855 -6.766) 13.708 6.668 ( 1.253 11.855 -6.766) 13.708 6.985 ( -2.257 -16.453 -9.368) 19.067 6.985 ( 2.257 -16.453 -9.368) 19.067 7.444 ( -3.794 3.827 0.056) 5.389 7.444 ( 3.794 3.827 0.056) 5.389 7.529 ( -3.036 -3.748 0.146) 4.825 7.529 ( 3.036 -3.748 0.146) 4.825 8.092 ( -2.014 6.139 -3.284) 7.248 8.092 ( 2.014 6.139 -3.284) 7.248 8.262 ( -3.159 -7.159 -6.805) 10.370 8.262 ( 3.159 -7.159 -6.805) 10.370 8.551 ( -2.245 3.157 -1.062) 4.017 8.551 ( 2.245 3.157 -1.062) 4.017 8.683 ( -2.041 -7.308 -5.286) 9.247 8.683 ( 2.041 -7.308 -5.286) 9.247 8.937 ( -0.799 4.619 0.131) 4.689 8.937 ( 0.799 4.619 0.131) 4.689 9.013 ( -0.937 -2.238 -1.129) 2.676 9.013 ( 0.937 -2.238 -1.129) 2.676 9.450 ( -3.909 1.629 -0.168) 4.238 9.450 ( 3.909 1.629 -0.168) 4.238 9.515 ( -4.147 -3.495 -0.091) 5.424 9.515 ( 4.147 -3.495 -0.091) 5.424 9.995 ( -4.543 5.500 3.652) 8.014 9.995 ( 4.543 5.500 3.652) 8.014 10.123 ( -3.559 -6.850 6.594) 10.152 10.123 ( 3.559 -6.850 6.594) 10.152 10.760 ( -8.101 5.248 -6.410) 11.587 10.760 ( 8.101 5.248 -6.410) 11.587 10.847 ( -10.570 -3.062 -3.533) 11.558 10.847 ( 10.570 -3.062 -3.533) 11.558 12.257 ( -3.026 8.034 0.028) 8.585 12.257 ( 3.026 8.034 0.028) 8.585 12.448 ( -1.285 -8.883 -3.670) 9.697 12.448 ( 1.285 -8.883 -3.670) 9.697 13.186 ( -2.642 2.993 6.393) 7.538 13.186 ( 2.642 2.993 6.393) 7.538 13.279 ( -0.495 -5.307 6.189) 8.167 13.279 ( 0.495 -5.307 6.189) 8.167 15.080 ( -1.368 3.271 4.470) 5.706 15.080 ( 1.368 3.271 4.470) 5.706 15.135 ( -1.435 -2.045 5.180) 5.751 15.135 ( 1.435 -2.045 5.180) 5.751 16.675 ( -10.825 23.603 -8.905) 27.452 16.675 ( 10.825 23.603 -8.905) 27.452 17.101 ( -9.559 -16.685 -11.407) 22.358 17.101 ( 9.559 -16.685 -11.407) 22.358 18.153 ( -8.613 7.385 -13.188) 17.397 18.153 ( 8.613 7.385 -13.188) 17.397 18.304 ( -6.574 -6.664 -12.761) 15.826 18.304 ( 6.574 -6.664 -12.761) 15.826 19.597 ( -0.631 3.683 11.696) 12.278 19.597 ( 0.631 3.683 11.696) 12.278 19.705 ( -1.454 -6.581 12.720) 14.395 19.705 ( 1.454 -6.581 12.720) 14.395 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 0.000 0.000 25.103) 25.103 1.896 ( 0.000 0.000 25.622) 25.622 2.318 ( 0.000 0.000 4.742) 4.742 2.348 ( 0.000 0.000 4.666) 4.666 2.376 ( 0.000 0.000 6.132) 6.132 2.617 ( 0.000 0.000 -0.943) 0.943 2.807 ( 0.000 0.000 3.282) 3.282 2.819 ( 0.000 0.000 -11.391) 11.391 2.939 ( 0.000 0.000 -4.502) 4.502 3.130 ( 0.000 0.000 -4.655) 4.655 3.305 ( 0.000 0.000 -13.841) 13.841 3.437 ( 0.000 0.000 -18.097) 18.097 3.684 ( 0.000 0.000 -1.463) 1.463 3.751 ( 0.000 0.000 8.448) 8.448 3.835 ( 0.000 0.000 -5.633) 5.633 4.140 ( 0.000 0.000 7.243) 7.243 4.261 ( 0.000 0.000 -1.679) 1.679 4.436 ( 0.000 0.000 1.508) 1.508 4.760 ( 0.000 0.000 -12.325) 12.325 4.917 ( 0.000 0.000 5.770) 5.770 4.964 ( 0.000 0.000 -3.905) 3.905 5.020 ( 0.000 0.000 0.530) 0.530 5.063 ( 0.000 0.000 -11.045) 11.045 5.158 ( 0.000 0.000 12.846) 12.846 5.501 ( 0.000 0.000 8.567) 8.567 5.679 ( 0.000 0.000 -6.665) 6.665 5.923 ( 0.000 0.000 6.543) 6.543 6.132 ( 0.000 0.000 -9.487) 9.487 6.357 ( 0.000 0.000 12.490) 12.490 6.875 ( 0.000 0.000 -1.385) 1.385 6.980 ( 0.000 0.000 2.963) 2.963 7.250 ( 0.000 0.000 -5.608) 5.608 7.454 ( 0.000 0.000 9.617) 9.617 7.659 ( 0.000 0.000 -15.430) 15.430 7.707 ( 0.000 0.000 3.287) 3.287 7.837 ( 0.000 0.000 -16.704) 16.704 7.848 ( 0.000 0.000 0.893) 0.893 7.856 ( 0.000 0.000 -2.671) 2.671 8.063 ( 0.000 0.000 -7.764) 7.764 8.108 ( 0.000 0.000 -5.115) 5.115 8.557 ( 0.000 0.000 -1.284) 1.284 8.602 ( 0.000 0.000 4.629) 4.629 8.653 ( 0.000 0.000 0.113) 0.113 8.696 ( 0.000 0.000 -8.112) 8.112 8.794 ( 0.000 0.000 -1.318) 1.318 8.952 ( 0.000 0.000 -5.269) 5.269 9.228 ( 0.000 0.000 -5.101) 5.101 9.244 ( 0.000 0.000 -4.321) 4.321 9.261 ( 0.000 0.000 4.374) 4.374 9.400 ( 0.000 0.000 2.607) 2.607 9.546 ( 0.000 0.000 -3.012) 3.012 9.726 ( 0.000 0.000 1.154) 1.154 9.785 ( 0.000 0.000 -0.781) 0.781 9.873 ( 0.000 0.000 -12.389) 12.389 10.265 ( 0.000 0.000 4.254) 4.254 10.352 ( 0.000 0.000 0.461) 0.461 10.694 ( 0.000 0.000 14.424) 14.424 10.713 ( 0.000 0.000 2.710) 2.710 10.826 ( 0.000 0.000 12.854) 12.854 10.951 ( 0.000 0.000 -5.081) 5.081 12.081 ( 0.000 0.000 10.262) 10.262 12.176 ( 0.000 0.000 -8.616) 8.616 12.220 ( 0.000 0.000 -11.312) 11.312 12.541 ( 0.000 0.000 -3.859) 3.859 13.259 ( 0.000 0.000 6.961) 6.961 13.502 ( 0.000 0.000 1.203) 1.203 14.031 ( 0.000 0.000 1.154) 1.154 14.289 ( 0.000 0.000 -6.400) 6.400 14.876 ( 0.000 0.000 0.764) 0.764 14.901 ( 0.000 0.000 0.101) 0.101 14.903 ( 0.000 0.000 0.391) 0.391 14.922 ( 0.000 0.000 -0.070) 0.070 15.322 ( 0.000 0.000 6.382) 6.382 15.380 ( 0.000 0.000 6.769) 6.769 16.647 ( 0.000 0.000 0.359) 0.359 17.451 ( 0.000 0.000 -23.673) 23.673 17.794 ( 0.000 0.000 0.042) 0.042 18.047 ( 0.000 0.000 -6.239) 6.239 18.318 ( 0.000 0.000 -4.631) 4.631 18.325 ( 0.000 0.000 -7.639) 7.639 19.620 ( 0.000 0.000 8.334) 8.334 19.753 ( 0.000 0.000 5.791) 5.791 20.129 ( 0.000 0.000 9.400) 9.400 20.496 ( 0.000 0.000 -3.943) 3.943 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 4.260 0.000 21.365) 21.786 1.953 ( 4.698 0.000 23.311) 23.780 2.212 ( -8.621 0.000 9.336) 12.707 2.240 ( -6.881 0.000 6.824) 9.691 2.513 ( 8.836 0.000 2.684) 9.235 2.580 ( -0.764 0.000 -7.048) 7.090 2.729 ( -4.555 0.000 -3.829) 5.951 2.813 ( -1.715 0.000 -7.475) 7.669 3.082 ( 9.026 0.000 -0.167) 9.027 3.227 ( 7.148 0.000 -1.274) 7.261 3.294 ( -0.417 0.000 -14.649) 14.655 3.394 ( -3.890 0.000 -16.688) 17.135 3.748 ( 2.814 0.000 2.114) 3.519 3.762 ( 1.633 0.000 2.970) 3.389 3.872 ( 4.607 0.000 -7.822) 9.078 4.131 ( 0.836 0.000 13.141) 13.168 4.202 ( -6.458 0.000 -9.987) 11.894 4.527 ( 8.532 0.000 9.012) 12.410 4.533 ( -15.008 0.000 5.558) 16.004 4.880 ( -4.094 0.000 7.752) 8.767 4.954 ( -1.387 0.000 -11.147) 11.233 4.975 ( -2.013 0.000 -9.617) 9.826 5.132 ( 2.717 0.000 -2.589) 3.752 5.254 ( 3.698 0.000 4.379) 5.732 5.505 ( 3.020 0.000 11.222) 11.621 5.733 ( 5.042 0.000 -8.175) 9.605 5.819 ( -7.387 0.000 8.560) 11.307 6.051 ( -6.799 0.000 -9.435) 11.629 6.492 ( 9.825 0.000 5.872) 11.446 6.836 ( -4.038 0.000 -2.621) 4.814 7.037 ( 4.616 0.000 1.819) 4.961 7.222 ( -2.599 0.000 -3.798) 4.602 7.480 ( 2.399 0.000 8.356) 8.694 7.649 ( -4.406 0.000 4.524) 6.315 7.680 ( 2.085 0.000 -15.031) 15.175 7.821 ( -2.289 0.000 -17.428) 17.578 7.864 ( 0.660 0.000 -2.554) 2.638 7.869 ( 1.054 0.000 -0.291) 1.094 8.059 ( 1.357 0.000 -4.101) 4.320 8.131 ( 0.618 0.000 -7.175) 7.202 8.566 ( 0.877 0.000 -1.616) 1.838 8.628 ( 2.959 0.000 4.217) 5.152 8.629 ( -1.681 0.000 -2.137) 2.719 8.718 ( 1.500 0.000 -4.860) 5.086 8.781 ( -1.141 0.000 -1.532) 1.911 8.883 ( -5.871 0.000 -3.751) 6.967 9.172 ( 0.649 0.000 -0.999) 1.191 9.302 ( 3.626 0.000 3.443) 5.000 9.344 ( -4.585 0.000 1.366) 4.785 9.452 ( 11.855 0.000 -9.674) 15.301 9.501 ( -3.846 0.000 -1.383) 4.087 9.736 ( 0.819 0.000 0.304) 0.874 9.776 ( -0.800 0.000 -0.766) 1.107 9.820 ( -4.572 0.000 -12.302) 13.124 10.262 ( 0.040 0.000 3.296) 3.296 10.336 ( -1.760 0.000 -0.285) 1.783 10.717 ( 1.977 0.000 14.022) 14.161 10.786 ( 5.963 0.000 2.592) 6.502 10.810 ( -1.480 0.000 12.948) 13.033 10.959 ( -0.052 0.000 -2.767) 2.768 12.108 ( 3.118 0.000 8.177) 8.752 12.182 ( 0.555 0.000 -8.962) 8.979 12.213 ( -0.587 0.000 -10.863) 10.879 12.433 ( -8.746 0.000 -1.230) 8.832 13.330 ( 5.516 0.000 5.961) 8.122 13.497 ( -0.909 0.000 2.544) 2.701 14.029 ( 0.225 0.000 -0.010) 0.225 14.193 ( -7.003 0.000 -4.046) 8.088 14.879 ( 0.254 0.000 0.735) 0.778 14.896 ( -0.402 0.000 0.408) 0.572 14.908 ( 0.360 0.000 0.114) 0.378 14.921 ( -0.115 0.000 -0.096) 0.150 15.354 ( 3.961 0.000 7.600) 8.571 15.464 ( 3.695 0.000 6.828) 7.763 16.723 ( 7.799 0.000 -5.939) 9.803 17.297 ( -12.864 0.000 -21.396) 24.965 17.837 ( 4.058 0.000 -0.346) 4.073 18.041 ( -2.110 0.000 -4.808) 5.250 18.303 ( 0.686 0.000 -7.152) 7.185 18.349 ( 0.419 0.000 -7.619) 7.630 19.650 ( 2.577 0.000 8.149) 8.547 19.747 ( -0.787 0.000 6.330) 6.378 20.161 ( 3.231 0.000 8.111) 8.731 20.421 ( -6.307 0.000 -1.036) 6.392 ======================= Grid point 107 (39/60) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( -8.462 0.000 14.604) 16.879 2.020 ( 8.462 0.000 14.604) 16.879 2.078 ( -7.096 0.000 13.881) 15.590 2.078 ( 7.096 0.000 13.881) 15.590 2.628 ( -4.487 0.000 -6.600) 7.981 2.628 ( 4.487 0.000 -6.600) 7.981 2.708 ( -8.092 0.000 -0.543) 8.110 2.708 ( 8.092 0.000 -0.543) 8.110 3.263 ( -5.558 0.000 -3.573) 6.608 3.263 ( 5.558 0.000 -3.573) 6.608 3.314 ( -2.619 0.000 -16.085) 16.297 3.314 ( 2.619 0.000 -16.085) 16.297 3.780 ( -1.808 0.000 4.170) 4.545 3.780 ( 1.808 0.000 4.170) 4.545 4.026 ( -8.835 0.000 -10.835) 13.980 4.026 ( 8.835 0.000 -10.835) 13.980 4.245 ( -10.324 0.000 15.876) 18.937 4.245 ( 10.324 0.000 15.876) 18.937 4.733 ( -9.272 0.000 9.970) 13.615 4.733 ( 9.272 0.000 9.970) 13.615 4.941 ( -0.685 0.000 -11.421) 11.442 4.941 ( 0.685 0.000 -11.421) 11.442 5.213 ( -4.575 0.000 -0.132) 4.577 5.213 ( 4.575 0.000 -0.132) 4.577 5.652 ( -8.269 0.000 9.702) 12.747 5.652 ( 8.269 0.000 9.702) 12.747 5.881 ( -8.275 0.000 -9.447) 12.559 5.881 ( 8.275 0.000 -9.447) 12.559 6.698 ( -8.637 0.000 -1.171) 8.716 6.698 ( 8.637 0.000 -1.171) 8.716 7.143 ( -4.721 0.000 -0.671) 4.769 7.143 ( 4.721 0.000 -0.671) 4.769 7.552 ( -4.239 0.000 6.337) 7.624 7.552 ( 4.239 0.000 6.337) 7.624 7.746 ( -3.874 0.000 -15.590) 16.064 7.746 ( 3.874 0.000 -15.590) 16.064 7.876 ( -0.310 0.000 -1.791) 1.817 7.876 ( 0.310 0.000 -1.791) 1.817 8.111 ( -2.406 0.000 -5.305) 5.826 8.111 ( 2.406 0.000 -5.305) 5.826 8.593 ( -1.580 0.000 -2.270) 2.766 8.593 ( 1.580 0.000 -2.270) 2.766 8.737 ( -6.862 0.000 0.244) 6.867 8.737 ( 6.862 0.000 0.244) 6.867 8.751 ( -1.553 0.000 -2.587) 3.018 8.751 ( 1.553 0.000 -2.587) 3.018 9.237 ( -4.751 0.000 0.632) 4.792 9.237 ( 4.751 0.000 0.632) 4.792 9.400 ( -5.156 0.000 1.271) 5.310 9.400 ( 5.156 0.000 1.271) 5.310 9.681 ( -8.775 0.000 -12.508) 15.279 9.681 ( 8.775 0.000 -12.508) 15.279 9.756 ( -0.994 0.000 -0.533) 1.128 9.756 ( 0.994 0.000 -0.533) 1.128 10.285 ( -2.251 0.000 0.843) 2.404 10.285 ( 2.251 0.000 0.843) 2.404 10.767 ( -2.398 0.000 13.338) 13.552 10.767 ( 2.398 0.000 13.338) 13.552 10.912 ( -4.656 0.000 1.011) 4.764 10.912 ( 4.656 0.000 1.011) 4.764 12.198 ( -0.806 0.000 -9.862) 9.895 12.198 ( 0.806 0.000 -9.862) 9.895 12.234 ( -8.556 0.000 3.476) 9.235 12.234 ( 8.556 0.000 3.476) 9.235 13.444 ( -4.281 0.000 4.643) 6.315 13.444 ( 4.281 0.000 4.643) 6.315 14.068 ( -3.885 0.000 -1.892) 4.321 14.068 ( 3.885 0.000 -1.892) 4.321 14.886 ( -0.434 0.000 0.616) 0.754 14.886 ( 0.434 0.000 0.616) 0.754 14.916 ( -0.343 0.000 -0.049) 0.347 14.916 ( 0.343 0.000 -0.049) 0.347 15.455 ( -4.013 0.000 8.463) 9.366 15.455 ( 4.013 0.000 8.463) 9.366 16.980 ( -15.176 0.000 -16.133) 22.150 16.980 ( 15.176 0.000 -16.133) 22.150 17.948 ( -5.662 0.000 -1.800) 5.941 17.948 ( 5.662 0.000 -1.800) 5.941 18.336 ( -1.577 0.000 -8.588) 8.731 18.336 ( 1.577 0.000 -8.588) 8.731 19.710 ( -2.606 0.000 7.444) 7.887 19.710 ( 2.606 0.000 7.444) 7.887 20.271 ( -6.773 0.000 4.259) 8.001 20.271 ( 6.773 0.000 4.259) 8.001 ======================= Grid point 110 (40/60) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 0.000 5.028 23.961) 24.483 1.971 ( 0.000 9.364 22.839) 24.684 2.305 ( 0.000 0.610 2.276) 2.356 2.506 ( 0.000 11.258 6.607) 13.053 2.510 ( 0.000 10.977 0.944) 11.017 2.627 ( 0.000 1.336 -1.395) 1.931 2.814 ( 0.000 0.995 1.907) 2.151 2.909 ( 0.000 6.628 -9.423) 11.520 2.944 ( 0.000 2.247 -0.235) 2.260 3.112 ( 0.000 -0.803 -5.765) 5.821 3.487 ( 0.000 11.815 -13.972) 18.298 3.533 ( 0.000 5.907 -12.151) 13.511 3.644 ( 0.000 -7.683 -1.284) 7.789 3.700 ( 0.000 2.722 -6.300) 6.863 3.935 ( 0.000 10.796 8.322) 13.631 4.152 ( 0.000 -7.356 4.809) 8.789 4.259 ( 0.000 9.815 12.042) 15.536 4.386 ( 0.000 -4.005 -2.469) 4.705 4.786 ( 0.000 2.346 -10.019) 10.290 4.806 ( 0.000 -5.557 3.965) 6.827 4.978 ( 0.000 -0.143 -8.494) 8.495 5.060 ( 0.000 -0.091 -10.518) 10.519 5.087 ( 0.000 4.452 3.993) 5.980 5.218 ( 0.000 4.675 6.914) 8.346 5.457 ( 0.000 -2.384 -3.514) 4.246 5.817 ( 0.000 10.502 0.290) 10.506 5.893 ( 0.000 -2.079 4.976) 5.393 6.178 ( 0.000 3.452 -5.690) 6.655 6.287 ( 0.000 -5.816 12.066) 13.395 6.821 ( 0.000 -5.071 -2.160) 5.512 7.015 ( 0.000 2.501 1.589) 2.963 7.265 ( 0.000 0.808 -5.660) 5.717 7.472 ( 0.000 -0.175 7.074) 7.076 7.546 ( 0.000 -8.441 -12.714) 15.261 7.640 ( 0.000 -9.744 -4.579) 10.766 7.709 ( 0.000 -0.599 2.482) 2.553 7.901 ( 0.000 1.184 -7.473) 7.566 7.923 ( 0.000 4.406 -5.175) 6.796 8.040 ( 0.000 -1.478 -6.876) 7.033 8.151 ( 0.000 2.005 -6.622) 6.919 8.513 ( 0.000 -2.755 2.297) 3.587 8.639 ( 0.000 2.110 0.249) 2.125 8.676 ( 0.000 -2.276 -8.531) 8.829 8.742 ( 0.000 7.431 1.705) 7.624 8.821 ( 0.000 2.426 -0.326) 2.448 8.939 ( 0.000 -2.133 -5.261) 5.677 9.141 ( 0.000 -5.911 -2.612) 6.462 9.208 ( 0.000 -0.947 -4.346) 4.448 9.324 ( 0.000 -5.820 4.128) 7.136 9.360 ( 0.000 6.724 2.978) 7.355 9.633 ( 0.000 -6.900 -4.597) 8.291 9.662 ( 0.000 7.642 -2.796) 8.137 9.797 ( 0.000 0.224 0.728) 0.761 10.006 ( 0.000 8.457 -3.428) 9.125 10.208 ( 0.000 -1.642 -1.073) 1.961 10.308 ( 0.000 -2.123 -1.881) 2.836 10.615 ( 0.000 -6.958 11.153) 13.145 10.688 ( 0.000 -2.415 4.815) 5.387 10.714 ( 0.000 -6.709 7.249) 9.877 11.051 ( 0.000 4.566 -0.913) 4.656 12.063 ( 0.000 -0.181 7.914) 7.916 12.237 ( 0.000 1.034 -9.270) 9.327 12.302 ( 0.000 9.021 -5.785) 10.717 12.530 ( 0.000 -0.773 -3.745) 3.823 13.221 ( 0.000 -3.488 7.217) 8.015 13.483 ( 0.000 -1.802 1.213) 2.173 13.792 ( 0.000 -16.879 2.018) 17.000 13.886 ( 0.000 -21.939 1.907) 22.022 14.939 ( 0.000 4.373 1.959) 4.792 14.980 ( 0.000 5.313 1.009) 5.408 15.201 ( 0.000 23.703 -1.246) 23.735 15.266 ( 0.000 3.320 3.799) 5.045 15.374 ( 0.000 -0.526 6.346) 6.368 15.494 ( 0.000 30.407 -9.372) 31.818 16.694 ( 0.000 4.399 -0.782) 4.468 17.434 ( 0.000 -2.158 -22.669) 22.771 17.764 ( 0.000 -2.324 -0.180) 2.331 18.020 ( 0.000 -2.620 -6.531) 7.037 18.281 ( 0.000 -3.287 -4.383) 5.479 18.314 ( 0.000 -1.091 -8.022) 8.096 19.634 ( 0.000 1.383 8.332) 8.446 19.751 ( 0.000 -0.086 6.002) 6.003 20.090 ( 0.000 -3.548 9.279) 9.934 20.395 ( 0.000 -8.818 -1.064) 8.882 ======================= Grid point 111 (41/60) ======================= q-point: ( 0.25 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 3.009 4.123 19.455) 20.113 2.038 ( 5.665 9.604 22.194) 24.838 2.217 ( -6.475 1.191 4.941) 8.232 2.385 ( -8.322 11.391 7.661) 16.053 2.566 ( -0.808 -0.540 -6.513) 6.586 2.585 ( 3.477 5.205 -1.270) 6.387 2.781 ( -3.884 6.152 1.613) 7.452 2.882 ( -3.387 5.227 -6.172) 8.769 3.073 ( 10.171 -0.553 0.588) 10.203 3.222 ( 7.337 0.832 -5.579) 9.254 3.458 ( -1.500 7.725 -12.566) 14.827 3.480 ( -5.194 1.729 -11.669) 12.889 3.641 ( 4.127 0.198 -1.548) 4.412 3.777 ( 1.702 3.362 -1.567) 4.081 3.981 ( 3.987 8.387 0.339) 9.293 4.146 ( -2.009 -2.510 -2.785) 4.254 4.251 ( 0.658 10.026 15.133) 18.165 4.460 ( 6.551 -4.819 6.973) 10.713 4.594 ( -11.546 4.988 2.288) 12.783 4.781 ( -3.822 -6.301 4.778) 8.783 4.978 ( -0.589 1.592 -12.448) 12.563 5.016 ( -1.588 2.905 -10.365) 10.881 5.172 ( 1.863 3.531 -2.371) 4.643 5.275 ( 4.830 0.586 4.949) 6.940 5.471 ( 1.838 -1.616 1.482) 2.861 5.765 ( -7.231 -2.107 4.548) 8.798 5.858 ( 2.366 8.282 -0.550) 8.631 6.102 ( -5.707 3.839 -5.432) 8.764 6.435 ( 10.096 -4.820 5.691) 12.552 6.780 ( -4.122 -5.191 -2.578) 7.112 7.065 ( 4.108 1.921 0.728) 4.594 7.237 ( -2.539 0.871 -4.128) 4.924 7.478 ( 0.814 -2.811 2.969) 4.169 7.558 ( 0.017 -8.329 -9.284) 12.473 7.612 ( -1.152 -5.352 -1.744) 5.745 7.692 ( -1.708 -2.552 -0.592) 3.127 7.917 ( 1.017 1.555 -7.277) 7.510 7.934 ( 0.815 3.102 -6.386) 7.146 8.071 ( 2.379 0.047 -5.608) 6.092 8.136 ( -1.010 1.143 -5.484) 5.693 8.544 ( 2.722 -2.197 0.171) 3.502 8.647 ( 0.844 1.325 -0.434) 1.630 8.662 ( -1.186 0.337 -5.435) 5.573 8.749 ( 0.946 4.646 0.110) 4.742 8.809 ( -1.088 2.489 -0.162) 2.721 8.867 ( -5.905 -1.982 -3.693) 7.241 9.137 ( 1.052 -2.721 -0.313) 2.934 9.246 ( -1.452 -7.277 -0.341) 7.428 9.351 ( 5.090 -3.572 -2.180) 6.589 9.401 ( 3.335 6.483 1.771) 7.503 9.571 ( -3.647 -1.392 -3.194) 5.044 9.650 ( -2.843 -0.310 -3.980) 4.901 9.830 ( 2.983 2.371 -0.167) 3.814 9.971 ( -2.705 7.622 -2.462) 8.454 10.209 ( 0.606 -1.450 -1.547) 2.206 10.301 ( -1.353 -0.770 -3.627) 3.947 10.642 ( 2.158 -7.040 11.955) 14.041 10.684 ( 0.387 -5.876 8.531) 10.366 10.794 ( 5.656 -2.565 3.625) 7.190 11.017 ( -3.091 2.643 -0.435) 4.090 12.104 ( 3.904 0.204 7.010) 8.026 12.237 ( -0.036 1.430 -7.683) 7.815 12.291 ( -0.770 8.290 -7.076) 10.926 12.441 ( -7.114 1.160 -2.430) 7.607 13.294 ( 5.714 -3.417 6.214) 9.107 13.476 ( -1.134 -1.971 2.693) 3.524 13.787 ( -0.157 -17.038 1.265) 17.086 13.855 ( -2.535 -20.066 1.519) 20.283 14.941 ( 0.243 4.494 1.874) 4.875 14.969 ( -0.847 5.212 1.217) 5.419 15.160 ( -1.390 14.655 -0.192) 14.722 15.239 ( -5.396 13.974 -1.003) 15.014 15.391 ( 7.274 7.517 5.906) 12.013 15.597 ( 2.898 18.124 -0.840) 18.373 16.759 ( 6.976 3.286 -7.112) 10.490 17.292 ( -12.012 -0.916 -21.111) 24.306 17.808 ( 4.336 -2.431 -0.122) 4.973 18.022 ( -1.739 -1.671 -5.157) 5.693 18.266 ( 0.430 -3.433 -6.657) 7.503 18.325 ( -0.065 -2.138 -8.154) 8.430 19.661 ( 2.353 1.147 8.157) 8.567 19.747 ( -0.607 0.087 6.491) 6.520 20.118 ( 2.768 -3.946 8.213) 9.523 20.335 ( -5.129 -7.597 1.059) 9.227 ======================= Grid point 112 (42/60) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( -5.641 1.552 10.596) 12.104 2.068 ( 5.641 1.552 10.596) 12.104 2.200 ( -8.176 11.865 15.116) 20.883 2.200 ( 8.176 11.865 15.116) 20.883 2.612 ( -3.642 -1.390 -5.109) 6.426 2.612 ( 3.642 -1.390 -5.109) 6.426 2.765 ( -5.532 5.509 -0.469) 7.821 2.765 ( 5.532 5.509 -0.469) 7.821 3.266 ( -4.974 -0.074 -5.227) 7.216 3.266 ( 4.974 -0.074 -5.227) 7.216 3.430 ( -0.802 4.988 -11.218) 12.303 3.430 ( 0.802 4.988 -11.218) 12.303 3.740 ( -4.305 2.337 -0.470) 4.921 3.740 ( 4.305 2.337 -0.470) 4.921 4.075 ( -4.165 4.556 -4.355) 7.554 4.075 ( 4.165 4.556 -4.355) 7.554 4.346 ( -8.514 8.763 15.025) 19.366 4.346 ( 8.514 8.763 15.025) 19.366 4.649 ( -8.003 -6.050 6.693) 12.060 4.649 ( 8.003 -6.050 6.693) 12.060 4.982 ( -1.243 3.268 -11.270) 11.799 4.982 ( 1.243 3.268 -11.270) 11.799 5.249 ( -5.010 2.407 -1.636) 5.794 5.249 ( 5.010 2.407 -1.636) 5.794 5.595 ( -8.139 -3.750 5.825) 10.688 5.595 ( 8.139 -3.750 5.825) 10.688 5.964 ( -6.582 6.539 -5.034) 10.556 5.964 ( 6.582 6.539 -5.034) 10.556 6.642 ( -8.598 -5.046 -0.492) 9.982 6.642 ( 8.598 -5.046 -0.492) 9.982 7.161 ( -4.387 1.180 -1.399) 4.753 7.161 ( 4.387 1.180 -1.399) 4.753 7.515 ( -2.578 -6.179 -1.894) 6.958 7.515 ( 2.578 -6.179 -1.894) 6.958 7.641 ( -2.648 -3.331 -2.761) 5.072 7.641 ( 2.648 -3.331 -2.761) 5.072 7.937 ( -0.671 1.991 -7.231) 7.530 7.937 ( 0.671 1.991 -7.231) 7.530 8.115 ( -1.354 0.846 -4.450) 4.727 8.115 ( 1.354 0.846 -4.450) 4.727 8.609 ( -2.841 0.119 -3.940) 4.859 8.609 ( 2.841 0.119 -3.940) 4.859 8.723 ( -5.454 -0.703 -0.288) 5.506 8.723 ( 5.454 -0.703 -0.288) 5.506 8.783 ( -1.319 2.683 -0.582) 3.045 8.783 ( 1.319 2.683 -0.582) 3.045 9.186 ( -3.083 -4.355 1.233) 5.476 9.186 ( 3.083 -4.355 1.233) 5.476 9.443 ( -2.376 0.561 -1.448) 2.838 9.443 ( 2.376 0.561 -1.448) 2.838 9.558 ( -4.296 -1.883 -4.226) 6.314 9.558 ( 4.296 -1.883 -4.226) 6.314 9.904 ( -3.541 4.963 -1.072) 6.190 9.904 ( 3.541 4.963 -1.072) 6.190 10.248 ( -2.907 -0.199 -3.635) 4.658 10.248 ( 2.907 -0.199 -3.635) 4.658 10.681 ( -1.070 -6.495 11.094) 12.900 10.681 ( 1.070 -6.495 11.094) 12.900 10.922 ( -5.704 -0.508 1.269) 5.866 10.922 ( 5.704 -0.508 1.269) 5.866 12.210 ( -4.080 -0.060 1.781) 4.452 12.210 ( 4.080 -0.060 1.781) 4.452 12.301 ( -3.461 6.542 -6.724) 10.000 12.301 ( 3.461 6.542 -6.724) 10.000 13.415 ( -4.735 -2.781 4.887) 7.351 13.415 ( 4.735 -2.781 4.887) 7.351 13.803 ( -1.839 -17.659 0.768) 17.771 13.803 ( 1.839 -17.659 0.768) 17.771 14.951 ( -0.710 4.845 1.602) 5.152 14.951 ( 0.710 4.845 1.602) 5.152 15.163 ( -1.732 13.223 -0.571) 13.348 15.163 ( 1.732 13.223 -0.571) 13.348 15.551 ( -6.306 12.628 4.781) 14.903 15.551 ( 6.306 12.628 4.781) 14.903 16.996 ( -14.113 1.138 -16.646) 21.853 16.996 ( 14.113 1.138 -16.646) 21.853 17.928 ( -6.060 -1.714 -1.752) 6.537 17.928 ( 6.060 -1.714 -1.752) 6.537 18.302 ( -1.942 -3.149 -8.689) 9.444 18.302 ( 1.942 -3.149 -8.689) 9.444 19.716 ( -2.303 0.587 7.508) 7.875 19.716 ( 2.303 0.587 7.508) 7.875 20.211 ( -5.690 -5.375 5.101) 9.343 20.211 ( 5.690 -5.375 5.101) 9.343 ======================= Grid point 115 (43/60) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 0.000 10.580 19.591) 22.266 2.134 ( 0.000 6.360 16.768) 17.934 2.374 ( 0.000 6.146 -1.093) 6.242 2.594 ( 0.000 -4.316 -3.963) 5.860 2.683 ( 0.000 5.058 -3.954) 6.420 2.727 ( 0.000 3.676 2.923) 4.696 2.879 ( 0.000 6.734 5.868) 8.932 2.973 ( 0.000 -0.504 -7.865) 7.882 3.134 ( 0.000 3.607 -7.322) 8.162 3.171 ( 0.000 16.874 10.125) 19.678 3.465 ( 0.000 -5.113 -4.770) 6.993 3.568 ( 0.000 -5.048 -3.941) 6.404 3.640 ( 0.000 1.287 -3.547) 3.773 3.687 ( 0.000 -2.601 -4.014) 4.783 4.072 ( 0.000 -5.440 9.118) 10.618 4.180 ( 0.000 2.054 9.488) 9.708 4.404 ( 0.000 10.285 -11.092) 15.126 4.541 ( 0.000 17.940 21.490) 27.994 4.845 ( 0.000 10.772 -4.791) 11.789 4.876 ( 0.000 7.155 -6.430) 9.620 4.969 ( 0.000 2.884 -6.875) 7.456 5.079 ( 0.000 2.218 -10.107) 10.348 5.193 ( 0.000 5.413 -0.603) 5.447 5.302 ( 0.000 2.738 -0.083) 2.739 5.424 ( 0.000 -0.173 -12.737) 12.738 5.854 ( 0.000 -1.744 3.334) 3.763 6.013 ( 0.000 2.345 5.929) 6.376 6.197 ( 0.000 2.944 5.737) 6.449 6.244 ( 0.000 2.237 1.100) 2.493 6.668 ( 0.000 -9.274 -5.049) 10.559 7.022 ( 0.000 -4.253 -1.592) 4.541 7.197 ( 0.000 -10.852 -6.337) 12.567 7.347 ( 0.000 -5.172 -2.229) 5.632 7.403 ( 0.000 -1.533 -8.370) 8.509 7.609 ( 0.000 2.664 5.052) 5.711 7.673 ( 0.000 -2.988 2.023) 3.608 7.929 ( 0.000 1.410 -7.187) 7.324 7.941 ( 0.000 -2.420 -9.290) 9.600 8.083 ( 0.000 5.262 -3.719) 6.444 8.144 ( 0.000 -2.747 -5.679) 6.308 8.480 ( 0.000 0.418 0.587) 0.721 8.576 ( 0.000 -7.503 -8.600) 11.413 8.655 ( 0.000 -1.442 -3.184) 3.495 8.836 ( 0.000 -7.043 -4.203) 8.202 8.876 ( 0.000 2.000 1.039) 2.254 8.905 ( 0.000 6.599 1.778) 6.835 9.064 ( 0.000 -1.562 1.670) 2.287 9.152 ( 0.000 -6.189 -1.153) 6.295 9.253 ( 0.000 0.939 0.988) 1.363 9.377 ( 0.000 -3.186 -2.165) 3.852 9.613 ( 0.000 5.805 0.858) 5.868 9.779 ( 0.000 -1.387 5.608) 5.777 9.807 ( 0.000 5.947 -0.500) 5.968 10.070 ( 0.000 1.221 5.387) 5.524 10.319 ( 0.000 2.480 -4.324) 4.985 10.367 ( 0.000 6.423 -3.441) 7.287 10.443 ( 0.000 -2.295 0.099) 2.298 10.572 ( 0.000 -6.583 5.595) 8.639 10.624 ( 0.000 -3.310 3.792) 5.033 11.084 ( 0.000 -1.702 -4.122) 4.460 12.087 ( 0.000 2.547 6.761) 7.225 12.244 ( 0.000 -0.152 -4.167) 4.170 12.455 ( 0.000 3.462 -3.355) 4.821 12.505 ( 0.000 -2.275 -3.040) 3.798 13.147 ( 0.000 -1.749 6.230) 6.471 13.427 ( 0.000 -3.721 0.554) 3.762 13.478 ( 0.000 -11.057 3.163) 11.501 13.552 ( 0.000 -10.203 3.585) 10.814 15.045 ( 0.000 5.147 3.693) 6.334 15.112 ( 0.000 6.537 3.065) 7.220 15.255 ( 0.000 -1.750 5.854) 6.110 15.350 ( 0.000 -1.425 6.268) 6.428 15.746 ( 0.000 26.255 -3.961) 26.552 16.135 ( 0.000 25.774 -18.368) 31.649 16.824 ( 0.000 7.583 -4.097) 8.619 17.328 ( 0.000 -8.237 -16.724) 18.642 17.728 ( 0.000 -0.735 -3.467) 3.544 17.937 ( 0.000 -5.292 -7.076) 8.836 18.203 ( 0.000 -3.324 -4.625) 5.695 18.278 ( 0.000 -2.316 -8.823) 9.122 19.682 ( 0.000 3.346 8.313) 8.961 19.756 ( 0.000 0.797 6.595) 6.643 19.993 ( 0.000 -5.322 8.903) 10.372 20.173 ( 0.000 -11.331 3.893) 11.981 ======================= Grid point 116 (44/60) ======================= q-point: ( 0.25 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( -0.406 6.950 13.293) 15.005 2.195 ( 2.698 5.298 14.008) 15.217 2.308 ( -2.890 7.576 3.541) 8.848 2.527 ( -5.996 0.268 -2.945) 6.686 2.551 ( -2.002 -2.460 -4.437) 5.454 2.734 ( -6.796 9.703 6.641) 13.581 2.927 ( -1.496 2.487 -1.518) 3.276 2.975 ( 1.704 -0.440 -1.096) 2.073 3.125 ( 0.730 10.306 6.581) 12.250 3.229 ( 3.121 -2.383 -5.307) 6.602 3.400 ( 0.876 1.060 -1.701) 2.187 3.480 ( -2.668 -2.593 -6.235) 7.260 3.755 ( 6.013 2.965 -3.066) 7.372 3.824 ( 5.402 -1.090 -4.421) 7.065 4.143 ( 5.050 -4.081 9.955) 11.886 4.188 ( 1.188 2.782 7.898) 8.457 4.467 ( 5.605 11.502 -7.059) 14.613 4.545 ( 0.419 17.074 17.300) 24.310 4.718 ( -7.885 5.652 -0.695) 9.727 4.802 ( -5.722 14.550 -5.400) 16.541 5.018 ( 1.728 2.151 -9.647) 10.034 5.067 ( -0.469 2.179 -10.699) 10.928 5.259 ( -0.541 2.046 -0.532) 2.182 5.298 ( 5.660 6.286 -0.455) 8.471 5.444 ( 0.530 -1.686 -8.546) 8.727 5.717 ( -9.141 -1.676 4.278) 10.231 6.052 ( 1.966 6.279 2.155) 6.924 6.164 ( -2.077 1.638 1.524) 3.053 6.351 ( 7.731 -0.465 2.520) 8.145 6.630 ( -3.574 -8.385 -4.048) 9.974 7.052 ( 2.593 -5.703 -2.065) 6.597 7.176 ( -1.936 -10.221 -5.749) 11.886 7.347 ( 0.394 -3.394 -2.976) 4.531 7.402 ( -0.489 -2.168 -7.832) 8.141 7.608 ( 0.079 1.624 5.177) 5.427 7.656 ( -1.442 -2.531 2.460) 3.812 7.932 ( 0.298 0.146 -7.285) 7.292 7.948 ( 0.147 -1.149 -8.129) 8.211 8.105 ( 1.942 3.285 -4.760) 6.101 8.149 ( 0.367 -1.045 -6.107) 6.207 8.491 ( 1.676 -2.037 -0.624) 2.711 8.593 ( 0.538 -6.040 -7.550) 9.684 8.656 ( 0.356 -1.620 -3.407) 3.789 8.777 ( -4.661 -6.182 -3.186) 8.372 8.869 ( -0.516 2.518 1.073) 2.786 8.885 ( -1.584 6.438 1.368) 6.770 9.059 ( -0.065 -3.247 1.075) 3.421 9.113 ( -2.364 -6.207 -0.213) 6.646 9.317 ( 4.749 0.773 0.318) 4.822 9.438 ( 4.662 -2.432 -1.611) 5.499 9.555 ( -4.173 4.006 1.411) 5.954 9.728 ( -6.029 1.874 0.631) 6.345 9.844 ( 4.810 2.852 3.943) 6.842 10.043 ( -2.671 2.269 5.117) 6.202 10.309 ( -0.147 4.826 -5.954) 7.666 10.374 ( -2.514 6.199 -8.859) 11.101 10.463 ( 4.879 -7.372 8.086) 11.981 10.566 ( 0.140 -3.682 6.340) 7.333 10.725 ( 6.631 -3.569 1.118) 7.613 11.021 ( -5.478 -2.453 -3.309) 6.854 12.127 ( 3.615 2.275 5.847) 7.240 12.252 ( 0.298 0.503 -2.020) 2.103 12.433 ( -1.661 2.869 -3.908) 5.125 12.472 ( -2.622 0.725 -4.136) 4.951 13.210 ( 5.187 -3.025 5.965) 8.465 13.417 ( -2.101 -3.689 4.114) 5.911 13.473 ( 0.492 -11.044 0.668) 11.075 13.537 ( -1.278 -9.945 2.994) 10.464 15.051 ( 0.577 5.354 3.583) 6.468 15.098 ( -1.177 6.349 3.143) 7.181 15.254 ( 0.190 -0.619 5.168) 5.208 15.320 ( -2.377 -0.385 5.331) 5.849 15.820 ( 6.654 25.484 -3.376) 26.554 16.126 ( -2.538 25.648 -12.215) 28.522 16.836 ( 3.061 3.028 -9.114) 10.080 17.226 ( -9.259 -6.125 -17.962) 21.116 17.765 ( 4.626 -0.833 -1.422) 4.911 17.980 ( 0.825 -2.229 -6.906) 7.303 18.171 ( -1.049 -4.949 -5.834) 7.722 18.265 ( -1.598 -3.530 -9.002) 9.800 19.703 ( 1.727 2.922 8.163) 8.840 19.757 ( -0.136 1.078 6.939) 7.024 20.011 ( 1.772 -5.817 8.298) 10.287 20.140 ( -2.811 -10.040 4.757) 11.460 ======================= Grid point 117 (45/60) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( -4.301 4.556 4.914) 7.962 2.127 ( 4.301 4.556 4.914) 7.962 2.409 ( -7.148 6.017 8.545) 12.662 2.409 ( 7.148 6.017 8.545) 12.662 2.572 ( -4.639 -1.674 0.517) 4.959 2.572 ( 4.639 -1.674 0.517) 4.959 2.916 ( -2.108 5.111 -0.159) 5.530 2.916 ( 2.108 5.111 -0.159) 5.530 3.218 ( -3.018 -2.379 0.795) 3.924 3.218 ( 3.018 -2.379 0.795) 3.924 3.457 ( -1.096 2.542 -5.330) 6.006 3.457 ( 1.096 2.542 -5.330) 6.006 3.847 ( -2.283 1.758 -2.506) 3.819 3.847 ( 2.283 1.758 -2.506) 3.819 4.213 ( -0.590 1.396 7.031) 7.192 4.213 ( 0.590 1.396 7.031) 7.192 4.563 ( -1.105 12.078 10.116) 15.794 4.563 ( 1.105 12.078 10.116) 15.794 4.653 ( -6.095 12.066 -6.281) 14.906 4.653 ( 6.095 12.066 -6.281) 14.906 5.050 ( -1.391 2.464 -8.303) 8.772 5.050 ( 1.391 2.464 -8.303) 8.772 5.304 ( -4.422 4.263 -5.078) 7.969 5.304 ( 4.422 4.263 -5.078) 7.969 5.532 ( -7.768 -2.130 1.872) 8.270 5.532 ( 7.768 -2.130 1.872) 8.270 6.106 ( -3.041 5.189 0.178) 6.016 6.106 ( 3.041 5.189 0.178) 6.016 6.516 ( -6.981 -5.298 -1.046) 8.826 6.516 ( 6.981 -5.298 -1.046) 8.826 7.118 ( -3.263 -8.285 -3.827) 9.692 7.118 ( 3.263 -8.285 -3.827) 9.692 7.374 ( -1.846 -2.160 -5.287) 6.002 7.374 ( 1.846 -2.160 -5.287) 6.002 7.623 ( -1.357 -0.936 3.820) 4.160 7.623 ( 1.357 -0.936 3.820) 4.160 7.941 ( -0.561 -0.369 -7.238) 7.269 7.941 ( 0.561 -0.369 -7.238) 7.269 8.145 ( -1.179 0.870 -5.983) 6.160 8.145 ( 1.179 0.870 -5.983) 6.160 8.557 ( -3.681 -4.521 -4.116) 7.137 8.557 ( 3.681 -4.521 -4.116) 7.137 8.687 ( -2.867 -3.406 -3.246) 5.510 8.687 ( 2.867 -3.406 -3.246) 5.510 8.863 ( -0.225 4.289 1.172) 4.452 8.863 ( 0.225 4.289 1.172) 4.452 9.072 ( -1.338 -5.302 0.497) 5.491 9.072 ( 1.338 -5.302 0.497) 5.491 9.428 ( -5.204 0.919 0.136) 5.287 9.428 ( 5.204 0.919 0.136) 5.287 9.585 ( -6.584 0.587 0.243) 6.615 9.585 ( 6.584 0.587 0.243) 6.615 9.957 ( -5.173 3.414 4.315) 7.552 9.957 ( 5.173 3.414 4.315) 7.552 10.326 ( -1.654 3.153 -6.093) 7.057 10.326 ( 1.654 3.153 -6.093) 7.057 10.550 ( -2.365 -3.370 5.968) 7.251 10.550 ( 2.365 -3.370 5.968) 7.251 10.877 ( -7.413 -3.600 -1.046) 8.307 10.877 ( 7.413 -3.600 -1.046) 8.307 12.218 ( -3.872 1.345 3.267) 5.242 12.218 ( 3.872 1.345 3.267) 5.242 12.422 ( -1.329 3.087 -5.621) 6.549 12.422 ( 1.329 3.087 -5.621) 6.549 13.331 ( -5.395 -4.500 5.535) 8.944 13.331 ( 5.395 -4.500 5.535) 8.944 13.503 ( -1.809 -9.703 1.451) 9.977 13.503 ( 1.809 -9.703 1.451) 9.977 15.070 ( -1.224 5.861 3.349) 6.860 15.070 ( 1.224 5.861 3.349) 6.860 15.273 ( -1.654 0.397 4.592) 4.897 15.273 ( 1.654 0.397 4.592) 4.897 15.996 ( -8.629 25.013 -4.448) 26.831 15.996 ( 8.629 25.013 -4.448) 26.831 16.994 ( -10.791 -2.558 -16.187) 19.622 16.994 ( 10.791 -2.558 -16.187) 19.622 17.900 ( -6.710 -0.121 -2.840) 7.287 17.900 ( 6.710 -0.121 -2.840) 7.287 18.209 ( -3.274 -5.507 -8.936) 10.995 18.209 ( 3.274 -5.507 -8.936) 10.995 19.741 ( -1.478 1.937 7.674) 8.052 19.741 ( 1.478 1.937 7.674) 8.052 20.069 ( -3.439 -7.546 6.623) 10.613 20.069 ( 3.439 -7.546 6.623) 10.613 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 0.000 7.079 7.192) 10.091 2.346 ( 0.000 9.065 10.903) 14.180 2.464 ( 0.000 -4.748 3.040) 5.638 2.531 ( 0.000 5.688 -1.963) 6.017 2.651 ( 0.000 -5.822 5.992) 8.354 2.727 ( 0.000 -3.696 -8.465) 9.237 2.974 ( 0.000 4.104 -1.660) 4.427 3.061 ( 0.000 10.247 0.459) 10.257 3.115 ( 0.000 -6.549 -2.241) 6.922 3.318 ( 0.000 -13.731 0.161) 13.732 3.500 ( 0.000 11.095 11.400) 15.908 3.550 ( 0.000 9.731 -1.083) 9.791 3.639 ( 0.000 1.030 0.690) 1.240 3.765 ( 0.000 7.863 -2.984) 8.410 3.864 ( 0.000 -11.828 2.936) 12.187 4.023 ( 0.000 -12.566 8.064) 14.930 4.641 ( 0.000 9.186 -4.585) 10.267 4.780 ( 0.000 -2.211 1.308) 2.569 4.932 ( 0.000 9.710 7.933) 12.539 5.056 ( 0.000 6.421 -9.005) 11.059 5.110 ( 0.000 -1.572 0.717) 1.728 5.170 ( 0.000 -1.308 -8.587) 8.686 5.376 ( 0.000 6.085 -7.255) 9.469 5.414 ( 0.000 7.661 -12.372) 14.552 5.569 ( 0.000 22.680 -2.047) 22.772 5.808 ( 0.000 -2.714 1.808) 3.262 5.921 ( 0.000 -3.672 5.890) 6.941 6.159 ( 0.000 -15.144 1.705) 15.239 6.420 ( 0.000 12.313 0.831) 12.341 6.528 ( 0.000 -0.401 -1.948) 1.988 6.843 ( 0.000 -8.943 -4.330) 9.936 6.891 ( 0.000 -14.120 -6.196) 15.419 7.366 ( 0.000 4.552 -0.374) 4.567 7.430 ( 0.000 0.855 -1.080) 1.377 7.602 ( 0.000 -1.834 -1.099) 2.138 7.634 ( 0.000 -1.352 2.040) 2.448 7.892 ( 0.000 -1.564 -8.401) 8.546 7.909 ( 0.000 -3.204 -7.857) 8.485 8.121 ( 0.000 2.510 -6.761) 7.212 8.171 ( 0.000 0.899 -8.152) 8.202 8.444 ( 0.000 -1.347 -3.588) 3.832 8.538 ( 0.000 3.666 -2.255) 4.304 8.549 ( 0.000 -6.703 -3.982) 7.796 8.672 ( 0.000 -7.624 -3.420) 8.356 8.907 ( 0.000 1.444 -0.355) 1.487 8.947 ( 0.000 -2.241 -1.584) 2.744 9.071 ( 0.000 0.702 2.695) 2.784 9.075 ( 0.000 1.011 1.959) 2.205 9.323 ( 0.000 3.970 0.312) 3.982 9.367 ( 0.000 -0.002 -0.757) 0.757 9.705 ( 0.000 2.432 6.404) 6.850 9.744 ( 0.000 -1.738 8.312) 8.492 9.942 ( 0.000 7.440 3.379) 8.171 10.099 ( 0.000 -3.535 6.668) 7.547 10.231 ( 0.000 -1.178 1.251) 1.719 10.321 ( 0.000 -4.249 -1.532) 4.517 10.493 ( 0.000 0.649 2.511) 2.593 10.545 ( 0.000 -3.021 3.469) 4.600 10.725 ( 0.000 14.186 -12.424) 18.857 10.974 ( 0.000 -8.823 -8.756) 12.430 12.171 ( 0.000 5.058 3.810) 6.332 12.242 ( 0.000 -0.623 -0.136) 0.638 12.425 ( 0.000 -3.760 0.069) 3.761 12.434 ( 0.000 -3.394 0.422) 3.421 13.191 ( 0.000 5.073 1.876) 5.409 13.308 ( 0.000 -5.528 -0.916) 5.604 13.378 ( 0.000 -1.087 4.499) 4.628 13.412 ( 0.000 -4.012 3.511) 5.331 15.140 ( 0.000 3.876 4.994) 6.322 15.208 ( 0.000 -2.614 5.547) 6.132 15.232 ( 0.000 4.648 4.799) 6.681 15.308 ( 0.000 -2.679 5.638) 6.242 16.247 ( 0.000 19.855 -7.287) 21.150 16.461 ( 0.000 2.689 -15.032) 15.271 16.984 ( 0.000 7.050 -9.266) 11.643 17.132 ( 0.000 -8.552 -12.423) 15.082 17.732 ( 0.000 1.546 -5.063) 5.293 17.813 ( 0.000 -5.778 -6.572) 8.751 18.174 ( 0.000 0.811 -7.107) 7.153 18.220 ( 0.000 -2.960 -8.993) 9.468 19.776 ( 0.000 5.358 8.091) 9.704 19.790 ( 0.000 2.441 7.433) 7.824 19.887 ( 0.000 -4.029 8.251) 9.182 19.954 ( 0.000 -8.963 6.956) 11.346 ======================= Grid point 121 (47/60) ======================= q-point: ( 0.25 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( -2.161 8.495 4.843) 10.014 2.317 ( -1.636 6.419 4.480) 7.997 2.426 ( -5.551 -1.689 -2.081) 6.164 2.432 ( -1.150 -7.697 -1.941) 8.021 2.572 ( -1.983 8.923 3.721) 9.869 2.806 ( -0.193 -9.682 0.205) 9.686 2.894 ( -12.999 1.705 5.467) 14.205 2.932 ( -5.710 -1.368 0.915) 5.942 3.187 ( 6.702 3.070 0.102) 7.372 3.301 ( 5.073 -3.832 0.932) 6.426 3.452 ( -2.860 8.570 7.539) 11.767 3.560 ( -0.609 3.769 -0.355) 3.834 3.774 ( 7.515 2.360 2.448) 8.249 3.862 ( 4.422 6.089 -1.564) 7.687 3.959 ( 8.043 -9.721 4.597) 13.428 4.071 ( 3.062 -10.036 5.498) 11.846 4.696 ( 5.071 7.128 -4.292) 9.745 4.774 ( 0.515 1.104 -0.375) 1.275 4.899 ( -2.930 10.351 4.504) 11.662 5.052 ( -5.543 -1.962 -0.453) 5.898 5.084 ( 2.477 6.765 -8.442) 11.098 5.165 ( -0.065 4.758 -8.713) 9.928 5.367 ( -1.508 0.804 -6.819) 7.029 5.396 ( -2.058 1.834 -11.232) 11.565 5.572 ( 1.584 21.323 0.237) 21.383 5.758 ( -4.207 8.665 2.040) 9.846 5.953 ( 2.677 -10.848 4.289) 11.968 6.116 ( -3.494 -13.862 1.542) 14.378 6.478 ( 4.523 10.968 -0.419) 11.872 6.552 ( 1.759 3.724 -1.979) 4.569 6.839 ( -0.281 -11.225 -3.702) 11.823 6.878 ( -1.254 -14.446 -5.136) 15.383 7.384 ( 1.665 4.801 -0.473) 5.103 7.438 ( 0.647 2.343 -1.542) 2.879 7.573 ( -2.167 -3.259 0.517) 3.947 7.605 ( -2.378 -2.890 1.931) 4.211 7.916 ( 2.407 0.368 -7.753) 8.127 7.949 ( 2.716 -1.110 -8.446) 8.941 8.103 ( -1.559 -0.609 -7.254) 7.444 8.141 ( -2.442 -1.339 -8.718) 9.152 8.459 ( 1.528 0.200 -3.072) 3.437 8.536 ( -0.526 2.435 -2.893) 3.818 8.556 ( 0.776 -6.574 -3.877) 7.672 8.640 ( -2.621 -6.181 -3.433) 7.541 8.912 ( 0.671 1.957 0.025) 2.069 8.956 ( 0.814 -1.526 -1.279) 2.151 9.022 ( -3.463 1.537 2.112) 4.338 9.050 ( -2.294 -0.412 0.909) 2.501 9.374 ( 4.400 3.548 1.385) 5.819 9.422 ( 4.704 -0.663 0.819) 4.820 9.625 ( -5.573 3.016 5.407) 8.330 9.694 ( -5.292 -3.235 5.620) 8.371 9.984 ( 3.950 8.434 4.485) 10.337 10.113 ( 0.322 1.582 4.510) 4.790 10.231 ( -0.366 -5.879 4.000) 7.120 10.294 ( -2.508 -5.933 1.013) 6.520 10.526 ( 4.027 4.583 -1.025) 6.187 10.608 ( 4.891 -1.438 0.027) 5.098 10.720 ( -0.790 8.438 -8.479) 11.988 10.914 ( -5.241 -7.694 -7.180) 11.757 12.206 ( 3.158 5.029 3.043) 6.673 12.273 ( 2.355 0.600 -0.033) 2.430 12.401 ( -1.621 -3.000 0.092) 3.411 12.433 ( -0.911 -4.089 -0.932) 4.292 13.222 ( 2.699 3.780 2.683) 5.364 13.322 ( 1.114 -4.871 0.215) 5.001 13.356 ( -1.841 -0.948 4.284) 4.758 13.398 ( -1.268 -4.242 3.163) 5.442 15.150 ( 0.921 4.007 4.878) 6.380 15.214 ( -0.933 3.059 4.625) 5.623 15.220 ( 0.403 -0.996 5.504) 5.608 15.288 ( -1.686 -2.481 5.418) 6.193 16.317 ( 6.370 20.188 -7.201) 22.361 16.519 ( 4.184 6.879 -14.007) 16.156 16.862 ( -8.113 2.233 -8.170) 11.728 17.039 ( -8.391 -10.752 -13.119) 18.924 17.797 ( 6.194 4.047 -4.885) 8.867 17.909 ( 6.641 -5.217 -8.126) 11.720 18.116 ( -4.910 0.894 -6.844) 8.471 18.181 ( -3.622 -4.189 -9.027) 10.590 19.787 ( 0.895 4.950 7.989) 9.441 19.799 ( 0.605 3.065 7.553) 8.174 19.894 ( 0.665 -4.789 8.080) 9.416 19.944 ( -0.948 -8.208 7.115) 10.904 ======================= Grid point 122 (48/60) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( -2.840 7.113 -0.797) 7.701 2.255 ( 2.840 7.113 -0.797) 7.701 2.397 ( -2.432 -5.607 -3.602) 7.094 2.397 ( 2.432 -5.607 -3.602) 7.094 2.633 ( -8.309 7.235 8.245) 13.760 2.633 ( 8.309 7.235 8.245) 13.760 2.823 ( -2.490 -9.839 2.669) 10.495 2.823 ( 2.490 -9.839 2.669) 10.495 3.329 ( -5.297 9.448 5.261) 12.041 3.329 ( 5.297 9.448 5.261) 12.041 3.485 ( -5.975 -3.246 1.677) 7.004 3.485 ( 5.975 -3.246 1.677) 7.004 3.895 ( -2.504 6.067 0.297) 6.570 3.895 ( 2.504 6.067 0.297) 6.570 4.081 ( -2.738 -9.692 4.715) 11.121 4.081 ( 2.738 -9.692 4.715) 11.121 4.797 ( -3.717 8.557 0.849) 9.368 4.797 ( 3.717 8.557 0.849) 9.368 4.896 ( -7.572 1.402 -4.401) 8.869 4.896 ( 7.572 1.402 -4.401) 8.869 5.147 ( -2.499 10.216 -7.995) 13.211 5.147 ( 2.499 10.216 -7.995) 13.211 5.345 ( -1.229 -5.781 -7.770) 9.762 5.345 ( 1.229 -5.781 -7.770) 9.762 5.652 ( -5.121 17.693 1.730) 18.500 5.652 ( 5.121 17.693 1.730) 18.500 6.029 ( -4.229 -13.632 2.338) 14.463 6.029 ( 4.229 -13.632 2.338) 14.463 6.560 ( -2.003 10.192 -2.312) 10.641 6.560 ( 2.003 10.192 -2.312) 10.641 6.846 ( -1.263 -15.166 -3.199) 15.551 6.846 ( 1.263 -15.166 -3.199) 15.551 7.429 ( -1.994 5.518 -1.559) 6.071 7.429 ( 1.994 5.518 -1.559) 6.071 7.556 ( -1.390 -5.460 2.211) 6.053 7.556 ( 1.390 -5.460 2.211) 6.053 7.971 ( -1.671 3.853 -7.578) 8.664 7.971 ( 1.671 3.853 -7.578) 8.664 8.090 ( -1.504 -6.037 -8.965) 10.913 8.090 ( 1.504 -6.037 -8.965) 10.913 8.504 ( -2.289 1.222 -3.015) 3.978 8.504 ( 2.289 1.222 -3.015) 3.978 8.586 ( -2.039 -5.365 -3.689) 6.822 8.586 ( 2.039 -5.365 -3.689) 6.822 8.943 ( -2.243 3.217 0.721) 3.988 8.943 ( 2.243 3.217 0.721) 3.988 8.998 ( -1.982 -2.330 -0.056) 3.060 8.998 ( 1.982 -2.330 -0.056) 3.060 9.487 ( -5.058 3.892 3.393) 7.228 9.487 ( 5.058 3.892 3.393) 7.228 9.560 ( -5.754 -2.631 2.946) 6.980 9.560 ( 5.754 -2.631 2.946) 6.980 10.076 ( -3.834 7.223 3.968) 9.089 10.076 ( 3.834 7.223 3.968) 9.089 10.241 ( -1.818 -7.978 3.842) 9.040 10.241 ( 1.818 -7.978 3.842) 9.040 10.630 ( -4.200 7.459 -4.723) 9.777 10.630 ( 4.200 7.459 -4.723) 9.777 10.776 ( -6.840 -6.012 -3.506) 9.758 10.776 ( 6.840 -6.012 -3.506) 9.758 12.281 ( -2.771 4.752 1.782) 5.783 12.281 ( 2.771 4.752 1.782) 5.783 12.395 ( -1.876 -4.872 -1.658) 5.478 12.395 ( 1.876 -4.872 -1.658) 5.478 13.291 ( -3.343 1.362 3.770) 5.219 13.291 ( 3.343 1.362 3.770) 5.219 13.363 ( -1.846 -4.850 2.067) 5.585 13.363 ( 1.846 -4.850 2.067) 5.585 15.179 ( -1.680 4.308 4.702) 6.595 15.179 ( 1.680 4.308 4.702) 6.595 15.248 ( -1.810 -2.343 5.246) 6.024 15.248 ( 1.810 -2.343 5.246) 6.024 16.488 ( -8.012 20.913 -8.267) 23.873 16.488 ( 8.012 20.913 -8.267) 23.873 16.843 ( -7.608 -12.324 -12.281) 18.989 16.843 ( 7.608 -12.324 -12.281) 18.989 17.950 ( -6.494 4.865 -6.333) 10.293 17.950 ( 6.494 4.865 -6.333) 10.293 18.079 ( -5.089 -6.695 -8.641) 12.057 18.079 ( 5.089 -6.695 -8.641) 12.057 19.803 ( -0.372 4.181 7.801) 8.859 19.803 ( 0.372 4.181 7.801) 8.859 19.917 ( -1.388 -6.569 7.571) 10.119 19.917 ( 1.388 -6.569 7.571) 10.119 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 0.000 0.000 15.894) 15.894 2.387 ( 0.000 0.000 20.625) 20.625 2.414 ( 0.000 0.000 0.491) 0.491 2.470 ( 0.000 0.000 8.118) 8.118 2.473 ( 0.000 0.000 4.713) 4.713 2.624 ( 0.000 0.000 0.372) 0.372 2.627 ( 0.000 0.000 -7.304) 7.304 2.809 ( 0.000 0.000 -4.262) 4.262 2.855 ( 0.000 0.000 -3.300) 3.300 2.872 ( 0.000 0.000 -13.577) 13.577 3.059 ( 0.000 0.000 -7.298) 7.298 3.101 ( 0.000 0.000 -11.774) 11.774 3.664 ( 0.000 0.000 0.826) 0.826 3.735 ( 0.000 0.000 -5.048) 5.048 3.833 ( 0.000 0.000 5.180) 5.180 4.024 ( 0.000 0.000 -12.179) 12.179 4.357 ( 0.000 0.000 6.723) 6.723 4.494 ( 0.000 0.000 -9.598) 9.598 4.706 ( 0.000 0.000 15.033) 15.033 4.851 ( 0.000 0.000 -0.229) 0.229 4.907 ( 0.000 0.000 -4.719) 4.719 4.949 ( 0.000 0.000 -5.695) 5.695 5.189 ( 0.000 0.000 8.515) 8.515 5.303 ( 0.000 0.000 -0.662) 0.662 5.635 ( 0.000 0.000 5.328) 5.328 5.811 ( 0.000 0.000 18.891) 18.891 5.867 ( 0.000 0.000 -14.086) 14.086 6.048 ( 0.000 0.000 0.587) 0.587 6.603 ( 0.000 0.000 10.386) 10.386 6.781 ( 0.000 0.000 -7.064) 7.064 7.056 ( 0.000 0.000 4.102) 4.102 7.146 ( 0.000 0.000 -4.533) 4.533 7.366 ( 0.000 0.000 -7.784) 7.784 7.467 ( 0.000 0.000 -15.345) 15.345 7.636 ( 0.000 0.000 7.587) 7.587 7.753 ( 0.000 0.000 -1.801) 1.801 7.802 ( 0.000 0.000 -0.003) 0.003 7.839 ( 0.000 0.000 -1.581) 1.581 7.967 ( 0.000 0.000 -1.115) 1.115 8.005 ( 0.000 0.000 -4.108) 4.108 8.525 ( 0.000 0.000 -0.125) 0.125 8.567 ( 0.000 0.000 -4.164) 4.164 8.699 ( 0.000 0.000 2.835) 2.835 8.720 ( 0.000 0.000 5.941) 5.941 8.755 ( 0.000 0.000 -2.380) 2.380 8.840 ( 0.000 0.000 -5.474) 5.474 9.162 ( 0.000 0.000 -1.479) 1.479 9.166 ( 0.000 0.000 -2.025) 2.025 9.364 ( 0.000 0.000 5.172) 5.172 9.467 ( 0.000 0.000 -4.470) 4.470 9.500 ( 0.000 0.000 5.982) 5.982 9.651 ( 0.000 0.000 -8.726) 8.726 9.748 ( 0.000 0.000 1.025) 1.025 9.768 ( 0.000 0.000 -0.873) 0.873 10.344 ( 0.000 0.000 2.659) 2.659 10.367 ( 0.000 0.000 0.313) 0.313 10.779 ( 0.000 0.000 3.482) 3.482 10.857 ( 0.000 0.000 -4.058) 4.058 10.964 ( 0.000 0.000 9.745) 9.745 11.026 ( 0.000 0.000 4.522) 4.522 12.015 ( 0.000 0.000 -5.388) 5.388 12.018 ( 0.000 0.000 -6.205) 6.205 12.278 ( 0.000 0.000 8.567) 8.567 12.435 ( 0.000 0.000 -6.330) 6.330 13.383 ( 0.000 0.000 5.107) 5.107 13.475 ( 0.000 0.000 -3.372) 3.372 14.080 ( 0.000 0.000 3.444) 3.444 14.169 ( 0.000 0.000 -5.038) 5.038 14.891 ( 0.000 0.000 0.595) 0.595 14.900 ( 0.000 0.000 -0.264) 0.264 14.911 ( 0.000 0.000 0.392) 0.392 14.918 ( 0.000 0.000 -0.267) 0.267 15.439 ( 0.000 0.000 4.298) 4.298 15.474 ( 0.000 0.000 1.477) 1.477 16.728 ( 0.000 0.000 8.328) 8.328 17.007 ( 0.000 0.000 -17.985) 17.985 17.830 ( 0.000 0.000 3.349) 3.349 17.925 ( 0.000 0.000 -5.447) 5.447 18.225 ( 0.000 0.000 -1.816) 1.816 18.239 ( 0.000 0.000 -2.656) 2.656 19.764 ( 0.000 0.000 5.101) 5.101 19.818 ( 0.000 0.000 0.252) 0.252 20.290 ( 0.000 0.000 6.277) 6.277 20.404 ( 0.000 0.000 -4.816) 4.816 ======================= Grid point 141 (50/60) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( -2.762 0.000 10.023) 10.397 2.285 ( -9.415 0.000 3.343) 9.991 2.317 ( -5.997 0.000 0.154) 5.999 2.330 ( -13.197 0.000 1.906) 13.334 2.548 ( 7.360 0.000 10.372) 12.718 2.613 ( 8.988 0.000 7.125) 11.469 2.712 ( 4.930 0.000 -2.188) 5.394 2.766 ( 2.016 0.000 0.702) 2.135 2.991 ( 4.728 0.000 -3.398) 5.823 3.043 ( -1.060 0.000 -7.305) 7.382 3.091 ( -1.478 0.000 -11.251) 11.347 3.109 ( 7.846 0.000 -7.837) 11.090 3.768 ( 5.963 0.000 0.160) 5.965 3.772 ( 6.738 0.000 -0.031) 6.738 3.803 ( -1.337 0.000 2.137) 2.521 3.951 ( -5.828 0.000 -11.001) 12.449 4.357 ( 0.025 0.000 4.464) 4.464 4.447 ( -3.911 0.000 -6.849) 7.886 4.801 ( 7.631 0.000 13.654) 15.642 4.831 ( -1.748 0.000 -0.642) 1.862 4.864 ( -3.281 0.000 -2.856) 4.350 4.988 ( 2.031 0.000 -1.270) 2.395 5.158 ( -1.342 0.000 5.181) 5.352 5.265 ( -3.889 0.000 -3.591) 5.293 5.621 ( -0.404 0.000 1.128) 1.198 5.800 ( -5.736 0.000 -12.897) 14.115 5.873 ( 5.352 0.000 19.858) 20.566 6.056 ( -0.279 0.000 6.988) 6.994 6.590 ( -0.371 0.000 4.050) 4.067 6.728 ( -4.470 0.000 -7.530) 8.757 7.084 ( 2.213 0.000 2.659) 3.459 7.146 ( -0.185 0.000 -3.315) 3.320 7.384 ( 1.565 0.000 -8.511) 8.653 7.459 ( -0.963 0.000 -14.179) 14.211 7.650 ( 1.276 0.000 7.314) 7.424 7.739 ( -1.732 0.000 2.642) 3.160 7.794 ( 0.170 0.000 -3.016) 3.021 7.835 ( -0.639 0.000 -2.829) 2.901 7.992 ( 2.036 0.000 -1.048) 2.290 8.022 ( 1.149 0.000 -3.612) 3.790 8.530 ( 0.456 0.000 -0.480) 0.662 8.559 ( -0.675 0.000 -3.154) 3.226 8.710 ( 0.891 0.000 1.736) 1.952 8.724 ( 0.517 0.000 4.540) 4.569 8.749 ( -0.592 0.000 -1.747) 1.844 8.809 ( -2.557 0.000 -3.629) 4.440 9.181 ( 3.368 0.000 1.993) 3.913 9.260 ( 5.716 0.000 -5.686) 8.062 9.382 ( 1.556 0.000 3.911) 4.209 9.448 ( -3.674 0.000 5.298) 6.447 9.456 ( -1.079 0.000 -2.968) 3.159 9.595 ( -4.789 0.000 -8.914) 10.119 9.746 ( -0.131 0.000 0.626) 0.640 9.760 ( -0.632 0.000 -0.723) 0.960 10.327 ( -1.199 0.000 2.274) 2.571 10.346 ( -1.719 0.000 0.329) 1.750 10.845 ( 5.071 0.000 2.891) 5.837 10.903 ( 3.179 0.000 -2.674) 4.154 10.974 ( 0.826 0.000 8.875) 8.914 11.017 ( -0.778 0.000 5.194) 5.251 12.016 ( 0.106 0.000 -5.477) 5.478 12.019 ( 0.027 0.000 -6.037) 6.037 12.261 ( -0.877 0.000 6.447) 6.507 12.374 ( -4.837 0.000 -4.276) 6.456 13.435 ( 4.037 0.000 4.116) 5.766 13.501 ( 1.762 0.000 -1.902) 2.593 14.049 ( -2.151 0.000 2.040) 2.964 14.110 ( -4.506 0.000 -3.616) 5.777 14.893 ( 0.189 0.000 0.564) 0.595 14.900 ( -0.004 0.000 -0.092) 0.092 14.911 ( 0.010 0.000 0.253) 0.253 14.917 ( -0.124 0.000 -0.278) 0.304 15.500 ( 5.275 0.000 5.598) 7.692 15.554 ( 5.272 0.000 1.001) 5.366 16.696 ( -1.769 0.000 4.141) 4.503 16.904 ( -8.453 0.000 -15.262) 17.446 17.868 ( 3.278 0.000 3.058) 4.483 17.950 ( 1.453 0.000 -4.306) 4.545 18.201 ( -1.461 0.000 -1.757) 2.285 18.229 ( -1.232 0.000 -3.921) 4.110 19.787 ( 1.807 0.000 4.542) 4.888 19.826 ( 0.489 0.000 0.987) 1.101 20.293 ( 0.455 0.000 4.823) 4.844 20.375 ( -2.441 0.000 -3.125) 3.965 ======================= Grid point 142 (51/60) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( -0.690 0.000 -1.957) 2.075 2.168 ( 0.690 0.000 -1.957) 2.075 2.220 ( -2.456 0.000 4.065) 4.749 2.220 ( 2.456 0.000 4.065) 4.749 2.729 ( -6.891 0.000 12.523) 14.294 2.729 ( 6.891 0.000 12.523) 14.294 2.754 ( -2.430 0.000 4.528) 5.138 2.754 ( 2.430 0.000 4.528) 5.138 3.043 ( -1.799 0.000 -8.910) 9.090 3.043 ( 1.799 0.000 -8.910) 9.090 3.102 ( -5.685 0.000 -10.239) 11.711 3.102 ( 5.685 0.000 -10.239) 11.711 3.831 ( -4.220 0.000 -5.894) 7.250 3.831 ( 4.220 0.000 -5.894) 7.250 3.875 ( -1.283 0.000 3.660) 3.878 3.875 ( 1.283 0.000 3.660) 3.878 4.370 ( -2.097 0.000 -1.399) 2.521 4.370 ( 2.097 0.000 -1.399) 2.521 4.811 ( -0.989 0.000 -1.476) 1.777 4.811 ( 0.989 0.000 -1.476) 1.777 4.958 ( -5.372 0.000 8.649) 10.181 4.958 ( 5.372 0.000 8.649) 10.181 5.176 ( -3.190 0.000 -1.421) 3.492 5.176 ( 3.190 0.000 -1.421) 3.492 5.669 ( -5.182 0.000 -8.308) 9.792 5.669 ( 5.182 0.000 -8.308) 9.792 5.998 ( -5.196 0.000 16.891) 17.672 5.998 ( 5.196 0.000 16.891) 17.672 6.627 ( -3.971 0.000 -5.524) 6.803 6.627 ( 3.971 0.000 -5.524) 6.803 7.128 ( -1.599 0.000 -0.410) 1.651 7.128 ( 1.599 0.000 -0.410) 1.651 7.425 ( -2.024 0.000 -11.101) 11.284 7.425 ( 2.024 0.000 -11.101) 11.284 7.690 ( -2.393 0.000 6.141) 6.591 7.690 ( 2.393 0.000 6.141) 6.591 7.813 ( -1.224 0.000 -4.134) 4.311 7.813 ( 1.224 0.000 -4.134) 4.311 8.029 ( -0.869 0.000 -2.153) 2.321 8.029 ( 0.869 0.000 -2.153) 2.321 8.543 ( -0.740 0.000 -1.556) 1.723 8.543 ( 0.740 0.000 -1.556) 1.723 8.731 ( -0.981 0.000 -0.174) 0.996 8.731 ( 0.981 0.000 -0.174) 0.996 8.752 ( -2.253 0.000 0.675) 2.352 8.752 ( 2.253 0.000 0.675) 2.352 9.277 ( -4.443 0.000 2.428) 5.063 9.277 ( 4.443 0.000 2.428) 5.063 9.422 ( -1.953 0.000 0.621) 2.050 9.422 ( 1.953 0.000 0.621) 2.050 9.471 ( -5.978 0.000 -6.608) 8.911 9.471 ( 5.978 0.000 -6.608) 8.911 9.748 ( -0.388 0.000 -0.203) 0.438 9.748 ( 0.388 0.000 -0.203) 0.438 10.316 ( -0.554 0.000 1.179) 1.303 10.316 ( 0.554 0.000 1.179) 1.303 10.930 ( -1.618 0.000 0.516) 1.699 10.930 ( 1.618 0.000 0.516) 1.699 10.996 ( -1.126 0.000 6.937) 7.027 10.996 ( 1.126 0.000 6.937) 7.027 12.018 ( -0.071 0.000 -5.718) 5.719 12.018 ( 0.071 0.000 -5.718) 5.719 12.279 ( -3.052 0.000 0.966) 3.201 12.279 ( 3.052 0.000 0.966) 3.201 13.508 ( -1.793 0.000 1.504) 2.341 13.508 ( 1.793 0.000 1.504) 2.341 14.034 ( -1.582 0.000 -0.983) 1.862 14.034 ( 1.582 0.000 -0.983) 1.862 14.898 ( -0.228 0.000 0.385) 0.448 14.898 ( 0.228 0.000 0.385) 0.448 14.913 ( -0.198 0.000 -0.165) 0.258 14.913 ( 0.198 0.000 -0.165) 0.258 15.600 ( -2.153 0.000 4.323) 4.830 15.600 ( 2.153 0.000 4.323) 4.830 16.729 ( -5.867 0.000 -6.881) 9.043 16.729 ( 5.867 0.000 -6.881) 9.043 17.941 ( -2.632 0.000 0.495) 2.678 17.941 ( 2.632 0.000 0.495) 2.678 18.196 ( -1.219 0.000 -4.085) 4.263 18.196 ( 1.219 0.000 -4.085) 4.263 19.822 ( -1.066 0.000 2.892) 3.082 19.822 ( 1.066 0.000 2.892) 3.082 20.320 ( -2.173 0.000 0.923) 2.361 20.320 ( 2.173 0.000 0.923) 2.361 ======================= Grid point 145 (52/60) ======================= q-point: ( 0.00 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 0.000 3.052 8.426) 8.962 2.392 ( 0.000 1.890 15.628) 15.742 2.432 ( 0.000 0.806 14.835) 14.857 2.519 ( 0.000 5.724 0.530) 5.749 2.587 ( 0.000 -0.836 0.807) 1.162 2.593 ( 0.000 7.487 0.532) 7.506 2.722 ( 0.000 4.903 -9.303) 10.516 2.828 ( 0.000 1.249 -8.709) 8.798 2.890 ( 0.000 5.136 -3.507) 6.219 2.951 ( 0.000 10.458 -1.860) 10.623 3.261 ( 0.000 13.661 -5.672) 14.791 3.285 ( 0.000 14.335 -7.993) 16.413 3.661 ( 0.000 -0.119 1.594) 1.598 3.671 ( 0.000 -4.376 2.380) 4.981 3.932 ( 0.000 10.639 -3.628) 11.241 3.999 ( 0.000 0.552 -9.680) 9.696 4.435 ( 0.000 6.700 3.528) 7.572 4.538 ( 0.000 3.596 -8.533) 9.260 4.621 ( 0.000 -7.301 14.326) 16.079 4.808 ( 0.000 -4.669 -4.128) 6.232 4.928 ( 0.000 1.492 -2.928) 3.287 4.953 ( 0.000 1.764 -0.284) 1.787 5.200 ( 0.000 0.332 3.684) 3.699 5.287 ( 0.000 -1.281 -1.863) 2.261 5.489 ( 0.000 -8.385 12.783) 15.287 5.805 ( 0.000 -3.763 -13.446) 13.962 5.975 ( 0.000 10.570 12.934) 16.704 6.154 ( 0.000 7.743 -0.058) 7.743 6.529 ( 0.000 -6.694 10.398) 12.366 6.713 ( 0.000 -6.525 -7.628) 10.038 7.072 ( 0.000 1.041 3.772) 3.914 7.168 ( 0.000 2.043 -4.291) 4.753 7.282 ( 0.000 -7.229 -7.484) 10.405 7.367 ( 0.000 -7.882 -12.031) 14.383 7.673 ( 0.000 2.419 6.374) 6.818 7.761 ( 0.000 0.069 1.326) 1.328 7.809 ( 0.000 -0.210 -4.547) 4.552 7.814 ( 0.000 -1.380 -1.936) 2.377 7.971 ( 0.000 1.341 -0.001) 1.341 8.027 ( 0.000 1.488 -4.856) 5.079 8.513 ( 0.000 -1.460 -0.513) 1.548 8.545 ( 0.000 -2.391 -3.899) 4.574 8.695 ( 0.000 -1.266 4.766) 4.931 8.792 ( 0.000 6.458 2.044) 6.774 8.798 ( 0.000 1.900 -3.470) 3.956 8.831 ( 0.000 0.272 -3.210) 3.222 9.121 ( 0.000 -1.857 0.375) 1.894 9.146 ( 0.000 -0.252 -1.965) 1.981 9.414 ( 0.000 -6.725 3.768) 7.709 9.434 ( 0.000 1.799 2.805) 3.333 9.559 ( 0.000 -2.686 -1.935) 3.310 9.591 ( 0.000 8.130 -3.708) 8.936 9.826 ( 0.000 5.007 2.171) 5.457 9.897 ( 0.000 10.873 -4.799) 11.885 10.250 ( 0.000 -6.871 2.543) 7.326 10.285 ( 0.000 -5.475 -0.914) 5.551 10.727 ( 0.000 -4.698 3.093) 5.625 10.772 ( 0.000 -5.954 -0.736) 5.999 10.904 ( 0.000 -5.480 10.831) 12.139 11.044 ( 0.000 -0.832 -2.053) 2.215 12.089 ( 0.000 5.696 -3.484) 6.677 12.104 ( 0.000 6.222 -3.355) 7.069 12.302 ( 0.000 2.926 5.979) 6.657 12.432 ( 0.000 0.012 -5.642) 5.642 13.351 ( 0.000 -3.084 5.414) 6.231 13.450 ( 0.000 -2.402 -3.785) 4.483 13.844 ( 0.000 -16.334 2.669) 16.551 13.888 ( 0.000 -17.936 -1.301) 17.983 14.977 ( 0.000 5.892 1.451) 6.068 14.992 ( 0.000 6.468 0.030) 6.468 15.196 ( 0.000 22.667 1.006) 22.689 15.249 ( 0.000 21.801 -3.749) 22.121 15.449 ( 0.000 3.441 2.297) 4.137 15.466 ( 0.000 -0.575 1.735) 1.828 16.750 ( 0.000 2.037 7.160) 7.444 17.008 ( 0.000 -0.076 -17.128) 17.129 17.799 ( 0.000 -2.808 3.363) 4.381 17.895 ( 0.000 -2.864 -5.498) 6.199 18.205 ( 0.000 -1.859 -2.270) 2.934 18.209 ( 0.000 -2.674 -2.222) 3.477 19.775 ( 0.000 1.053 4.802) 4.916 19.821 ( 0.000 0.420 0.564) 0.703 20.247 ( 0.000 -3.977 5.878) 7.097 20.344 ( 0.000 -5.378 -3.582) 6.462 ======================= Grid point 146 (53/60) ======================= q-point: ( 0.25 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( -8.819 -0.698 2.162) 9.107 2.285 ( -9.952 -0.094 4.985) 11.131 2.381 ( -2.899 8.699 6.645) 11.324 2.453 ( -4.102 4.670 -0.949) 6.288 2.539 ( 6.797 2.527 10.725) 12.947 2.633 ( 3.867 4.209 4.818) 7.476 2.771 ( 2.285 5.671 -3.583) 7.086 2.846 ( 1.308 5.516 -2.441) 6.172 3.030 ( 4.922 4.286 -2.285) 6.915 3.079 ( 6.105 2.274 -4.435) 7.881 3.253 ( -0.440 10.303 -5.320) 11.604 3.262 ( -1.970 12.034 -6.811) 13.968 3.672 ( 3.135 -1.462 3.864) 5.187 3.748 ( 3.325 -0.227 -1.897) 3.835 3.934 ( 1.927 9.415 -2.231) 9.866 3.992 ( 0.388 5.313 -7.185) 8.945 4.428 ( -0.749 6.022 1.833) 6.339 4.494 ( -3.769 4.071 -6.687) 8.689 4.705 ( 5.742 -7.494 10.752) 14.309 4.807 ( -0.698 -3.852 -3.147) 5.023 4.892 ( -0.799 2.039 2.103) 3.036 4.982 ( 1.110 0.771 1.963) 2.383 5.179 ( -0.990 1.494 2.369) 2.970 5.260 ( -2.420 -0.571 -4.784) 5.391 5.511 ( 1.782 -7.530 6.269) 9.958 5.732 ( -6.021 -4.453 -10.823) 13.161 6.002 ( 2.714 9.330 13.861) 16.927 6.144 ( -1.335 7.086 5.461) 9.045 6.533 ( 0.916 -5.221 4.054) 6.673 6.671 ( -3.545 -5.446 -7.569) 9.976 7.099 ( 2.143 0.985 2.626) 3.530 7.166 ( -0.370 1.795 -2.795) 3.343 7.288 ( 0.680 -7.969 -8.203) 11.457 7.350 ( -1.451 -8.441 -11.379) 14.242 7.682 ( 0.850 2.135 6.055) 6.476 7.743 ( -1.465 0.117 2.928) 3.275 7.811 ( 0.193 0.623 -4.566) 4.613 7.820 ( 0.238 -1.217 -3.360) 3.582 8.000 ( 2.158 1.009 -0.933) 2.559 8.033 ( 0.558 1.103 -3.843) 4.037 8.522 ( 0.857 -1.188 -0.645) 1.600 8.550 ( 0.187 -1.432 -3.460) 3.749 8.692 ( 0.019 -1.731 3.339) 3.761 8.761 ( -2.246 1.108 -2.169) 3.313 8.799 ( -0.265 3.706 0.185) 3.720 8.815 ( -1.107 2.335 -0.807) 2.707 9.151 ( 2.734 -2.018 1.461) 3.699 9.196 ( 3.182 -3.773 -2.785) 5.667 9.390 ( -1.095 -3.594 3.798) 5.343 9.450 ( 1.296 0.971 0.696) 1.763 9.507 ( -3.864 0.286 -0.924) 3.983 9.566 ( -2.665 5.353 -4.024) 7.208 9.842 ( 1.601 6.603 1.382) 6.933 9.892 ( -0.204 10.843 -3.513) 11.399 10.234 ( -1.113 -6.828 2.023) 7.208 10.264 ( -1.818 -5.423 -0.946) 5.797 10.784 ( 4.416 -5.495 3.731) 7.976 10.832 ( 4.521 -4.812 -0.584) 6.628 10.900 ( -0.340 -6.471 9.652) 11.626 11.017 ( -2.490 -2.069 -1.355) 3.509 12.103 ( 1.284 6.628 -3.337) 7.531 12.123 ( 1.559 7.744 -4.335) 9.010 12.273 ( -1.981 1.812 5.278) 5.922 12.376 ( -4.643 0.427 -4.101) 6.209 13.404 ( 4.242 -2.891 4.431) 6.781 13.477 ( 1.872 -2.199 -2.226) 3.646 13.820 ( -1.765 -16.206 1.915) 16.413 13.855 ( -2.701 -17.016 -1.128) 17.266 14.977 ( 0.012 5.909 1.293) 6.049 14.987 ( -0.396 6.330 0.317) 6.350 15.157 ( -1.992 17.487 0.415) 17.605 15.189 ( -3.584 18.123 -2.571) 18.652 15.524 ( 7.119 3.961 5.758) 9.976 15.598 ( 6.845 6.312 -0.960) 9.360 16.711 ( -2.255 1.412 3.300) 4.239 16.906 ( -8.313 0.064 -14.800) 16.975 17.842 ( 3.646 -2.400 3.151) 5.383 17.926 ( 1.940 -2.236 -4.483) 5.372 18.171 ( -1.979 -2.754 -1.664) 3.778 18.199 ( -1.499 -2.659 -3.923) 4.970 19.796 ( 1.674 0.905 4.320) 4.720 19.830 ( 0.530 0.446 1.206) 1.391 20.249 ( 0.405 -3.992 4.620) 6.119 20.320 ( -2.074 -4.983 -2.178) 5.821 ======================= Grid point 147 (54/60) ======================= q-point: (-0.50 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( -0.343 -0.752 -0.892) 1.216 2.154 ( 0.343 -0.752 -0.892) 1.216 2.380 ( -2.147 10.621 3.607) 11.420 2.380 ( 2.147 10.621 3.607) 11.420 2.707 ( -3.257 -0.283 9.426) 9.977 2.707 ( 3.257 -0.283 9.426) 9.977 2.781 ( -2.874 2.750 1.360) 4.203 2.781 ( 2.874 2.750 1.360) 4.203 3.117 ( -1.798 3.661 -6.153) 7.382 3.117 ( 1.798 3.661 -6.153) 7.382 3.236 ( -1.295 10.703 -6.694) 12.690 3.236 ( 1.295 10.703 -6.694) 12.690 3.745 ( -2.452 0.301 -0.159) 2.475 3.745 ( 2.452 0.301 -0.159) 2.475 4.008 ( -1.573 8.255 -0.943) 8.456 4.008 ( 1.573 8.255 -0.943) 8.456 4.421 ( -1.521 4.470 -2.771) 5.475 4.421 ( 1.521 4.470 -2.771) 5.475 4.775 ( -1.856 -4.172 -0.430) 4.587 4.775 ( 1.856 -4.172 -0.430) 4.587 4.953 ( -4.073 0.687 8.646) 9.582 4.953 ( 4.073 0.687 8.646) 9.582 5.195 ( -2.765 1.220 -2.328) 3.815 5.195 ( 2.765 1.220 -2.328) 3.815 5.591 ( -6.070 -5.979 -5.801) 10.308 5.591 ( 6.070 -5.979 -5.801) 10.308 6.083 ( -4.128 7.212 13.278) 15.664 6.083 ( 4.128 7.212 13.278) 15.664 6.586 ( -3.823 -4.069 -5.027) 7.513 6.586 ( 3.823 -4.069 -5.027) 7.513 7.144 ( -1.705 1.153 0.055) 2.059 7.144 ( 1.705 1.153 0.055) 2.059 7.314 ( -1.672 -8.700 -9.780) 13.196 7.314 ( 1.672 -8.700 -9.780) 13.196 7.708 ( -1.541 1.151 4.927) 5.289 7.708 ( 1.541 1.151 4.927) 5.289 7.817 ( -0.367 -0.084 -4.534) 4.549 7.817 ( 0.367 -0.084 -4.534) 4.549 8.036 ( -0.765 0.810 -2.326) 2.579 8.036 ( 0.765 0.810 -2.326) 2.579 8.543 ( -0.838 -0.671 -1.805) 2.100 8.543 ( 0.838 -0.671 -1.805) 2.100 8.711 ( -1.909 -1.897 -0.316) 2.709 8.711 ( 1.909 -1.897 -0.316) 2.709 8.798 ( -0.354 3.664 0.723) 3.751 8.798 ( 0.354 3.664 0.723) 3.751 9.212 ( -2.022 -5.443 0.799) 5.861 9.212 ( 2.022 -5.443 0.799) 5.861 9.418 ( -3.699 -0.656 -0.693) 3.820 9.418 ( 3.699 -0.656 -0.693) 3.820 9.497 ( -3.041 3.899 -1.519) 5.173 9.497 ( 3.041 3.899 -1.519) 5.173 9.880 ( -1.345 9.861 -0.791) 9.984 9.880 ( 1.345 9.861 -0.791) 9.984 10.228 ( -0.909 -6.246 0.259) 6.317 10.228 ( 0.909 -6.246 0.259) 6.317 10.864 ( -2.281 -5.654 5.204) 8.015 10.864 ( 2.281 -5.654 5.204) 8.015 10.943 ( -4.226 -4.781 0.649) 6.414 10.943 ( 4.226 -4.781 0.649) 6.414 12.135 ( -1.123 9.193 -4.060) 10.112 12.135 ( 1.123 9.193 -4.060) 10.112 12.277 ( -3.336 0.014 0.769) 3.424 12.277 ( 3.336 0.014 0.769) 3.424 13.484 ( -2.067 -2.182 1.664) 3.435 13.484 ( 2.067 -2.182 1.664) 3.435 13.805 ( -1.090 -16.262 -0.154) 16.299 13.805 ( 1.090 -16.262 -0.154) 16.299 14.979 ( -0.266 6.057 0.865) 6.124 14.979 ( 0.266 6.057 0.865) 6.124 15.142 ( -0.710 15.725 -0.856) 15.765 15.142 ( 0.710 15.725 -0.856) 15.765 15.652 ( -2.744 6.549 3.466) 7.902 15.652 ( 2.744 6.549 3.466) 7.902 16.735 ( -5.565 0.489 -7.154) 9.077 16.735 ( 5.565 0.489 -7.154) 9.077 17.922 ( -2.817 -1.702 0.571) 3.340 17.922 ( 2.817 -1.702 0.571) 3.340 18.160 ( -1.344 -3.275 -4.141) 5.448 18.160 ( 1.344 -3.275 -4.141) 5.448 19.828 ( -0.933 0.613 2.880) 3.089 19.828 ( 0.933 0.613 2.880) 3.089 20.273 ( -1.878 -4.297 1.254) 4.855 20.273 ( 1.878 -4.297 1.254) 4.855 ======================= Grid point 150 (55/60) ======================= q-point: ( 0.00 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 0.000 -0.355 3.800) 3.816 2.435 ( 0.000 0.596 3.602) 3.651 2.479 ( 0.000 1.504 12.398) 12.488 2.553 ( 0.000 0.738 5.126) 5.179 2.635 ( 0.000 2.855 1.880) 3.419 2.738 ( 0.000 7.031 -1.971) 7.302 2.798 ( 0.000 3.739 -8.738) 9.504 2.832 ( 0.000 0.097 -10.592) 10.593 3.150 ( 0.000 13.530 9.163) 16.341 3.300 ( 0.000 20.497 -0.383) 20.501 3.390 ( 0.000 1.382 -1.628) 2.135 3.418 ( 0.000 -3.803 -6.493) 7.524 3.621 ( 0.000 -0.645 1.797) 1.909 3.656 ( 0.000 -0.669 0.105) 0.677 4.238 ( 0.000 20.497 -1.208) 20.533 4.306 ( 0.000 17.142 -1.183) 17.183 4.392 ( 0.000 -12.547 15.203) 19.712 4.550 ( 0.000 2.919 -5.085) 5.863 4.667 ( 0.000 7.426 -7.144) 10.305 4.732 ( 0.000 1.837 -9.388) 9.566 4.970 ( 0.000 3.108 -1.612) 3.502 5.050 ( 0.000 7.813 -1.738) 8.004 5.154 ( 0.000 -4.992 -1.679) 5.267 5.263 ( 0.000 -0.771 -4.455) 4.521 5.400 ( 0.000 1.973 18.436) 18.541 5.745 ( 0.000 -1.642 -12.519) 12.626 6.191 ( 0.000 7.612 11.285) 13.613 6.329 ( 0.000 8.238 2.777) 8.693 6.355 ( 0.000 -7.081 7.327) 10.189 6.510 ( 0.000 -12.314 -9.287) 15.424 7.027 ( 0.000 -7.640 1.419) 7.771 7.087 ( 0.000 -10.997 -4.853) 12.020 7.237 ( 0.000 4.846 -4.694) 6.747 7.253 ( 0.000 0.344 -5.117) 5.129 7.703 ( 0.000 0.190 3.527) 3.532 7.733 ( 0.000 -3.199 3.024) 4.402 7.784 ( 0.000 -1.659 -4.667) 4.953 7.807 ( 0.000 0.072 -3.789) 3.790 8.021 ( 0.000 2.147 -1.759) 2.776 8.037 ( 0.000 -1.373 -3.603) 3.856 8.458 ( 0.000 -5.265 -2.520) 5.838 8.460 ( 0.000 -2.715 -1.856) 3.289 8.646 ( 0.000 -3.678 2.474) 4.432 8.730 ( 0.000 -5.595 -5.022) 7.518 8.907 ( 0.000 2.999 1.401) 3.310 8.924 ( 0.000 4.361 -0.037) 4.361 9.103 ( 0.000 -1.238 1.763) 2.154 9.132 ( 0.000 -2.896 -1.043) 3.078 9.291 ( 0.000 -1.195 2.130) 2.442 9.334 ( 0.000 -2.597 -2.001) 3.278 9.682 ( 0.000 8.825 4.483) 9.899 9.767 ( 0.000 8.103 -3.236) 8.725 9.929 ( 0.000 3.674 8.623) 9.374 10.119 ( 0.000 1.599 -6.739) 6.926 10.194 ( 0.000 10.546 -0.450) 10.556 10.245 ( 0.000 2.706 -2.981) 4.026 10.573 ( 0.000 -10.148 5.123) 11.367 10.628 ( 0.000 -7.738 -0.132) 7.740 10.767 ( 0.000 -6.738 9.374) 11.545 10.962 ( 0.000 -6.661 -8.013) 10.419 12.196 ( 0.000 2.884 2.547) 3.847 12.201 ( 0.000 4.278 0.073) 4.278 12.399 ( 0.000 4.421 -0.644) 4.468 12.440 ( 0.000 0.252 -3.257) 3.267 13.264 ( 0.000 -4.365 5.165) 6.763 13.367 ( 0.000 -5.481 -4.559) 7.129 13.555 ( 0.000 -9.404 2.901) 9.841 13.587 ( 0.000 -9.916 -0.027) 9.916 15.119 ( 0.000 6.827 3.005) 7.459 15.151 ( 0.000 7.710 0.281) 7.715 15.368 ( 0.000 -1.382 4.631) 4.833 15.425 ( 0.000 -1.455 0.056) 1.456 15.721 ( 0.000 23.832 2.307) 23.943 15.845 ( 0.000 23.393 -9.660) 25.309 16.806 ( 0.000 2.915 3.543) 4.588 16.991 ( 0.000 -2.065 -13.682) 13.837 17.726 ( 0.000 -3.632 2.460) 4.387 17.809 ( 0.000 -4.997 -5.209) 7.218 18.139 ( 0.000 -3.586 -1.489) 3.883 18.152 ( 0.000 -2.982 -3.134) 4.326 19.813 ( 0.000 2.748 4.004) 4.856 19.841 ( 0.000 1.682 1.406) 2.192 20.137 ( 0.000 -6.048 4.916) 7.794 20.200 ( 0.000 -7.844 -1.000) 7.908 ======================= Grid point 151 (56/60) ======================= q-point: ( 0.25 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -8.660 0.948 1.523) 8.844 2.283 ( -10.730 0.606 1.676) 10.877 2.439 ( -0.354 -1.915 2.295) 3.010 2.472 ( -1.539 -1.306 -0.877) 2.201 2.608 ( 2.802 3.712 10.462) 11.449 2.808 ( 1.838 2.494 -7.372) 7.997 2.875 ( -0.052 8.061 5.347) 9.673 2.979 ( 2.622 3.648 -2.852) 5.322 3.148 ( 3.214 2.680 0.842) 4.269 3.208 ( -3.077 8.309 -1.326) 8.959 3.374 ( -0.123 7.519 -0.613) 7.545 3.375 ( -1.014 4.416 -1.581) 4.799 3.750 ( 6.446 3.133 1.721) 7.371 3.769 ( 7.569 1.297 -0.520) 7.697 4.275 ( 2.901 21.016 0.083) 21.215 4.310 ( 0.688 19.985 0.524) 20.004 4.476 ( 6.454 -11.354 8.565) 15.618 4.537 ( -1.290 2.324 -4.153) 4.931 4.630 ( -2.724 6.584 -3.942) 8.143 4.724 ( -1.210 0.390 -7.672) 7.777 4.939 ( -0.756 2.627 0.772) 2.841 5.062 ( -0.650 7.213 2.380) 7.623 5.156 ( 0.712 -5.206 -5.949) 7.937 5.240 ( -1.969 -1.853 -5.037) 5.717 5.421 ( 1.996 2.144 10.613) 11.010 5.660 ( -6.991 -1.379 -9.509) 11.883 6.205 ( 1.445 7.489 11.737) 13.998 6.302 ( -1.826 4.593 8.987) 10.257 6.400 ( 3.016 -3.223 -0.198) 4.418 6.500 ( -1.031 -10.092 -8.267) 13.087 7.039 ( 0.879 -8.802 0.199) 8.848 7.077 ( -0.836 -10.859 -4.140) 11.652 7.238 ( 0.101 4.691 -4.748) 6.675 7.247 ( -0.391 1.795 -5.085) 5.407 7.706 ( 0.248 -0.608 3.721) 3.778 7.727 ( -0.548 -2.304 3.858) 4.527 7.793 ( 0.654 -0.999 -4.854) 4.999 7.814 ( 0.268 -0.001 -4.389) 4.398 8.026 ( 0.595 0.354 -2.148) 2.257 8.040 ( 0.280 -1.717 -3.580) 3.980 8.463 ( 1.085 -4.008 -1.001) 4.271 8.484 ( 1.132 -4.035 -3.036) 5.175 8.636 ( -0.655 -3.898 1.447) 4.209 8.696 ( -2.824 -5.439 -3.863) 7.245 8.895 ( -0.855 3.436 1.082) 3.703 8.905 ( -1.342 4.699 0.233) 4.892 9.085 ( -0.918 -3.754 1.287) 4.073 9.106 ( -1.647 -5.062 -0.609) 5.358 9.352 ( 4.853 1.322 2.369) 5.560 9.400 ( 5.169 0.177 -2.069) 5.571 9.623 ( -4.856 6.453 4.145) 9.078 9.701 ( -5.690 5.943 -2.889) 8.720 9.967 ( 3.569 4.767 7.331) 9.444 10.131 ( 1.039 0.142 -3.823) 3.964 10.155 ( -2.769 11.040 -0.866) 11.415 10.233 ( -1.450 3.204 -4.317) 5.568 10.626 ( 4.144 -9.390 5.775) 11.776 10.686 ( 3.482 -8.566 1.321) 9.341 10.768 ( 0.729 -5.407 5.822) 7.978 10.921 ( -3.487 -6.494 -6.581) 9.881 12.218 ( 2.154 3.086 1.744) 4.148 12.231 ( 2.505 3.425 0.543) 4.278 12.367 ( -2.714 5.126 -1.140) 5.911 12.401 ( -3.298 1.496 -2.982) 4.691 13.319 ( 4.565 -4.628 4.579) 7.951 13.404 ( 2.968 -5.120 -3.382) 6.816 13.526 ( -2.544 -9.616 2.922) 10.367 13.562 ( -2.207 -9.683 -0.387) 9.939 15.120 ( 0.129 6.918 2.628) 7.401 15.142 ( -0.697 7.546 0.709) 7.611 15.345 ( -1.356 1.224 3.276) 3.751 15.382 ( -2.929 1.358 0.228) 3.237 15.810 ( 7.090 21.165 2.693) 22.483 15.920 ( 4.864 20.924 -7.527) 22.762 16.744 ( -4.099 1.223 1.092) 4.415 16.893 ( -7.971 -1.891 -12.607) 15.035 17.780 ( 4.624 -2.968 2.594) 6.076 17.861 ( 3.629 -3.729 -4.867) 7.125 18.095 ( -3.236 -4.076 -1.108) 5.321 18.127 ( -2.491 -3.907 -4.127) 6.205 19.830 ( 1.293 2.472 3.723) 4.652 19.850 ( 0.611 1.697 1.797) 2.546 20.140 ( 0.308 -6.054 4.106) 7.322 20.185 ( -1.256 -7.334 -0.189) 7.444 ======================= Grid point 152 (57/60) ======================= q-point: (-0.50 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -0.391 1.404 -0.826) 1.675 2.156 ( 0.391 1.404 -0.826) 1.675 2.452 ( -1.460 -3.240 0.788) 3.640 2.452 ( 1.460 -3.240 0.788) 3.640 2.727 ( -7.825 1.199 7.312) 10.776 2.727 ( 7.825 1.199 7.312) 10.776 2.899 ( -5.312 3.941 -1.925) 6.888 2.899 ( 5.312 3.941 -1.925) 6.888 3.223 ( -1.172 6.902 -0.275) 7.007 3.223 ( 1.172 6.902 -0.275) 7.007 3.371 ( -0.563 6.859 -1.926) 7.146 3.371 ( 0.563 6.859 -1.926) 7.146 3.843 ( -1.110 3.927 1.324) 4.291 3.843 ( 1.110 3.927 1.324) 4.291 4.329 ( -0.657 19.647 2.819) 19.859 4.329 ( 0.657 19.647 2.819) 19.859 4.516 ( -1.043 3.363 -4.839) 5.984 4.516 ( 1.043 3.363 -4.839) 5.984 4.664 ( -4.469 -2.520 -0.183) 5.134 4.664 ( 4.469 -2.520 -0.183) 5.134 4.989 ( -4.804 1.672 3.913) 6.417 4.989 ( 4.804 1.672 3.913) 6.417 5.193 ( -2.161 -2.112 -6.528) 7.194 5.193 ( 2.161 -2.112 -6.528) 7.194 5.505 ( -6.280 0.542 -2.324) 6.719 5.505 ( 6.280 0.542 -2.324) 6.719 6.252 ( -2.643 6.071 11.758) 13.494 6.252 ( 2.643 6.071 11.758) 13.494 6.462 ( -2.484 -5.633 -5.319) 8.136 6.462 ( 2.484 -5.633 -5.319) 8.136 7.058 ( -0.908 -10.312 -2.339) 10.613 7.058 ( 0.908 -10.312 -2.339) 10.613 7.241 ( -0.191 3.862 -4.864) 6.213 7.241 ( 0.191 3.862 -4.864) 6.213 7.714 ( -0.523 -1.491 4.200) 4.487 7.714 ( 0.523 -1.491 4.200) 4.487 7.808 ( -0.696 -0.111 -4.841) 4.892 7.808 ( 0.696 -0.111 -4.841) 4.892 8.041 ( -0.425 -1.754 -3.076) 3.566 8.041 ( 0.425 -1.754 -3.076) 3.566 8.489 ( -0.789 -4.067 -1.854) 4.539 8.489 ( 0.789 -4.067 -1.854) 4.539 8.641 ( -1.565 -4.692 -1.114) 5.070 8.641 ( 1.565 -4.692 -1.114) 5.070 8.885 ( -0.229 4.192 0.630) 4.245 8.885 ( 0.229 4.192 0.630) 4.245 9.081 ( -0.555 -5.656 0.267) 5.689 9.081 ( 0.555 -5.656 0.267) 5.689 9.461 ( -3.726 4.307 1.934) 6.015 9.461 ( 3.726 4.307 1.934) 6.015 9.571 ( -4.502 2.700 -1.170) 5.378 9.571 ( 4.502 2.700 -1.170) 5.378 10.062 ( -4.813 5.002 5.424) 8.809 10.062 ( 4.813 5.002 5.424) 8.809 10.185 ( -2.731 4.719 -6.160) 8.226 10.185 ( 2.731 4.719 -6.160) 8.226 10.699 ( -1.925 -9.125 6.235) 11.218 10.699 ( 1.925 -9.125 6.235) 11.218 10.833 ( -4.423 -5.438 -3.106) 7.667 10.833 ( 4.423 -5.438 -3.106) 7.667 12.272 ( -1.372 1.605 1.921) 2.854 12.272 ( 1.372 1.605 1.921) 2.854 12.328 ( -1.891 5.575 -3.125) 6.665 12.328 ( 1.891 5.575 -3.125) 6.665 13.421 ( -3.802 -3.871 2.803) 6.107 13.421 ( 3.802 -3.871 2.803) 6.107 13.503 ( -2.554 -10.552 -0.816) 10.887 13.503 ( 2.554 -10.552 -0.816) 10.887 15.127 ( -0.578 7.202 1.694) 7.421 15.127 ( 0.578 7.202 1.694) 7.421 15.337 ( -0.891 2.806 1.424) 3.270 15.337 ( 0.891 2.806 1.424) 3.270 15.947 ( -3.662 19.949 -0.589) 20.291 15.947 ( 3.662 19.949 -0.589) 20.291 16.734 ( -4.593 -1.305 -7.264) 8.693 16.734 ( 4.593 -1.305 -7.264) 8.693 17.881 ( -3.240 -1.767 0.313) 3.704 17.881 ( 3.240 -1.767 0.313) 3.704 18.067 ( -1.945 -5.392 -4.148) 7.076 18.067 ( 1.945 -5.392 -4.148) 7.076 19.853 ( -0.578 1.955 2.845) 3.500 19.853 ( 0.578 1.955 2.845) 3.500 20.156 ( -1.222 -6.444 1.928) 6.836 20.156 ( 1.222 -6.444 1.928) 6.836 ======================= Grid point 155 (58/60) ======================= q-point: ( 0.00 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 0.000 0.796 2.280) 2.415 2.405 ( 0.000 -2.224 -1.016) 2.445 2.509 ( 0.000 2.106 1.883) 2.825 2.563 ( 0.000 -1.961 -1.928) 2.750 2.689 ( 0.000 4.204 7.488) 8.587 2.776 ( 0.000 -2.965 1.866) 3.504 2.929 ( 0.000 7.845 -1.641) 8.015 2.951 ( 0.000 9.243 -4.818) 10.423 3.146 ( 0.000 -6.594 2.159) 6.938 3.225 ( 0.000 -10.873 -5.639) 12.248 3.609 ( 0.000 -0.025 -0.324) 0.325 3.626 ( 0.000 -1.235 -0.669) 1.405 3.667 ( 0.000 18.928 8.679) 20.823 3.767 ( 0.000 20.674 1.629) 20.738 4.067 ( 0.000 -16.365 12.152) 20.383 4.193 ( 0.000 -16.572 3.428) 16.923 4.630 ( 0.000 12.721 3.866) 13.296 4.776 ( 0.000 -1.440 -1.975) 2.444 4.811 ( 0.000 10.572 -11.978) 15.976 4.817 ( 0.000 5.555 -7.875) 9.637 5.010 ( 0.000 -4.593 -5.587) 7.233 5.029 ( 0.000 -0.709 -6.030) 6.071 5.266 ( 0.000 6.485 -2.569) 6.976 5.286 ( 0.000 3.152 -3.243) 4.523 5.632 ( 0.000 19.822 7.320) 21.131 5.766 ( 0.000 4.802 -4.814) 6.799 6.048 ( 0.000 -11.995 6.022) 13.422 6.151 ( 0.000 -18.979 -3.173) 19.242 6.500 ( 0.000 12.627 5.061) 13.604 6.546 ( 0.000 9.513 1.389) 9.614 6.815 ( 0.000 -10.558 0.558) 10.573 6.830 ( 0.000 -12.798 -0.914) 12.831 7.353 ( 0.000 7.609 -0.269) 7.614 7.384 ( 0.000 8.459 -2.978) 8.968 7.606 ( 0.000 -7.890 2.177) 8.185 7.661 ( 0.000 -6.904 -0.470) 6.920 7.752 ( 0.000 -1.054 -3.619) 3.770 7.758 ( 0.000 -2.913 -5.028) 5.811 7.993 ( 0.000 -0.504 -3.469) 3.505 8.019 ( 0.000 -1.920 -5.360) 5.694 8.411 ( 0.000 2.181 0.562) 2.252 8.459 ( 0.000 2.334 -3.620) 4.307 8.535 ( 0.000 -5.461 1.400) 5.638 8.592 ( 0.000 -6.826 -3.727) 7.778 8.921 ( 0.000 -0.123 1.045) 1.052 8.934 ( 0.000 -1.395 -0.223) 1.413 9.107 ( 0.000 1.128 0.910) 1.449 9.108 ( 0.000 0.851 0.860) 1.210 9.340 ( 0.000 3.017 0.998) 3.178 9.356 ( 0.000 1.561 -0.533) 1.649 9.828 ( 0.000 4.128 4.414) 6.044 9.866 ( 0.000 0.337 1.520) 1.557 10.049 ( 0.000 9.826 7.553) 12.394 10.161 ( 0.000 5.114 -1.484) 5.325 10.299 ( 0.000 -2.625 0.199) 2.632 10.305 ( 0.000 -11.625 3.562) 12.159 10.502 ( 0.000 12.036 -5.841) 13.378 10.513 ( 0.000 0.547 -1.394) 1.497 10.634 ( 0.000 -5.326 4.884) 7.226 10.778 ( 0.000 -10.717 -9.072) 14.042 12.256 ( 0.000 2.863 3.284) 4.356 12.270 ( 0.000 2.169 1.659) 2.730 12.419 ( 0.000 -1.745 -0.530) 1.823 12.425 ( 0.000 -1.491 -1.026) 1.810 13.220 ( 0.000 0.546 1.449) 1.549 13.264 ( 0.000 -3.446 -2.624) 4.331 13.444 ( 0.000 -2.159 1.853) 2.845 13.456 ( 0.000 -3.253 0.724) 3.333 15.241 ( 0.000 4.630 4.117) 6.196 15.285 ( 0.000 4.062 0.495) 4.092 15.327 ( 0.000 -1.601 4.573) 4.845 15.379 ( 0.000 -2.914 0.421) 2.944 16.148 ( 0.000 14.543 -1.279) 14.599 16.215 ( 0.000 9.188 -7.781) 12.041 16.853 ( 0.000 1.513 -2.226) 2.691 16.912 ( 0.000 -4.583 -7.596) 8.871 17.675 ( 0.000 -0.630 -0.399) 0.746 17.709 ( 0.000 -3.770 -3.430) 5.097 18.082 ( 0.000 -1.269 -1.891) 2.278 18.094 ( 0.000 -2.123 -3.143) 3.793 19.892 ( 0.000 4.470 2.892) 5.323 19.895 ( 0.000 3.367 2.499) 4.193 20.014 ( 0.000 -5.087 3.727) 6.306 20.039 ( 0.000 -6.835 1.336) 6.964 ======================= Grid point 156 (59/60) ======================= q-point: ( 0.25 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -6.402 3.017 0.409) 7.089 2.321 ( -8.660 3.014 -0.832) 9.207 2.385 ( -3.377 -3.255 -0.345) 4.703 2.401 ( -5.845 -4.351 -1.394) 7.419 2.704 ( 1.169 5.426 6.329) 8.418 2.798 ( 0.506 -2.330 -2.519) 3.469 2.957 ( -6.122 -1.239 1.642) 6.458 2.966 ( -9.373 -2.247 1.357) 9.734 3.190 ( 12.635 4.151 1.192) 13.353 3.252 ( 9.799 -0.596 -3.981) 10.593 3.561 ( -3.218 5.296 2.706) 6.762 3.582 ( -2.320 4.352 0.734) 4.986 3.844 ( 9.280 10.868 5.093) 15.171 3.897 ( 7.058 14.084 2.101) 15.893 4.162 ( 7.186 -16.202 11.173) 20.952 4.239 ( 3.289 -15.252 5.751) 16.629 4.652 ( 2.783 10.553 1.378) 11.000 4.749 ( -1.509 2.573 -0.568) 3.036 4.791 ( -1.524 8.421 -10.606) 13.628 4.832 ( 0.381 7.049 -9.597) 11.914 4.992 ( -2.255 -0.540 -4.146) 4.751 5.022 ( 1.176 -4.160 -6.291) 7.633 5.196 ( -7.070 1.538 -4.014) 8.275 5.222 ( -4.428 2.232 -6.130) 7.885 5.652 ( 1.660 18.940 5.503) 19.793 5.744 ( -1.922 10.803 -2.995) 11.374 6.056 ( 0.910 -14.518 5.098) 15.414 6.132 ( -1.669 -18.215 -1.421) 18.346 6.533 ( 2.504 12.230 4.140) 13.152 6.566 ( 1.416 10.403 1.493) 10.604 6.819 ( 0.345 -10.923 0.537) 10.941 6.831 ( -0.004 -12.208 -0.650) 12.226 7.365 ( 1.010 8.261 -0.688) 8.350 7.388 ( 0.245 9.186 -2.777) 9.600 7.601 ( -0.297 -8.487 2.454) 8.840 7.640 ( -1.677 -7.827 0.299) 8.010 7.780 ( 2.640 -0.219 -3.634) 4.498 7.796 ( 2.730 -1.752 -4.974) 5.939 7.966 ( -2.285 -2.262 -3.940) 5.085 7.985 ( -2.852 -3.023 -5.250) 6.696 8.425 ( 1.192 1.830 0.081) 2.185 8.462 ( 0.104 1.975 -3.178) 3.743 8.528 ( -0.435 -5.289 0.624) 5.343 8.569 ( -1.870 -5.943 -3.018) 6.922 8.930 ( 0.928 0.609 1.094) 1.559 8.944 ( 0.976 -0.611 -0.289) 1.187 9.056 ( -3.718 0.864 1.051) 3.959 9.064 ( -3.256 0.257 0.257) 3.276 9.412 ( 5.901 2.891 1.727) 6.794 9.432 ( 6.223 1.091 -0.145) 6.319 9.735 ( -7.198 3.799 4.150) 9.136 9.772 ( -7.475 0.479 1.009) 7.558 10.094 ( 3.120 8.231 5.861) 10.575 10.167 ( 0.213 4.242 0.077) 4.248 10.276 ( -1.033 -2.949 0.025) 3.125 10.297 ( -2.021 -4.879 -0.933) 5.363 10.513 ( 3.656 4.538 1.525) 6.024 10.591 ( 2.832 2.456 -3.816) 5.349 10.650 ( 1.756 -5.724 3.134) 6.758 10.758 ( -1.786 -8.917 -7.030) 11.495 12.275 ( 1.709 2.797 2.743) 4.274 12.291 ( 1.741 2.006 1.011) 2.842 12.398 ( -1.759 -1.221 -0.357) 2.171 12.407 ( -1.603 -1.224 -1.323) 2.412 13.263 ( 3.654 -0.050 1.670) 4.018 13.300 ( 3.050 -3.363 -1.760) 4.869 13.420 ( -2.203 -1.914 1.856) 3.459 13.435 ( -1.939 -3.251 0.462) 3.813 15.244 ( 0.348 4.728 3.598) 5.952 15.276 ( -0.748 4.734 0.874) 4.872 15.325 ( -0.071 -2.061 4.022) 4.520 15.362 ( -1.386 -2.502 0.965) 3.019 16.220 ( 6.359 14.974 -1.214) 16.314 16.286 ( 5.972 10.325 -7.560) 14.122 16.745 ( -8.369 -0.435 -1.861) 8.584 16.810 ( -8.526 -5.603 -7.841) 12.868 17.745 ( 5.838 0.126 -0.227) 5.844 17.784 ( 5.877 -3.223 -3.917) 7.763 18.030 ( -4.528 -1.318 -1.532) 4.959 18.051 ( -3.935 -2.901 -3.526) 6.028 19.902 ( 0.813 4.242 2.890) 5.197 19.906 ( 0.767 3.627 2.526) 4.485 20.015 ( 0.122 -5.330 3.412) 6.329 20.034 ( -0.495 -6.545 1.616) 6.760 ======================= Grid point 157 (60/60) ======================= q-point: (-0.50 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( -0.422 4.740 -1.449) 4.974 2.222 ( 0.422 4.740 -1.449) 4.974 2.341 ( -0.753 -6.187 -1.336) 6.374 2.341 ( 0.753 -6.187 -1.336) 6.374 2.764 ( -4.593 2.795 3.787) 6.577 2.764 ( 4.593 2.795 3.787) 6.577 2.852 ( -2.213 -5.127 0.012) 5.584 2.852 ( 2.213 -5.127 0.012) 5.584 3.401 ( -3.557 8.460 1.097) 9.242 3.401 ( 3.557 8.460 1.097) 9.242 3.506 ( -2.896 0.766 0.870) 3.119 3.506 ( 2.896 0.766 0.870) 3.119 3.969 ( -1.272 11.413 4.926) 12.496 3.969 ( 1.272 11.413 4.926) 12.496 4.265 ( -1.608 -13.956 8.893) 16.626 4.265 ( 1.608 -13.956 8.893) 16.626 4.736 ( -2.994 6.220 -4.463) 8.220 4.736 ( 2.994 6.220 -4.463) 8.220 4.785 ( -4.819 6.856 -4.664) 9.591 4.785 ( 4.819 6.856 -4.664) 9.591 5.008 ( -4.513 2.865 -2.236) 5.794 5.008 ( 4.513 2.865 -2.236) 5.794 5.117 ( -3.857 -4.721 -11.093) 12.658 5.117 ( 3.857 -4.721 -11.093) 12.658 5.696 ( -2.350 17.112 1.378) 17.328 5.696 ( 2.350 17.112 1.378) 17.328 6.089 ( -2.037 -17.126 2.103) 17.374 6.089 ( 2.037 -17.126 2.103) 17.374 6.576 ( -0.940 11.775 2.409) 12.055 6.576 ( 0.940 11.775 2.409) 12.055 6.827 ( -0.365 -11.542 0.116) 11.549 6.827 ( 0.365 -11.542 0.116) 11.549 7.386 ( -0.643 9.660 -1.914) 9.869 7.386 ( 0.643 9.660 -1.914) 9.869 7.607 ( -1.051 -9.174 2.045) 9.458 7.607 ( 1.051 -9.174 2.045) 9.458 7.834 ( -0.859 2.620 -4.140) 4.974 7.834 ( 0.859 2.620 -4.140) 4.974 7.930 ( -0.714 -6.779 -5.005) 8.456 7.930 ( 0.714 -6.779 -5.005) 8.456 8.453 ( -1.055 1.667 -1.444) 2.445 8.453 ( 1.055 1.667 -1.444) 2.445 8.532 ( -1.102 -5.110 -1.358) 5.401 8.532 ( 1.102 -5.110 -1.358) 5.401 8.960 ( -1.059 2.746 0.554) 2.994 8.960 ( 1.059 2.746 0.554) 2.994 9.005 ( -0.946 -2.096 0.408) 2.336 9.005 ( 0.946 -2.096 0.408) 2.336 9.558 ( -5.187 3.973 2.577) 7.023 9.558 ( 5.187 3.973 2.577) 7.023 9.602 ( -5.618 -0.070 0.720) 5.665 9.602 ( 5.618 -0.070 0.720) 5.665 10.153 ( -1.930 5.416 2.945) 6.460 10.153 ( 1.930 5.416 2.945) 6.460 10.263 ( -0.317 -2.229 -1.095) 2.503 10.263 ( 0.317 -2.229 -1.095) 2.503 10.591 ( -2.484 1.851 0.428) 3.127 10.591 ( 2.484 1.851 0.428) 3.127 10.707 ( -2.875 -6.588 -2.519) 7.616 10.707 ( 2.875 -6.588 -2.519) 7.616 12.315 ( -0.971 2.862 1.081) 3.210 12.315 ( 0.971 2.862 1.081) 3.210 12.371 ( -0.713 -1.425 -0.676) 1.731 12.371 ( 0.713 -1.425 -0.676) 1.731 13.348 ( -3.253 -1.122 1.740) 3.856 13.348 ( 3.253 -1.122 1.740) 3.856 13.378 ( -2.694 -3.270 -0.251) 4.244 13.378 ( 2.694 -3.270 -0.251) 4.244 15.258 ( -0.876 4.992 2.292) 5.562 15.258 ( 0.876 4.992 2.292) 5.562 15.333 ( -0.978 -2.219 2.365) 3.387 15.333 ( 0.978 -2.219 2.365) 3.387 16.361 ( -3.380 17.645 -3.308) 18.268 16.361 ( 3.380 17.645 -3.308) 18.268 16.640 ( -3.374 -8.587 -5.761) 10.877 16.640 ( 3.374 -8.587 -5.761) 10.877 17.874 ( -3.405 1.654 -1.349) 4.019 17.874 ( 3.405 1.654 -1.349) 4.019 17.951 ( -2.865 -5.165 -3.392) 6.811 17.951 ( 2.865 -5.165 -3.392) 6.811 19.915 ( -0.140 4.032 2.746) 4.880 19.915 ( 0.140 4.032 2.746) 4.880 20.021 ( -0.549 -5.995 2.471) 6.508 20.021 ( 0.549 -5.995 2.471) 6.508 =================== 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 3/21168 10.0 3115.616 3941.969 3676.231 0.000 0.000 0.000 3/21168 20.0 548.994 660.797 757.370 0.000 0.000 0.000 3/21168 30.0 202.084 279.860 277.329 0.000 0.000 0.000 3/21168 40.0 108.800 155.913 143.388 0.000 0.000 0.000 3/21168 50.0 68.657 99.915 88.504 0.000 0.000 0.000 3/21168 60.0 47.438 69.861 60.654 0.000 0.000 0.000 3/21168 70.0 34.952 51.990 44.605 0.000 0.000 0.000 3/21168 80.0 27.052 40.582 34.543 0.000 0.000 0.000 3/21168 90.0 21.765 32.884 27.832 0.000 0.000 0.000 3/21168 100.0 18.059 27.450 23.131 0.000 0.000 0.000 3/21168 110.0 15.358 23.467 19.704 0.000 0.000 0.000 3/21168 120.0 13.324 20.452 17.122 0.000 0.000 0.000 3/21168 130.0 11.748 18.107 15.120 0.000 0.000 0.000 3/21168 140.0 10.499 16.241 13.531 0.000 0.000 0.000 3/21168 150.0 9.488 14.726 12.243 0.000 0.000 0.000 3/21168 160.0 8.654 13.474 11.182 0.000 0.000 0.000 3/21168 170.0 7.957 12.423 10.293 0.000 0.000 0.000 3/21168 180.0 7.365 11.530 9.538 0.000 0.000 0.000 3/21168 190.0 6.858 10.762 8.891 0.000 0.000 0.000 3/21168 200.0 6.417 10.094 8.329 0.000 0.000 0.000 3/21168 210.0 6.032 9.508 7.837 0.000 0.000 0.000 3/21168 220.0 5.692 8.990 7.402 0.000 0.000 0.000 3/21168 230.0 5.390 8.528 7.015 0.000 0.000 0.000 3/21168 240.0 5.119 8.114 6.669 0.000 0.000 0.000 3/21168 250.0 4.875 7.741 6.357 0.000 0.000 0.000 3/21168 260.0 4.655 7.401 6.074 0.000 0.000 0.000 3/21168 270.0 4.454 7.092 5.817 0.000 0.000 0.000 3/21168 280.0 4.270 6.809 5.582 0.000 0.000 0.000 3/21168 290.0 4.102 6.549 5.365 0.000 0.000 0.000 3/21168 300.0 3.947 6.308 5.166 0.000 0.000 0.000 3/21168 310.0 3.804 6.086 4.982 0.000 0.000 0.000 3/21168 320.0 3.671 5.879 4.811 0.000 0.000 0.000 3/21168 330.0 3.547 5.687 4.652 0.000 0.000 0.000 3/21168 340.0 3.432 5.507 4.503 0.000 0.000 0.000 3/21168 350.0 3.324 5.338 4.364 0.000 0.000 0.000 3/21168 360.0 3.223 5.180 4.234 0.000 0.000 0.000 3/21168 370.0 3.128 5.032 4.111 0.000 0.000 0.000 3/21168 380.0 3.039 4.892 3.996 0.000 0.000 0.000 3/21168 390.0 2.955 4.759 3.887 0.000 0.000 0.000 3/21168 400.0 2.876 4.634 3.784 0.000 0.000 0.000 3/21168 410.0 2.801 4.516 3.687 0.000 0.000 0.000 3/21168 420.0 2.729 4.403 3.595 0.000 0.000 0.000 3/21168 430.0 2.662 4.297 3.507 0.000 0.000 0.000 3/21168 440.0 2.598 4.195 3.423 0.000 0.000 0.000 3/21168 450.0 2.536 4.098 3.344 0.000 0.000 0.000 3/21168 460.0 2.478 4.006 3.268 0.000 0.000 0.000 3/21168 470.0 2.423 3.917 3.196 0.000 0.000 0.000 3/21168 480.0 2.369 3.833 3.127 0.000 0.000 0.000 3/21168 490.0 2.319 3.752 3.061 0.000 0.000 0.000 3/21168 500.0 2.270 3.675 2.997 0.000 0.000 0.000 3/21168 510.0 2.224 3.601 2.937 0.000 0.000 0.000 3/21168 520.0 2.179 3.530 2.878 0.000 0.000 0.000 3/21168 530.0 2.136 3.461 2.822 0.000 0.000 0.000 3/21168 540.0 2.095 3.396 2.769 0.000 0.000 0.000 3/21168 550.0 2.055 3.332 2.717 0.000 0.000 0.000 3/21168 560.0 2.017 3.272 2.667 0.000 0.000 0.000 3/21168 570.0 1.981 3.213 2.619 0.000 0.000 0.000 3/21168 580.0 1.945 3.156 2.573 0.000 0.000 0.000 3/21168 590.0 1.911 3.102 2.528 0.000 0.000 0.000 3/21168 600.0 1.878 3.049 2.485 0.000 0.000 0.000 3/21168 610.0 1.847 2.998 2.444 0.000 0.000 0.000 3/21168 620.0 1.816 2.949 2.403 0.000 0.000 0.000 3/21168 630.0 1.786 2.901 2.364 0.000 0.000 0.000 3/21168 640.0 1.757 2.855 2.327 0.000 0.000 0.000 3/21168 650.0 1.730 2.810 2.290 0.000 0.000 0.000 3/21168 660.0 1.703 2.767 2.255 0.000 0.000 0.000 3/21168 670.0 1.677 2.725 2.221 0.000 0.000 0.000 3/21168 680.0 1.651 2.685 2.188 0.000 0.000 0.000 3/21168 690.0 1.627 2.645 2.155 0.000 0.000 0.000 3/21168 700.0 1.603 2.607 2.124 0.000 0.000 0.000 3/21168 710.0 1.580 2.570 2.094 0.000 0.000 0.000 3/21168 720.0 1.558 2.534 2.064 0.000 0.000 0.000 3/21168 730.0 1.536 2.498 2.035 0.000 0.000 0.000 3/21168 740.0 1.515 2.464 2.008 0.000 0.000 0.000 3/21168 750.0 1.494 2.431 1.980 0.000 0.000 0.000 3/21168 760.0 1.474 2.399 1.954 0.000 0.000 0.000 3/21168 770.0 1.454 2.367 1.928 0.000 0.000 0.000 3/21168 780.0 1.435 2.336 1.903 0.000 0.000 0.000 3/21168 790.0 1.417 2.307 1.879 0.000 0.000 0.000 3/21168 800.0 1.399 2.277 1.855 0.000 0.000 0.000 3/21168 810.0 1.381 2.249 1.832 0.000 0.000 0.000 3/21168 820.0 1.364 2.221 1.810 0.000 0.000 0.000 3/21168 830.0 1.347 2.194 1.787 0.000 0.000 0.000 3/21168 840.0 1.331 2.168 1.766 0.000 0.000 0.000 3/21168 850.0 1.315 2.142 1.745 0.000 0.000 0.000 3/21168 860.0 1.300 2.117 1.725 0.000 0.000 0.000 3/21168 870.0 1.285 2.093 1.705 0.000 0.000 0.000 3/21168 880.0 1.270 2.069 1.685 0.000 0.000 0.000 3/21168 890.0 1.255 2.045 1.666 0.000 0.000 0.000 3/21168 900.0 1.241 2.022 1.647 0.000 0.000 0.000 3/21168 910.0 1.227 2.000 1.629 0.000 0.000 0.000 3/21168 920.0 1.214 1.978 1.611 0.000 0.000 0.000 3/21168 930.0 1.201 1.957 1.594 0.000 0.000 0.000 3/21168 940.0 1.188 1.936 1.577 0.000 0.000 0.000 3/21168 950.0 1.175 1.915 1.560 0.000 0.000 0.000 3/21168 960.0 1.163 1.895 1.543 0.000 0.000 0.000 3/21168 970.0 1.150 1.875 1.527 0.000 0.000 0.000 3/21168 980.0 1.139 1.856 1.512 0.000 0.000 0.000 3/21168 990.0 1.127 1.837 1.496 0.000 0.000 0.000 3/21168 1000.0 1.116 1.819 1.481 0.000 0.000 0.000 3/21168 Thermal conductivity related properties were written into "kappa-m479.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:27:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|