----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:57:34]------------------------- 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 4 1] 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 13.556795599999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.387906650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.920573830000000 Atomic positions (fractional): *1 Te 0.47467480466895 0.25000000000000 0.28380629843284 127.600 2 Te 0.52532519533105 0.75000000000000 0.71619370156716 127.600 3 Te 0.97467480466895 0.25000000000000 0.21619370156716 127.600 4 Te 0.02532519533105 0.75000000000000 0.78380629843284 127.600 *5 Te 0.37145135347633 0.25000000000000 0.52733045134754 127.600 6 Te 0.62854864652367 0.75000000000000 0.47266954865246 127.600 7 Te 0.87145135347633 0.25000000000000 0.97266954865246 127.600 8 Te 0.12854864652367 0.75000000000000 0.02733045134754 127.600 *9 Te 0.29326664922414 0.25000000000000 0.83987417619154 127.600 10 Te 0.70673335077586 0.75000000000000 0.16012582380846 127.600 11 Te 0.79326664922414 0.25000000000000 0.66012582380846 127.600 12 Te 0.20673335077586 0.75000000000000 0.33987417619154 127.600 *13 Te 0.41142229728495 0.75000000000000 0.07729957516147 127.600 14 Te 0.58857770271505 0.25000000000000 0.92270042483852 127.600 15 Te 0.91142229728495 0.75000000000000 0.42270042483852 127.600 16 Te 0.08857770271505 0.25000000000000 0.57729957516148 127.600 *17 Ba 0.25904933302246 0.75000000000000 0.66916148511198 137.327 18 Ba 0.74095066697754 0.25000000000000 0.33083851488802 137.327 19 Ba 0.75904933302246 0.75000000000000 0.83083851488802 137.327 20 Ba 0.24095066697754 0.25000000000000 0.16916148511198 137.327 *21 Er 0.07901411659564 0.25000000000000 0.90365170138319 167.259 22 Er 0.92098588340436 0.75000000000000 0.09634829861681 167.259 23 Er 0.57901411659564 0.25000000000000 0.59634829861681 167.259 24 Er 0.42098588340436 0.75000000000000 0.40365170138319 167.259 *25 Er 0.93877850430056 0.75000000000000 0.60930234153012 167.259 26 Er 0.06122149569943 0.25000000000000 0.39069765846988 167.259 27 Er 0.43877850430056 0.75000000000000 0.89069765846988 167.259 28 Er 0.56122149569944 0.25000000000000 0.10930234153012 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.556795599999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.387906650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.920573830000000 Atomic positions (fractional): *1 Te 0.47467480466895 0.25000000000000 0.28380629843284 127.600 > 1 2 Te 0.52532519533105 0.75000000000000 0.71619370156716 127.600 > 2 3 Te 0.97467480466895 0.25000000000000 0.21619370156716 127.600 > 3 4 Te 0.02532519533105 0.75000000000000 0.78380629843284 127.600 > 4 *5 Te 0.37145135347633 0.25000000000000 0.52733045134754 127.600 > 5 6 Te 0.62854864652367 0.75000000000000 0.47266954865246 127.600 > 6 7 Te 0.87145135347633 0.25000000000000 0.97266954865246 127.600 > 7 8 Te 0.12854864652367 0.75000000000000 0.02733045134754 127.600 > 8 *9 Te 0.29326664922414 0.25000000000000 0.83987417619154 127.600 > 9 10 Te 0.70673335077586 0.75000000000000 0.16012582380846 127.600 > 10 11 Te 0.79326664922414 0.25000000000000 0.66012582380846 127.600 > 11 12 Te 0.20673335077586 0.75000000000000 0.33987417619154 127.600 > 12 *13 Te 0.41142229728495 0.75000000000000 0.07729957516147 127.600 > 13 14 Te 0.58857770271505 0.25000000000000 0.92270042483852 127.600 > 14 15 Te 0.91142229728495 0.75000000000000 0.42270042483852 127.600 > 15 16 Te 0.08857770271505 0.25000000000000 0.57729957516148 127.600 > 16 *17 Ba 0.25904933302246 0.75000000000000 0.66916148511198 137.327 > 17 18 Ba 0.74095066697754 0.25000000000000 0.33083851488802 137.327 > 18 19 Ba 0.75904933302246 0.75000000000000 0.83083851488802 137.327 > 19 20 Ba 0.24095066697754 0.25000000000000 0.16916148511198 137.327 > 20 *21 Er 0.07901411659564 0.25000000000000 0.90365170138319 167.259 > 21 22 Er 0.92098588340436 0.75000000000000 0.09634829861681 167.259 > 22 23 Er 0.57901411659564 0.25000000000000 0.59634829861681 167.259 > 23 24 Er 0.42098588340436 0.75000000000000 0.40365170138319 167.259 > 24 *25 Er 0.93877850430056 0.75000000000000 0.60930234153012 167.259 > 25 26 Er 0.06122149569943 0.25000000000000 0.39069765846988 167.259 > 26 27 Er 0.43877850430056 0.75000000000000 0.89069765846988 167.259 > 27 28 Er 0.56122149569944 0.25000000000000 0.10930234153012 167.259 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.556795599999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.551626599999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.920573830000000 Atomic positions (fractional): *1 Te 0.47467480466895 0.06250000000000 0.28380629843284 127.600 > 1 2 Te 0.47467480466895 0.31250000000000 0.28380629843284 127.600 > 1 3 Te 0.47467480466895 0.56250000000000 0.28380629843284 127.600 > 1 4 Te 0.47467480466895 0.81250000000000 0.28380629843284 127.600 > 1 5 Te 0.52532519533105 0.18750000000000 0.71619370156716 127.600 > 2 6 Te 0.52532519533105 0.43750000000000 0.71619370156716 127.600 > 2 7 Te 0.52532519533105 0.68750000000000 0.71619370156716 127.600 > 2 8 Te 0.52532519533105 0.93750000000000 0.71619370156716 127.600 > 2 9 Te 0.97467480466895 0.06250000000000 0.21619370156716 127.600 > 3 10 Te 0.97467480466895 0.31250000000000 0.21619370156716 127.600 > 3 11 Te 0.97467480466895 0.56250000000000 0.21619370156716 127.600 > 3 12 Te 0.97467480466895 0.81250000000000 0.21619370156716 127.600 > 3 13 Te 0.02532519533105 0.18750000000000 0.78380629843284 127.600 > 4 14 Te 0.02532519533105 0.43750000000000 0.78380629843284 127.600 > 4 15 Te 0.02532519533105 0.68750000000000 0.78380629843284 127.600 > 4 16 Te 0.02532519533105 0.93750000000000 0.78380629843284 127.600 > 4 *17 Te 0.37145135347633 0.06250000000000 0.52733045134754 127.600 > 5 18 Te 0.37145135347633 0.31250000000000 0.52733045134754 127.600 > 5 19 Te 0.37145135347633 0.56250000000000 0.52733045134754 127.600 > 5 20 Te 0.37145135347633 0.81250000000000 0.52733045134754 127.600 > 5 21 Te 0.62854864652367 0.18750000000000 0.47266954865246 127.600 > 6 22 Te 0.62854864652367 0.43750000000000 0.47266954865246 127.600 > 6 23 Te 0.62854864652367 0.68750000000000 0.47266954865246 127.600 > 6 24 Te 0.62854864652367 0.93750000000000 0.47266954865246 127.600 > 6 25 Te 0.87145135347633 0.06250000000000 0.97266954865246 127.600 > 7 26 Te 0.87145135347633 0.31250000000000 0.97266954865246 127.600 > 7 27 Te 0.87145135347633 0.56250000000000 0.97266954865246 127.600 > 7 28 Te 0.87145135347633 0.81250000000000 0.97266954865246 127.600 > 7 29 Te 0.12854864652367 0.18750000000000 0.02733045134754 127.600 > 8 30 Te 0.12854864652367 0.43750000000000 0.02733045134754 127.600 > 8 31 Te 0.12854864652367 0.68750000000000 0.02733045134754 127.600 > 8 32 Te 0.12854864652367 0.93750000000000 0.02733045134754 127.600 > 8 *33 Te 0.29326664922414 0.06250000000000 0.83987417619154 127.600 > 9 34 Te 0.29326664922414 0.31250000000000 0.83987417619154 127.600 > 9 35 Te 0.29326664922414 0.56250000000000 0.83987417619154 127.600 > 9 36 Te 0.29326664922414 0.81250000000000 0.83987417619154 127.600 > 9 37 Te 0.70673335077586 0.18750000000000 0.16012582380846 127.600 > 10 38 Te 0.70673335077586 0.43750000000000 0.16012582380846 127.600 > 10 39 Te 0.70673335077586 0.68750000000000 0.16012582380846 127.600 > 10 40 Te 0.70673335077586 0.93750000000000 0.16012582380846 127.600 > 10 41 Te 0.79326664922414 0.06250000000000 0.66012582380846 127.600 > 11 42 Te 0.79326664922414 0.31250000000000 0.66012582380846 127.600 > 11 43 Te 0.79326664922414 0.56250000000000 0.66012582380846 127.600 > 11 44 Te 0.79326664922414 0.81250000000000 0.66012582380846 127.600 > 11 45 Te 0.20673335077586 0.18750000000000 0.33987417619154 127.600 > 12 46 Te 0.20673335077586 0.43750000000000 0.33987417619154 127.600 > 12 47 Te 0.20673335077586 0.68750000000000 0.33987417619154 127.600 > 12 48 Te 0.20673335077586 0.93750000000000 0.33987417619154 127.600 > 12 *49 Te 0.41142229728495 0.18750000000000 0.07729957516147 127.600 > 13 50 Te 0.41142229728495 0.43750000000000 0.07729957516147 127.600 > 13 51 Te 0.41142229728495 0.68750000000000 0.07729957516147 127.600 > 13 52 Te 0.41142229728495 0.93750000000000 0.07729957516147 127.600 > 13 53 Te 0.58857770271505 0.06250000000000 0.92270042483852 127.600 > 14 54 Te 0.58857770271505 0.31250000000000 0.92270042483852 127.600 > 14 55 Te 0.58857770271505 0.56250000000000 0.92270042483852 127.600 > 14 56 Te 0.58857770271505 0.81250000000000 0.92270042483852 127.600 > 14 57 Te 0.91142229728495 0.18750000000000 0.42270042483852 127.600 > 15 58 Te 0.91142229728495 0.43750000000000 0.42270042483852 127.600 > 15 59 Te 0.91142229728495 0.68750000000000 0.42270042483852 127.600 > 15 60 Te 0.91142229728495 0.93750000000000 0.42270042483852 127.600 > 15 61 Te 0.08857770271505 0.06250000000000 0.57729957516148 127.600 > 16 62 Te 0.08857770271505 0.31250000000000 0.57729957516148 127.600 > 16 63 Te 0.08857770271505 0.56250000000000 0.57729957516148 127.600 > 16 64 Te 0.08857770271505 0.81250000000000 0.57729957516148 127.600 > 16 *65 Ba 0.25904933302246 0.18750000000000 0.66916148511198 137.327 > 17 66 Ba 0.25904933302246 0.43750000000000 0.66916148511198 137.327 > 17 67 Ba 0.25904933302246 0.68750000000000 0.66916148511198 137.327 > 17 68 Ba 0.25904933302246 0.93750000000000 0.66916148511198 137.327 > 17 69 Ba 0.74095066697754 0.06250000000000 0.33083851488802 137.327 > 18 70 Ba 0.74095066697754 0.31250000000000 0.33083851488802 137.327 > 18 71 Ba 0.74095066697754 0.56250000000000 0.33083851488802 137.327 > 18 72 Ba 0.74095066697754 0.81250000000000 0.33083851488802 137.327 > 18 73 Ba 0.75904933302246 0.18750000000000 0.83083851488802 137.327 > 19 74 Ba 0.75904933302246 0.43750000000000 0.83083851488802 137.327 > 19 75 Ba 0.75904933302246 0.68750000000000 0.83083851488802 137.327 > 19 76 Ba 0.75904933302246 0.93750000000000 0.83083851488802 137.327 > 19 77 Ba 0.24095066697754 0.06250000000000 0.16916148511198 137.327 > 20 78 Ba 0.24095066697754 0.31250000000000 0.16916148511198 137.327 > 20 79 Ba 0.24095066697754 0.56250000000000 0.16916148511198 137.327 > 20 80 Ba 0.24095066697754 0.81250000000000 0.16916148511198 137.327 > 20 *81 Er 0.07901411659564 0.06250000000000 0.90365170138319 167.259 > 21 82 Er 0.07901411659564 0.31250000000000 0.90365170138319 167.259 > 21 83 Er 0.07901411659564 0.56250000000000 0.90365170138319 167.259 > 21 84 Er 0.07901411659564 0.81250000000000 0.90365170138319 167.259 > 21 85 Er 0.92098588340436 0.18750000000000 0.09634829861681 167.259 > 22 86 Er 0.92098588340436 0.43750000000000 0.09634829861681 167.259 > 22 87 Er 0.92098588340436 0.68750000000000 0.09634829861681 167.259 > 22 88 Er 0.92098588340436 0.93750000000000 0.09634829861681 167.259 > 22 89 Er 0.57901411659564 0.06250000000000 0.59634829861681 167.259 > 23 90 Er 0.57901411659564 0.31250000000000 0.59634829861681 167.259 > 23 91 Er 0.57901411659564 0.56250000000000 0.59634829861681 167.259 > 23 92 Er 0.57901411659564 0.81250000000000 0.59634829861681 167.259 > 23 93 Er 0.42098588340436 0.18750000000000 0.40365170138319 167.259 > 24 94 Er 0.42098588340436 0.43750000000000 0.40365170138319 167.259 > 24 95 Er 0.42098588340436 0.68750000000000 0.40365170138319 167.259 > 24 96 Er 0.42098588340436 0.93750000000000 0.40365170138319 167.259 > 24 *97 Er 0.93877850430056 0.18750000000000 0.60930234153012 167.259 > 25 98 Er 0.93877850430056 0.43750000000000 0.60930234153012 167.259 > 25 99 Er 0.93877850430056 0.68750000000000 0.60930234153012 167.259 > 25 100 Er 0.93877850430056 0.93750000000000 0.60930234153012 167.259 > 25 101 Er 0.06122149569943 0.06250000000000 0.39069765846988 167.259 > 26 102 Er 0.06122149569943 0.31250000000000 0.39069765846988 167.259 > 26 103 Er 0.06122149569943 0.56250000000000 0.39069765846988 167.259 > 26 104 Er 0.06122149569943 0.81250000000000 0.39069765846988 167.259 > 26 105 Er 0.43877850430056 0.18750000000000 0.89069765846988 167.259 > 27 106 Er 0.43877850430056 0.43750000000000 0.89069765846988 167.259 > 27 107 Er 0.43877850430056 0.68750000000000 0.89069765846988 167.259 > 27 108 Er 0.43877850430056 0.93750000000000 0.89069765846988 167.259 > 27 109 Er 0.56122149569944 0.06250000000000 0.10930234153012 167.259 > 28 110 Er 0.56122149569944 0.31250000000000 0.10930234153012 167.259 > 28 111 Er 0.56122149569944 0.56250000000000 0.10930234153012 167.259 > 28 112 Er 0.56122149569944 0.81250000000000 0.10930234153012 167.259 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6055689 0.0000000 0.0000000 0.0000000 10.6691402 0.0000000 0.0000000 0.0000000 9.8030461 -------------------------- Born effective charges -------------------------- 1 Te -1.9714167 0.0000000 0.5604673 0.0000000 -2.8049514 0.0000000 0.7615808 0.0000000 -3.7013755 2 Te -1.9714167 0.0000000 0.5604673 0.0000000 -2.8049514 0.0000000 0.7615808 0.0000000 -3.7013755 3 Te -1.9714167 0.0000000 -0.5604673 0.0000000 -2.8049514 0.0000000 -0.7615808 0.0000000 -3.7013755 4 Te -1.9714167 0.0000000 -0.5604673 0.0000000 -2.8049514 0.0000000 -0.7615808 0.0000000 -3.7013755 5 Te -2.3593133 0.0000000 0.1655120 0.0000000 -3.3406705 0.0000000 0.1693529 0.0000000 -2.9236140 6 Te -2.3593133 0.0000000 0.1655120 0.0000000 -3.3406705 0.0000000 0.1693529 0.0000000 -2.9236140 7 Te -2.3593133 0.0000000 -0.1655120 0.0000000 -3.3406705 0.0000000 -0.1693529 0.0000000 -2.9236140 8 Te -2.3593133 0.0000000 -0.1655120 0.0000000 -3.3406705 0.0000000 -0.1693529 0.0000000 -2.9236140 9 Te -3.5900040 0.0000000 -0.2402052 0.0000000 -3.4163198 0.0000000 -0.1984529 0.0000000 -2.2754379 10 Te -3.5900040 0.0000000 -0.2402052 0.0000000 -3.4163198 0.0000000 -0.1984529 0.0000000 -2.2754379 11 Te -3.5900040 0.0000000 0.2402052 0.0000000 -3.4163198 0.0000000 0.1984529 0.0000000 -2.2754379 12 Te -3.5900040 0.0000000 0.2402052 0.0000000 -3.4163198 0.0000000 0.1984529 0.0000000 -2.2754379 13 Te -2.7263275 0.0000000 -0.0443108 0.0000000 -3.1219626 0.0000000 -0.2180934 0.0000000 -2.6615834 14 Te -2.7263275 0.0000000 -0.0443108 0.0000000 -3.1219626 0.0000000 -0.2180934 0.0000000 -2.6615834 15 Te -2.7263275 0.0000000 0.0443108 0.0000000 -3.1219626 0.0000000 0.2180934 0.0000000 -2.6615834 16 Te -2.7263275 0.0000000 0.0443108 0.0000000 -3.1219626 0.0000000 0.2180934 0.0000000 -2.6615834 17 Ba 3.1326754 0.0000000 0.0361501 0.0000000 2.6069928 0.0000000 -0.2031856 0.0000000 3.0185995 18 Ba 3.1326754 0.0000000 0.0361501 0.0000000 2.6069928 0.0000000 -0.2031856 0.0000000 3.0185995 19 Ba 3.1326754 0.0000000 -0.0361501 0.0000000 2.6069928 0.0000000 0.2031856 0.0000000 3.0185995 20 Ba 3.1326754 0.0000000 -0.0361501 0.0000000 2.6069928 0.0000000 0.2031856 0.0000000 3.0185995 21 Er 3.8548608 0.0000000 -0.4163812 0.0000000 5.1654587 0.0000000 -0.2543302 0.0000000 3.8442967 22 Er 3.8548608 0.0000000 -0.4163812 0.0000000 5.1654587 0.0000000 -0.2543302 0.0000000 3.8442967 23 Er 3.8548608 0.0000000 0.4163812 0.0000000 5.1654587 0.0000000 0.2543302 0.0000000 3.8442967 24 Er 3.8548608 0.0000000 0.4163812 0.0000000 5.1654587 0.0000000 0.2543302 0.0000000 3.8442967 25 Er 3.6595253 0.0000000 -0.2503017 0.0000000 4.9114528 0.0000000 -0.1581856 0.0000000 4.6991145 26 Er 3.6595253 0.0000000 -0.2503017 0.0000000 4.9114528 0.0000000 -0.1581856 0.0000000 4.6991145 27 Er 3.6595253 0.0000000 0.2503017 0.0000000 4.9114528 0.0000000 0.1581856 0.0000000 4.6991145 28 Er 3.6595253 0.0000000 0.2503017 0.0000000 4.9114528 0.0000000 0.1581856 0.0000000 4.6991145 ---------------------------------------------------------------------------- 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: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.062 Solver_block: 200 / 480 - Time: 3.092 Solver_block: 300 / 480 - Time: 3.089 Solver_block: 400 / 480 - Time: 3.090 Solver_block: 480 / 480 - Time: 2.496 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.880 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:58:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:58:10]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.556795599999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.387906650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.920573830000000 Atomic positions (fractional): 1 Te 0.47467480466895 0.25000000000000 0.28380629843284 127.600 2 Te 0.52532519533105 0.75000000000000 0.71619370156716 127.600 3 Te 0.97467480466895 0.25000000000000 0.21619370156716 127.600 4 Te 0.02532519533105 0.75000000000000 0.78380629843284 127.600 5 Te 0.37145135347633 0.25000000000000 0.52733045134754 127.600 6 Te 0.62854864652367 0.75000000000000 0.47266954865246 127.600 7 Te 0.87145135347633 0.25000000000000 0.97266954865246 127.600 8 Te 0.12854864652367 0.75000000000000 0.02733045134754 127.600 9 Te 0.29326664922414 0.25000000000000 0.83987417619154 127.600 10 Te 0.70673335077586 0.75000000000000 0.16012582380846 127.600 11 Te 0.79326664922414 0.25000000000000 0.66012582380846 127.600 12 Te 0.20673335077586 0.75000000000000 0.33987417619154 127.600 13 Te 0.41142229728495 0.75000000000000 0.07729957516147 127.600 14 Te 0.58857770271505 0.25000000000000 0.92270042483852 127.600 15 Te 0.91142229728495 0.75000000000000 0.42270042483852 127.600 16 Te 0.08857770271505 0.25000000000000 0.57729957516148 127.600 17 Ba 0.25904933302246 0.75000000000000 0.66916148511198 137.327 18 Ba 0.74095066697754 0.25000000000000 0.33083851488802 137.327 19 Ba 0.75904933302246 0.75000000000000 0.83083851488802 137.327 20 Ba 0.24095066697754 0.25000000000000 0.16916148511198 137.327 21 Er 0.07901411659564 0.25000000000000 0.90365170138319 167.259 22 Er 0.92098588340436 0.75000000000000 0.09634829861681 167.259 23 Er 0.57901411659564 0.25000000000000 0.59634829861681 167.259 24 Er 0.42098588340436 0.75000000000000 0.40365170138319 167.259 25 Er 0.93877850430056 0.75000000000000 0.60930234153012 167.259 26 Er 0.06122149569943 0.25000000000000 0.39069765846988 167.259 27 Er 0.43877850430056 0.75000000000000 0.89069765846988 167.259 28 Er 0.56122149569944 0.25000000000000 0.10930234153012 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.556795599999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.551626599999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.920573830000000 Atomic positions (fractional): 1 Te 0.47467480466895 0.06250000000000 0.28380629843284 127.600 > 1 2 Te 0.47467480466895 0.31250000000000 0.28380629843284 127.600 > 1 3 Te 0.47467480466895 0.56250000000000 0.28380629843284 127.600 > 1 4 Te 0.47467480466895 0.81250000000000 0.28380629843284 127.600 > 1 5 Te 0.52532519533105 0.18750000000000 0.71619370156716 127.600 > 5 6 Te 0.52532519533105 0.43750000000000 0.71619370156716 127.600 > 5 7 Te 0.52532519533105 0.68750000000000 0.71619370156716 127.600 > 5 8 Te 0.52532519533105 0.93750000000000 0.71619370156716 127.600 > 5 9 Te 0.97467480466895 0.06250000000000 0.21619370156716 127.600 > 9 10 Te 0.97467480466895 0.31250000000000 0.21619370156716 127.600 > 9 11 Te 0.97467480466895 0.56250000000000 0.21619370156716 127.600 > 9 12 Te 0.97467480466895 0.81250000000000 0.21619370156716 127.600 > 9 13 Te 0.02532519533105 0.18750000000000 0.78380629843284 127.600 > 13 14 Te 0.02532519533105 0.43750000000000 0.78380629843284 127.600 > 13 15 Te 0.02532519533105 0.68750000000000 0.78380629843284 127.600 > 13 16 Te 0.02532519533105 0.93750000000000 0.78380629843284 127.600 > 13 17 Te 0.37145135347633 0.06250000000000 0.52733045134754 127.600 > 17 18 Te 0.37145135347633 0.31250000000000 0.52733045134754 127.600 > 17 19 Te 0.37145135347633 0.56250000000000 0.52733045134754 127.600 > 17 20 Te 0.37145135347633 0.81250000000000 0.52733045134754 127.600 > 17 21 Te 0.62854864652367 0.18750000000000 0.47266954865246 127.600 > 21 22 Te 0.62854864652367 0.43750000000000 0.47266954865246 127.600 > 21 23 Te 0.62854864652367 0.68750000000000 0.47266954865246 127.600 > 21 24 Te 0.62854864652367 0.93750000000000 0.47266954865246 127.600 > 21 25 Te 0.87145135347633 0.06250000000000 0.97266954865246 127.600 > 25 26 Te 0.87145135347633 0.31250000000000 0.97266954865246 127.600 > 25 27 Te 0.87145135347633 0.56250000000000 0.97266954865246 127.600 > 25 28 Te 0.87145135347633 0.81250000000000 0.97266954865246 127.600 > 25 29 Te 0.12854864652367 0.18750000000000 0.02733045134754 127.600 > 29 30 Te 0.12854864652367 0.43750000000000 0.02733045134754 127.600 > 29 31 Te 0.12854864652367 0.68750000000000 0.02733045134754 127.600 > 29 32 Te 0.12854864652367 0.93750000000000 0.02733045134754 127.600 > 29 33 Te 0.29326664922414 0.06250000000000 0.83987417619154 127.600 > 33 34 Te 0.29326664922414 0.31250000000000 0.83987417619154 127.600 > 33 35 Te 0.29326664922414 0.56250000000000 0.83987417619154 127.600 > 33 36 Te 0.29326664922414 0.81250000000000 0.83987417619154 127.600 > 33 37 Te 0.70673335077586 0.18750000000000 0.16012582380846 127.600 > 37 38 Te 0.70673335077586 0.43750000000000 0.16012582380846 127.600 > 37 39 Te 0.70673335077586 0.68750000000000 0.16012582380846 127.600 > 37 40 Te 0.70673335077586 0.93750000000000 0.16012582380846 127.600 > 37 41 Te 0.79326664922414 0.06250000000000 0.66012582380846 127.600 > 41 42 Te 0.79326664922414 0.31250000000000 0.66012582380846 127.600 > 41 43 Te 0.79326664922414 0.56250000000000 0.66012582380846 127.600 > 41 44 Te 0.79326664922414 0.81250000000000 0.66012582380846 127.600 > 41 45 Te 0.20673335077586 0.18750000000000 0.33987417619154 127.600 > 45 46 Te 0.20673335077586 0.43750000000000 0.33987417619154 127.600 > 45 47 Te 0.20673335077586 0.68750000000000 0.33987417619154 127.600 > 45 48 Te 0.20673335077586 0.93750000000000 0.33987417619154 127.600 > 45 49 Te 0.41142229728495 0.18750000000000 0.07729957516147 127.600 > 49 50 Te 0.41142229728495 0.43750000000000 0.07729957516147 127.600 > 49 51 Te 0.41142229728495 0.68750000000000 0.07729957516147 127.600 > 49 52 Te 0.41142229728495 0.93750000000000 0.07729957516147 127.600 > 49 53 Te 0.58857770271505 0.06250000000000 0.92270042483852 127.600 > 53 54 Te 0.58857770271505 0.31250000000000 0.92270042483852 127.600 > 53 55 Te 0.58857770271505 0.56250000000000 0.92270042483852 127.600 > 53 56 Te 0.58857770271505 0.81250000000000 0.92270042483852 127.600 > 53 57 Te 0.91142229728495 0.18750000000000 0.42270042483852 127.600 > 57 58 Te 0.91142229728495 0.43750000000000 0.42270042483852 127.600 > 57 59 Te 0.91142229728495 0.68750000000000 0.42270042483852 127.600 > 57 60 Te 0.91142229728495 0.93750000000000 0.42270042483852 127.600 > 57 61 Te 0.08857770271505 0.06250000000000 0.57729957516148 127.600 > 61 62 Te 0.08857770271505 0.31250000000000 0.57729957516148 127.600 > 61 63 Te 0.08857770271505 0.56250000000000 0.57729957516148 127.600 > 61 64 Te 0.08857770271505 0.81250000000000 0.57729957516148 127.600 > 61 65 Ba 0.25904933302246 0.18750000000000 0.66916148511198 137.327 > 65 66 Ba 0.25904933302246 0.43750000000000 0.66916148511198 137.327 > 65 67 Ba 0.25904933302246 0.68750000000000 0.66916148511198 137.327 > 65 68 Ba 0.25904933302246 0.93750000000000 0.66916148511198 137.327 > 65 69 Ba 0.74095066697754 0.06250000000000 0.33083851488802 137.327 > 69 70 Ba 0.74095066697754 0.31250000000000 0.33083851488802 137.327 > 69 71 Ba 0.74095066697754 0.56250000000000 0.33083851488802 137.327 > 69 72 Ba 0.74095066697754 0.81250000000000 0.33083851488802 137.327 > 69 73 Ba 0.75904933302246 0.18750000000000 0.83083851488802 137.327 > 73 74 Ba 0.75904933302246 0.43750000000000 0.83083851488802 137.327 > 73 75 Ba 0.75904933302246 0.68750000000000 0.83083851488802 137.327 > 73 76 Ba 0.75904933302246 0.93750000000000 0.83083851488802 137.327 > 73 77 Ba 0.24095066697754 0.06250000000000 0.16916148511198 137.327 > 77 78 Ba 0.24095066697754 0.31250000000000 0.16916148511198 137.327 > 77 79 Ba 0.24095066697754 0.56250000000000 0.16916148511198 137.327 > 77 80 Ba 0.24095066697754 0.81250000000000 0.16916148511198 137.327 > 77 81 Er 0.07901411659564 0.06250000000000 0.90365170138319 167.259 > 81 82 Er 0.07901411659564 0.31250000000000 0.90365170138319 167.259 > 81 83 Er 0.07901411659564 0.56250000000000 0.90365170138319 167.259 > 81 84 Er 0.07901411659564 0.81250000000000 0.90365170138319 167.259 > 81 85 Er 0.92098588340436 0.18750000000000 0.09634829861681 167.259 > 85 86 Er 0.92098588340436 0.43750000000000 0.09634829861681 167.259 > 85 87 Er 0.92098588340436 0.68750000000000 0.09634829861681 167.259 > 85 88 Er 0.92098588340436 0.93750000000000 0.09634829861681 167.259 > 85 89 Er 0.57901411659564 0.06250000000000 0.59634829861681 167.259 > 89 90 Er 0.57901411659564 0.31250000000000 0.59634829861681 167.259 > 89 91 Er 0.57901411659564 0.56250000000000 0.59634829861681 167.259 > 89 92 Er 0.57901411659564 0.81250000000000 0.59634829861681 167.259 > 89 93 Er 0.42098588340436 0.18750000000000 0.40365170138319 167.259 > 93 94 Er 0.42098588340436 0.43750000000000 0.40365170138319 167.259 > 93 95 Er 0.42098588340436 0.68750000000000 0.40365170138319 167.259 > 93 96 Er 0.42098588340436 0.93750000000000 0.40365170138319 167.259 > 93 97 Er 0.93877850430056 0.18750000000000 0.60930234153012 167.259 > 97 98 Er 0.93877850430056 0.43750000000000 0.60930234153012 167.259 > 97 99 Er 0.93877850430056 0.68750000000000 0.60930234153012 167.259 > 97 100 Er 0.93877850430056 0.93750000000000 0.60930234153012 167.259 > 97 101 Er 0.06122149569943 0.06250000000000 0.39069765846988 167.259 > 101 102 Er 0.06122149569943 0.31250000000000 0.39069765846988 167.259 > 101 103 Er 0.06122149569943 0.56250000000000 0.39069765846988 167.259 > 101 104 Er 0.06122149569943 0.81250000000000 0.39069765846988 167.259 > 101 105 Er 0.43877850430056 0.18750000000000 0.89069765846988 167.259 > 105 106 Er 0.43877850430056 0.43750000000000 0.89069765846988 167.259 > 105 107 Er 0.43877850430056 0.68750000000000 0.89069765846988 167.259 > 105 108 Er 0.43877850430056 0.93750000000000 0.89069765846988 167.259 > 105 109 Er 0.56122149569944 0.06250000000000 0.10930234153012 167.259 > 109 110 Er 0.56122149569944 0.31250000000000 0.10930234153012 167.259 > 109 111 Er 0.56122149569944 0.56250000000000 0.10930234153012 167.259 > 109 112 Er 0.56122149569944 0.81250000000000 0.10930234153012 167.259 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6055689 0.0000000 0.0000000 0.0000000 10.6691402 0.0000000 0.0000000 0.0000000 9.8030461 -------------------------- Born effective charges -------------------------- 1 Te -1.9714167 0.0000000 0.5604673 0.0000000 -2.8049514 0.0000000 0.7615808 0.0000000 -3.7013755 2 Te -1.9714167 0.0000000 0.5604673 0.0000000 -2.8049514 0.0000000 0.7615808 0.0000000 -3.7013755 3 Te -1.9714167 0.0000000 -0.5604673 0.0000000 -2.8049514 0.0000000 -0.7615808 0.0000000 -3.7013755 4 Te -1.9714167 0.0000000 -0.5604673 0.0000000 -2.8049514 0.0000000 -0.7615808 0.0000000 -3.7013755 5 Te -2.3593133 0.0000000 0.1655120 0.0000000 -3.3406705 0.0000000 0.1693529 0.0000000 -2.9236140 6 Te -2.3593133 0.0000000 0.1655120 0.0000000 -3.3406705 0.0000000 0.1693529 0.0000000 -2.9236140 7 Te -2.3593133 0.0000000 -0.1655120 0.0000000 -3.3406705 0.0000000 -0.1693529 0.0000000 -2.9236140 8 Te -2.3593133 0.0000000 -0.1655120 0.0000000 -3.3406705 0.0000000 -0.1693529 0.0000000 -2.9236140 9 Te -3.5900040 0.0000000 -0.2402052 0.0000000 -3.4163198 0.0000000 -0.1984529 0.0000000 -2.2754379 10 Te -3.5900040 0.0000000 -0.2402052 0.0000000 -3.4163198 0.0000000 -0.1984529 0.0000000 -2.2754379 11 Te -3.5900040 0.0000000 0.2402052 0.0000000 -3.4163198 0.0000000 0.1984529 0.0000000 -2.2754379 12 Te -3.5900040 0.0000000 0.2402052 0.0000000 -3.4163198 0.0000000 0.1984529 0.0000000 -2.2754379 13 Te -2.7263275 0.0000000 -0.0443108 0.0000000 -3.1219626 0.0000000 -0.2180934 0.0000000 -2.6615834 14 Te -2.7263275 0.0000000 -0.0443108 0.0000000 -3.1219626 0.0000000 -0.2180934 0.0000000 -2.6615834 15 Te -2.7263275 0.0000000 0.0443108 0.0000000 -3.1219626 0.0000000 0.2180934 0.0000000 -2.6615834 16 Te -2.7263275 0.0000000 0.0443108 0.0000000 -3.1219626 0.0000000 0.2180934 0.0000000 -2.6615834 17 Ba 3.1326754 0.0000000 0.0361501 0.0000000 2.6069928 0.0000000 -0.2031856 0.0000000 3.0185995 18 Ba 3.1326754 0.0000000 0.0361501 0.0000000 2.6069928 0.0000000 -0.2031856 0.0000000 3.0185995 19 Ba 3.1326754 0.0000000 -0.0361501 0.0000000 2.6069928 0.0000000 0.2031856 0.0000000 3.0185995 20 Ba 3.1326754 0.0000000 -0.0361501 0.0000000 2.6069928 0.0000000 0.2031856 0.0000000 3.0185995 21 Er 3.8548608 0.0000000 -0.4163812 0.0000000 5.1654587 0.0000000 -0.2543302 0.0000000 3.8442967 22 Er 3.8548608 0.0000000 -0.4163812 0.0000000 5.1654587 0.0000000 -0.2543302 0.0000000 3.8442967 23 Er 3.8548608 0.0000000 0.4163812 0.0000000 5.1654587 0.0000000 0.2543302 0.0000000 3.8442967 24 Er 3.8548608 0.0000000 0.4163812 0.0000000 5.1654587 0.0000000 0.2543302 0.0000000 3.8442967 25 Er 3.6595253 0.0000000 -0.2503017 0.0000000 4.9114528 0.0000000 -0.1581856 0.0000000 4.6991145 26 Er 3.6595253 0.0000000 -0.2503017 0.0000000 4.9114528 0.0000000 -0.1581856 0.0000000 4.6991145 27 Er 3.6595253 0.0000000 0.2503017 0.0000000 4.9114528 0.0000000 0.1581856 0.0000000 4.6991145 28 Er 3.6595253 0.0000000 0.2503017 0.0000000 4.9114528 0.0000000 0.1581856 0.0000000 4.6991145 ---------------------------------------------------------------------------- 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[ 65, 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 03:58:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:58:34]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.556795599999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.387906650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.920573830000000 Atomic positions (fractional): 1 Te 0.47467480466895 0.25000000000000 0.28380629843284 127.600 2 Te 0.52532519533105 0.75000000000000 0.71619370156716 127.600 3 Te 0.97467480466895 0.25000000000000 0.21619370156716 127.600 4 Te 0.02532519533105 0.75000000000000 0.78380629843284 127.600 5 Te 0.37145135347633 0.25000000000000 0.52733045134754 127.600 6 Te 0.62854864652367 0.75000000000000 0.47266954865246 127.600 7 Te 0.87145135347633 0.25000000000000 0.97266954865246 127.600 8 Te 0.12854864652367 0.75000000000000 0.02733045134754 127.600 9 Te 0.29326664922414 0.25000000000000 0.83987417619154 127.600 10 Te 0.70673335077586 0.75000000000000 0.16012582380846 127.600 11 Te 0.79326664922414 0.25000000000000 0.66012582380846 127.600 12 Te 0.20673335077586 0.75000000000000 0.33987417619154 127.600 13 Te 0.41142229728495 0.75000000000000 0.07729957516147 127.600 14 Te 0.58857770271505 0.25000000000000 0.92270042483852 127.600 15 Te 0.91142229728495 0.75000000000000 0.42270042483852 127.600 16 Te 0.08857770271505 0.25000000000000 0.57729957516148 127.600 17 Ba 0.25904933302246 0.75000000000000 0.66916148511198 137.327 18 Ba 0.74095066697754 0.25000000000000 0.33083851488802 137.327 19 Ba 0.75904933302246 0.75000000000000 0.83083851488802 137.327 20 Ba 0.24095066697754 0.25000000000000 0.16916148511198 137.327 21 Er 0.07901411659564 0.25000000000000 0.90365170138319 167.259 22 Er 0.92098588340436 0.75000000000000 0.09634829861681 167.259 23 Er 0.57901411659564 0.25000000000000 0.59634829861681 167.259 24 Er 0.42098588340436 0.75000000000000 0.40365170138319 167.259 25 Er 0.93877850430056 0.75000000000000 0.60930234153012 167.259 26 Er 0.06122149569943 0.25000000000000 0.39069765846988 167.259 27 Er 0.43877850430056 0.75000000000000 0.89069765846988 167.259 28 Er 0.56122149569944 0.25000000000000 0.10930234153012 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.556795599999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.551626599999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.920573830000000 Atomic positions (fractional): 1 Te 0.47467480466895 0.06250000000000 0.28380629843284 127.600 > 1 2 Te 0.47467480466895 0.31250000000000 0.28380629843284 127.600 > 1 3 Te 0.47467480466895 0.56250000000000 0.28380629843284 127.600 > 1 4 Te 0.47467480466895 0.81250000000000 0.28380629843284 127.600 > 1 5 Te 0.52532519533105 0.18750000000000 0.71619370156716 127.600 > 5 6 Te 0.52532519533105 0.43750000000000 0.71619370156716 127.600 > 5 7 Te 0.52532519533105 0.68750000000000 0.71619370156716 127.600 > 5 8 Te 0.52532519533105 0.93750000000000 0.71619370156716 127.600 > 5 9 Te 0.97467480466895 0.06250000000000 0.21619370156716 127.600 > 9 10 Te 0.97467480466895 0.31250000000000 0.21619370156716 127.600 > 9 11 Te 0.97467480466895 0.56250000000000 0.21619370156716 127.600 > 9 12 Te 0.97467480466895 0.81250000000000 0.21619370156716 127.600 > 9 13 Te 0.02532519533105 0.18750000000000 0.78380629843284 127.600 > 13 14 Te 0.02532519533105 0.43750000000000 0.78380629843284 127.600 > 13 15 Te 0.02532519533105 0.68750000000000 0.78380629843284 127.600 > 13 16 Te 0.02532519533105 0.93750000000000 0.78380629843284 127.600 > 13 17 Te 0.37145135347633 0.06250000000000 0.52733045134754 127.600 > 17 18 Te 0.37145135347633 0.31250000000000 0.52733045134754 127.600 > 17 19 Te 0.37145135347633 0.56250000000000 0.52733045134754 127.600 > 17 20 Te 0.37145135347633 0.81250000000000 0.52733045134754 127.600 > 17 21 Te 0.62854864652367 0.18750000000000 0.47266954865246 127.600 > 21 22 Te 0.62854864652367 0.43750000000000 0.47266954865246 127.600 > 21 23 Te 0.62854864652367 0.68750000000000 0.47266954865246 127.600 > 21 24 Te 0.62854864652367 0.93750000000000 0.47266954865246 127.600 > 21 25 Te 0.87145135347633 0.06250000000000 0.97266954865246 127.600 > 25 26 Te 0.87145135347633 0.31250000000000 0.97266954865246 127.600 > 25 27 Te 0.87145135347633 0.56250000000000 0.97266954865246 127.600 > 25 28 Te 0.87145135347633 0.81250000000000 0.97266954865246 127.600 > 25 29 Te 0.12854864652367 0.18750000000000 0.02733045134754 127.600 > 29 30 Te 0.12854864652367 0.43750000000000 0.02733045134754 127.600 > 29 31 Te 0.12854864652367 0.68750000000000 0.02733045134754 127.600 > 29 32 Te 0.12854864652367 0.93750000000000 0.02733045134754 127.600 > 29 33 Te 0.29326664922414 0.06250000000000 0.83987417619154 127.600 > 33 34 Te 0.29326664922414 0.31250000000000 0.83987417619154 127.600 > 33 35 Te 0.29326664922414 0.56250000000000 0.83987417619154 127.600 > 33 36 Te 0.29326664922414 0.81250000000000 0.83987417619154 127.600 > 33 37 Te 0.70673335077586 0.18750000000000 0.16012582380846 127.600 > 37 38 Te 0.70673335077586 0.43750000000000 0.16012582380846 127.600 > 37 39 Te 0.70673335077586 0.68750000000000 0.16012582380846 127.600 > 37 40 Te 0.70673335077586 0.93750000000000 0.16012582380846 127.600 > 37 41 Te 0.79326664922414 0.06250000000000 0.66012582380846 127.600 > 41 42 Te 0.79326664922414 0.31250000000000 0.66012582380846 127.600 > 41 43 Te 0.79326664922414 0.56250000000000 0.66012582380846 127.600 > 41 44 Te 0.79326664922414 0.81250000000000 0.66012582380846 127.600 > 41 45 Te 0.20673335077586 0.18750000000000 0.33987417619154 127.600 > 45 46 Te 0.20673335077586 0.43750000000000 0.33987417619154 127.600 > 45 47 Te 0.20673335077586 0.68750000000000 0.33987417619154 127.600 > 45 48 Te 0.20673335077586 0.93750000000000 0.33987417619154 127.600 > 45 49 Te 0.41142229728495 0.18750000000000 0.07729957516147 127.600 > 49 50 Te 0.41142229728495 0.43750000000000 0.07729957516147 127.600 > 49 51 Te 0.41142229728495 0.68750000000000 0.07729957516147 127.600 > 49 52 Te 0.41142229728495 0.93750000000000 0.07729957516147 127.600 > 49 53 Te 0.58857770271505 0.06250000000000 0.92270042483852 127.600 > 53 54 Te 0.58857770271505 0.31250000000000 0.92270042483852 127.600 > 53 55 Te 0.58857770271505 0.56250000000000 0.92270042483852 127.600 > 53 56 Te 0.58857770271505 0.81250000000000 0.92270042483852 127.600 > 53 57 Te 0.91142229728495 0.18750000000000 0.42270042483852 127.600 > 57 58 Te 0.91142229728495 0.43750000000000 0.42270042483852 127.600 > 57 59 Te 0.91142229728495 0.68750000000000 0.42270042483852 127.600 > 57 60 Te 0.91142229728495 0.93750000000000 0.42270042483852 127.600 > 57 61 Te 0.08857770271505 0.06250000000000 0.57729957516148 127.600 > 61 62 Te 0.08857770271505 0.31250000000000 0.57729957516148 127.600 > 61 63 Te 0.08857770271505 0.56250000000000 0.57729957516148 127.600 > 61 64 Te 0.08857770271505 0.81250000000000 0.57729957516148 127.600 > 61 65 Ba 0.25904933302246 0.18750000000000 0.66916148511198 137.327 > 65 66 Ba 0.25904933302246 0.43750000000000 0.66916148511198 137.327 > 65 67 Ba 0.25904933302246 0.68750000000000 0.66916148511198 137.327 > 65 68 Ba 0.25904933302246 0.93750000000000 0.66916148511198 137.327 > 65 69 Ba 0.74095066697754 0.06250000000000 0.33083851488802 137.327 > 69 70 Ba 0.74095066697754 0.31250000000000 0.33083851488802 137.327 > 69 71 Ba 0.74095066697754 0.56250000000000 0.33083851488802 137.327 > 69 72 Ba 0.74095066697754 0.81250000000000 0.33083851488802 137.327 > 69 73 Ba 0.75904933302246 0.18750000000000 0.83083851488802 137.327 > 73 74 Ba 0.75904933302246 0.43750000000000 0.83083851488802 137.327 > 73 75 Ba 0.75904933302246 0.68750000000000 0.83083851488802 137.327 > 73 76 Ba 0.75904933302246 0.93750000000000 0.83083851488802 137.327 > 73 77 Ba 0.24095066697754 0.06250000000000 0.16916148511198 137.327 > 77 78 Ba 0.24095066697754 0.31250000000000 0.16916148511198 137.327 > 77 79 Ba 0.24095066697754 0.56250000000000 0.16916148511198 137.327 > 77 80 Ba 0.24095066697754 0.81250000000000 0.16916148511198 137.327 > 77 81 Er 0.07901411659564 0.06250000000000 0.90365170138319 167.259 > 81 82 Er 0.07901411659564 0.31250000000000 0.90365170138319 167.259 > 81 83 Er 0.07901411659564 0.56250000000000 0.90365170138319 167.259 > 81 84 Er 0.07901411659564 0.81250000000000 0.90365170138319 167.259 > 81 85 Er 0.92098588340436 0.18750000000000 0.09634829861681 167.259 > 85 86 Er 0.92098588340436 0.43750000000000 0.09634829861681 167.259 > 85 87 Er 0.92098588340436 0.68750000000000 0.09634829861681 167.259 > 85 88 Er 0.92098588340436 0.93750000000000 0.09634829861681 167.259 > 85 89 Er 0.57901411659564 0.06250000000000 0.59634829861681 167.259 > 89 90 Er 0.57901411659564 0.31250000000000 0.59634829861681 167.259 > 89 91 Er 0.57901411659564 0.56250000000000 0.59634829861681 167.259 > 89 92 Er 0.57901411659564 0.81250000000000 0.59634829861681 167.259 > 89 93 Er 0.42098588340436 0.18750000000000 0.40365170138319 167.259 > 93 94 Er 0.42098588340436 0.43750000000000 0.40365170138319 167.259 > 93 95 Er 0.42098588340436 0.68750000000000 0.40365170138319 167.259 > 93 96 Er 0.42098588340436 0.93750000000000 0.40365170138319 167.259 > 93 97 Er 0.93877850430056 0.18750000000000 0.60930234153012 167.259 > 97 98 Er 0.93877850430056 0.43750000000000 0.60930234153012 167.259 > 97 99 Er 0.93877850430056 0.68750000000000 0.60930234153012 167.259 > 97 100 Er 0.93877850430056 0.93750000000000 0.60930234153012 167.259 > 97 101 Er 0.06122149569943 0.06250000000000 0.39069765846988 167.259 > 101 102 Er 0.06122149569943 0.31250000000000 0.39069765846988 167.259 > 101 103 Er 0.06122149569943 0.56250000000000 0.39069765846988 167.259 > 101 104 Er 0.06122149569943 0.81250000000000 0.39069765846988 167.259 > 101 105 Er 0.43877850430056 0.18750000000000 0.89069765846988 167.259 > 105 106 Er 0.43877850430056 0.43750000000000 0.89069765846988 167.259 > 105 107 Er 0.43877850430056 0.68750000000000 0.89069765846988 167.259 > 105 108 Er 0.43877850430056 0.93750000000000 0.89069765846988 167.259 > 105 109 Er 0.56122149569944 0.06250000000000 0.10930234153012 167.259 > 109 110 Er 0.56122149569944 0.31250000000000 0.10930234153012 167.259 > 109 111 Er 0.56122149569944 0.56250000000000 0.10930234153012 167.259 > 109 112 Er 0.56122149569944 0.81250000000000 0.10930234153012 167.259 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.6055689 0.0000000 0.0000000 0.0000000 10.6691402 0.0000000 0.0000000 0.0000000 9.8030461 -------------------------- Born effective charges -------------------------- 1 Te -1.9714167 0.0000000 0.5604673 0.0000000 -2.8049514 0.0000000 0.7615808 0.0000000 -3.7013755 2 Te -1.9714167 0.0000000 0.5604673 0.0000000 -2.8049514 0.0000000 0.7615808 0.0000000 -3.7013755 3 Te -1.9714167 0.0000000 -0.5604673 0.0000000 -2.8049514 0.0000000 -0.7615808 0.0000000 -3.7013755 4 Te -1.9714167 0.0000000 -0.5604673 0.0000000 -2.8049514 0.0000000 -0.7615808 0.0000000 -3.7013755 5 Te -2.3593133 0.0000000 0.1655120 0.0000000 -3.3406705 0.0000000 0.1693529 0.0000000 -2.9236140 6 Te -2.3593133 0.0000000 0.1655120 0.0000000 -3.3406705 0.0000000 0.1693529 0.0000000 -2.9236140 7 Te -2.3593133 0.0000000 -0.1655120 0.0000000 -3.3406705 0.0000000 -0.1693529 0.0000000 -2.9236140 8 Te -2.3593133 0.0000000 -0.1655120 0.0000000 -3.3406705 0.0000000 -0.1693529 0.0000000 -2.9236140 9 Te -3.5900040 0.0000000 -0.2402052 0.0000000 -3.4163198 0.0000000 -0.1984529 0.0000000 -2.2754379 10 Te -3.5900040 0.0000000 -0.2402052 0.0000000 -3.4163198 0.0000000 -0.1984529 0.0000000 -2.2754379 11 Te -3.5900040 0.0000000 0.2402052 0.0000000 -3.4163198 0.0000000 0.1984529 0.0000000 -2.2754379 12 Te -3.5900040 0.0000000 0.2402052 0.0000000 -3.4163198 0.0000000 0.1984529 0.0000000 -2.2754379 13 Te -2.7263275 0.0000000 -0.0443108 0.0000000 -3.1219626 0.0000000 -0.2180934 0.0000000 -2.6615834 14 Te -2.7263275 0.0000000 -0.0443108 0.0000000 -3.1219626 0.0000000 -0.2180934 0.0000000 -2.6615834 15 Te -2.7263275 0.0000000 0.0443108 0.0000000 -3.1219626 0.0000000 0.2180934 0.0000000 -2.6615834 16 Te -2.7263275 0.0000000 0.0443108 0.0000000 -3.1219626 0.0000000 0.2180934 0.0000000 -2.6615834 17 Ba 3.1326754 0.0000000 0.0361501 0.0000000 2.6069928 0.0000000 -0.2031856 0.0000000 3.0185995 18 Ba 3.1326754 0.0000000 0.0361501 0.0000000 2.6069928 0.0000000 -0.2031856 0.0000000 3.0185995 19 Ba 3.1326754 0.0000000 -0.0361501 0.0000000 2.6069928 0.0000000 0.2031856 0.0000000 3.0185995 20 Ba 3.1326754 0.0000000 -0.0361501 0.0000000 2.6069928 0.0000000 0.2031856 0.0000000 3.0185995 21 Er 3.8548608 0.0000000 -0.4163812 0.0000000 5.1654587 0.0000000 -0.2543302 0.0000000 3.8442967 22 Er 3.8548608 0.0000000 -0.4163812 0.0000000 5.1654587 0.0000000 -0.2543302 0.0000000 3.8442967 23 Er 3.8548608 0.0000000 0.4163812 0.0000000 5.1654587 0.0000000 0.2543302 0.0000000 3.8442967 24 Er 3.8548608 0.0000000 0.4163812 0.0000000 5.1654587 0.0000000 0.2543302 0.0000000 3.8442967 25 Er 3.6595253 0.0000000 -0.2503017 0.0000000 4.9114528 0.0000000 -0.1581856 0.0000000 4.6991145 26 Er 3.6595253 0.0000000 -0.2503017 0.0000000 4.9114528 0.0000000 -0.1581856 0.0000000 4.6991145 27 Er 3.6595253 0.0000000 0.2503017 0.0000000 4.9114528 0.0000000 0.1581856 0.0000000 4.6991145 28 Er 3.6595253 0.0000000 0.2503017 0.0000000 4.9114528 0.0000000 0.1581856 0.0000000 4.6991145 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 11 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 293, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 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 0.808 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.285 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.597 ( 0.000 0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 15.616 0.000 0.000) 15.616 0.341 ( 17.887 0.000 0.000) 17.887 0.566 ( 29.687 0.000 0.000) 29.687 0.785 ( -8.029 0.000 0.000) 8.029 0.848 ( 1.587 0.000 0.000) 1.587 0.864 ( -7.690 0.000 0.000) 7.690 0.951 ( -2.997 0.000 0.000) 2.997 1.054 ( 4.026 0.000 0.000) 4.026 1.092 ( -0.345 0.000 0.000) 0.345 1.092 ( -1.549 0.000 0.000) 1.549 1.159 ( -2.341 0.000 0.000) 2.341 1.167 ( -2.998 0.000 0.000) 2.998 1.262 ( -4.391 0.000 0.000) 4.391 1.290 ( 1.874 0.000 0.000) 1.874 1.296 ( 1.114 0.000 0.000) 1.114 1.382 ( -3.669 0.000 0.000) 3.669 1.415 ( 3.567 0.000 0.000) 3.567 1.437 ( 2.867 0.000 0.000) 2.867 1.507 ( -2.760 0.000 0.000) 2.760 1.663 ( -10.189 0.000 0.000) 10.189 1.753 ( 3.926 0.000 0.000) 3.926 1.920 ( 3.318 0.000 0.000) 3.318 1.922 ( -1.655 0.000 0.000) 1.655 1.941 ( -0.963 0.000 0.000) 0.963 1.968 ( 3.129 0.000 0.000) 3.129 2.055 ( 0.922 0.000 0.000) 0.922 2.057 ( -0.222 0.000 0.000) 0.222 2.064 ( -6.312 0.000 0.000) 6.312 2.078 ( -3.640 0.000 0.000) 3.640 2.118 ( -3.443 0.000 0.000) 3.443 2.126 ( 1.505 0.000 0.000) 1.505 2.256 ( -3.896 0.000 0.000) 3.896 2.379 ( -6.610 0.000 0.000) 6.610 2.451 ( 6.422 0.000 0.000) 6.422 2.454 ( -8.316 0.000 0.000) 8.316 2.543 ( 0.035 0.000 0.000) 0.035 2.696 ( 1.861 0.000 0.000) 1.861 2.715 ( 0.661 0.000 0.000) 0.661 2.765 ( 2.858 0.000 0.000) 2.858 2.798 ( 2.358 0.000 0.000) 2.358 2.813 ( -1.807 0.000 0.000) 1.807 2.828 ( 0.480 0.000 0.000) 0.480 2.837 ( 2.199 0.000 0.000) 2.199 2.848 ( 6.541 0.000 0.000) 6.541 2.903 ( -0.281 0.000 0.000) 0.281 2.911 ( -0.646 0.000 0.000) 0.646 2.954 ( 0.237 0.000 0.000) 0.237 2.987 ( 0.343 0.000 0.000) 0.343 3.010 ( -2.497 0.000 0.000) 2.497 3.065 ( 0.100 0.000 0.000) 0.100 3.072 ( 0.343 0.000 0.000) 0.343 3.092 ( -1.348 0.000 0.000) 1.348 3.166 ( 0.385 0.000 0.000) 0.385 3.218 ( -1.866 0.000 0.000) 1.866 3.264 ( -0.611 0.000 0.000) 0.611 3.269 ( -0.561 0.000 0.000) 0.561 3.284 ( -0.377 0.000 0.000) 0.377 3.316 ( 0.978 0.000 0.000) 0.978 3.328 ( 1.669 0.000 0.000) 1.669 3.346 ( 0.962 0.000 0.000) 0.962 3.346 ( -0.412 0.000 0.000) 0.412 3.372 ( -0.595 0.000 0.000) 0.595 3.392 ( 1.800 0.000 0.000) 1.800 3.434 ( 4.442 0.000 0.000) 4.442 3.498 ( 7.618 0.000 0.000) 7.618 3.536 ( -0.941 0.000 0.000) 0.941 3.595 ( 3.331 0.000 0.000) 3.331 3.615 ( 0.358 0.000 0.000) 0.358 3.721 ( 1.436 0.000 0.000) 1.436 3.725 ( 0.087 0.000 0.000) 0.087 3.853 ( 4.354 0.000 0.000) 4.354 3.881 ( -5.550 0.000 0.000) 5.550 4.056 ( -7.042 0.000 0.000) 7.042 4.056 ( 0.470 0.000 0.000) 0.470 4.096 ( -1.233 0.000 0.000) 1.233 4.203 ( -3.649 0.000 0.000) 3.649 4.263 ( -1.127 0.000 0.000) 1.127 4.266 ( -0.297 0.000 0.000) 0.297 4.375 ( 2.651 0.000 0.000) 2.651 4.504 ( -3.629 0.000 0.000) 3.629 4.636 ( 2.333 0.000 0.000) 2.333 4.641 ( 3.131 0.000 0.000) 3.131 4.762 ( -0.952 0.000 0.000) 0.952 4.762 ( -1.492 0.000 0.000) 1.492 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -13.839 0.000 0.000) 13.839 0.568 ( 13.839 0.000 0.000) 13.839 0.647 ( -14.877 0.000 0.000) 14.877 0.647 ( 14.877 0.000 0.000) 14.877 0.892 ( -3.665 0.000 0.000) 3.665 0.892 ( 3.665 0.000 0.000) 3.665 1.070 ( -15.605 0.000 0.000) 15.605 1.070 ( 15.605 0.000 0.000) 15.605 1.102 ( -1.442 0.000 0.000) 1.442 1.102 ( 1.442 0.000 0.000) 1.442 1.137 ( -11.602 0.000 0.000) 11.602 1.137 ( 11.602 0.000 0.000) 11.602 1.162 ( -5.283 0.000 0.000) 5.283 1.162 ( 5.283 0.000 0.000) 5.283 1.308 ( -0.003 0.000 0.000) 0.003 1.308 ( 0.003 0.000 0.000) 0.003 1.468 ( -2.324 0.000 0.000) 2.324 1.468 ( 2.324 0.000 0.000) 2.324 1.503 ( -4.226 0.000 0.000) 4.226 1.503 ( 4.226 0.000 0.000) 4.226 1.901 ( -5.599 0.000 0.000) 5.599 1.901 ( 5.599 0.000 0.000) 5.599 1.932 ( -4.801 0.000 0.000) 4.801 1.932 ( 4.801 0.000 0.000) 4.801 1.997 ( -4.651 0.000 0.000) 4.651 1.997 ( 4.651 0.000 0.000) 4.651 2.041 ( -4.455 0.000 0.000) 4.455 2.041 ( 4.455 0.000 0.000) 4.455 2.057 ( -0.384 0.000 0.000) 0.384 2.057 ( 0.384 0.000 0.000) 0.384 2.188 ( -4.504 0.000 0.000) 4.504 2.188 ( 4.504 0.000 0.000) 4.504 2.327 ( -3.352 0.000 0.000) 3.352 2.327 ( 3.352 0.000 0.000) 3.352 2.532 ( -1.994 0.000 0.000) 1.994 2.532 ( 1.994 0.000 0.000) 1.994 2.723 ( -0.335 0.000 0.000) 0.335 2.723 ( 0.335 0.000 0.000) 0.335 2.772 ( -0.563 0.000 0.000) 0.563 2.772 ( 0.563 0.000 0.000) 0.563 2.830 ( -0.681 0.000 0.000) 0.681 2.830 ( 0.681 0.000 0.000) 0.681 2.883 ( -2.166 0.000 0.000) 2.166 2.883 ( 2.166 0.000 0.000) 2.166 2.952 ( -2.437 0.000 0.000) 2.437 2.952 ( 2.437 0.000 0.000) 2.437 2.968 ( -1.545 0.000 0.000) 1.545 2.968 ( 1.545 0.000 0.000) 1.545 3.003 ( -6.709 0.000 0.000) 6.709 3.003 ( 6.709 0.000 0.000) 6.709 3.070 ( -0.400 0.000 0.000) 0.400 3.070 ( 0.400 0.000 0.000) 0.400 3.184 ( -1.540 0.000 0.000) 1.540 3.184 ( 1.540 0.000 0.000) 1.540 3.261 ( -0.197 0.000 0.000) 0.197 3.261 ( 0.197 0.000 0.000) 0.197 3.318 ( -2.720 0.000 0.000) 2.720 3.318 ( 2.720 0.000 0.000) 2.720 3.334 ( -0.883 0.000 0.000) 0.883 3.334 ( 0.883 0.000 0.000) 0.883 3.355 ( -1.208 0.000 0.000) 1.208 3.355 ( 1.208 0.000 0.000) 1.208 3.455 ( -2.837 0.000 0.000) 2.837 3.455 ( 2.837 0.000 0.000) 2.837 3.542 ( -1.739 0.000 0.000) 1.739 3.542 ( 1.739 0.000 0.000) 1.739 3.644 ( -0.247 0.000 0.000) 0.247 3.644 ( 0.247 0.000 0.000) 0.247 3.732 ( -1.907 0.000 0.000) 1.907 3.732 ( 1.907 0.000 0.000) 1.907 3.882 ( -7.404 0.000 0.000) 7.404 3.882 ( 7.404 0.000 0.000) 7.404 3.976 ( -5.735 0.000 0.000) 5.735 3.976 ( 5.735 0.000 0.000) 5.735 4.134 ( -3.460 0.000 0.000) 3.460 4.134 ( 3.460 0.000 0.000) 3.460 4.258 ( -0.336 0.000 0.000) 0.336 4.258 ( 0.336 0.000 0.000) 0.336 4.434 ( -3.639 0.000 0.000) 3.639 4.434 ( 3.639 0.000 0.000) 3.639 4.674 ( -0.631 0.000 0.000) 0.631 4.674 ( 0.631 0.000 0.000) 0.631 4.743 ( -0.342 0.000 0.000) 0.342 4.743 ( 0.342 0.000 0.000) 0.342 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 0.000 18.213 0.000) 18.213 0.417 ( 0.000 19.785 0.000) 19.785 0.699 ( 0.000 31.992 0.000) 31.992 0.865 ( 0.000 5.135 0.000) 5.135 0.951 ( 0.000 5.656 0.000) 5.656 0.990 ( 0.000 4.605 0.000) 4.605 1.020 ( 0.000 3.183 0.000) 3.183 1.095 ( 0.000 4.954 0.000) 4.954 1.150 ( 0.000 2.410 0.000) 2.410 1.191 ( 0.000 6.039 0.000) 6.039 1.209 ( 0.000 2.435 0.000) 2.435 1.238 ( 0.000 -0.584 0.000) 0.584 1.266 ( 0.000 5.406 0.000) 5.406 1.347 ( 0.000 3.312 0.000) 3.312 1.379 ( 0.000 -0.471 0.000) 0.471 1.381 ( 0.000 12.394 0.000) 12.394 1.396 ( 0.000 2.850 0.000) 2.850 1.470 ( 0.000 4.710 0.000) 4.710 1.644 ( 0.000 -8.917 0.000) 8.917 1.684 ( 0.000 2.764 0.000) 2.764 1.689 ( 0.000 11.612 0.000) 11.612 1.895 ( 0.000 1.137 0.000) 1.137 1.948 ( 0.000 -3.040 0.000) 3.040 1.969 ( 0.000 -0.319 0.000) 0.319 1.978 ( 0.000 -1.900 0.000) 1.900 2.068 ( 0.000 3.096 0.000) 3.096 2.093 ( 0.000 -2.217 0.000) 2.217 2.126 ( 0.000 -1.669 0.000) 1.669 2.166 ( 0.000 2.290 0.000) 2.290 2.178 ( 0.000 12.834 0.000) 12.834 2.211 ( 0.000 7.396 0.000) 7.396 2.338 ( 0.000 2.437 0.000) 2.437 2.348 ( 0.000 0.288 0.000) 0.288 2.464 ( 0.000 -0.620 0.000) 0.620 2.499 ( 0.000 3.028 0.000) 3.028 2.511 ( 0.000 -2.434 0.000) 2.434 2.617 ( 0.000 -3.177 0.000) 3.177 2.617 ( 0.000 -3.733 0.000) 3.733 2.650 ( 0.000 -0.855 0.000) 0.855 2.690 ( 0.000 -4.282 0.000) 4.282 2.755 ( 0.000 -4.650 0.000) 4.650 2.819 ( 0.000 -0.040 0.000) 0.040 2.833 ( 0.000 -1.487 0.000) 1.487 2.873 ( 0.000 -3.774 0.000) 3.774 2.930 ( 0.000 4.581 0.000) 4.581 2.966 ( 0.000 -0.571 0.000) 0.571 2.983 ( 0.000 5.934 0.000) 5.934 2.988 ( 0.000 5.138 0.000) 5.138 3.087 ( 0.000 3.507 0.000) 3.507 3.106 ( 0.000 1.739 0.000) 1.739 3.108 ( 0.000 3.565 0.000) 3.565 3.134 ( 0.000 4.013 0.000) 4.013 3.197 ( 0.000 -2.324 0.000) 2.324 3.276 ( 0.000 0.254 0.000) 0.254 3.283 ( 0.000 8.175 0.000) 8.175 3.319 ( 0.000 1.228 0.000) 1.228 3.354 ( 0.000 0.824 0.000) 0.824 3.366 ( 0.000 5.860 0.000) 5.860 3.372 ( 0.000 2.182 0.000) 2.182 3.383 ( 0.000 2.165 0.000) 2.165 3.391 ( 0.000 8.695 0.000) 8.695 3.417 ( 0.000 8.346 0.000) 8.346 3.506 ( 0.000 6.648 0.000) 6.648 3.511 ( 0.000 9.354 0.000) 9.354 3.547 ( 0.000 -0.177 0.000) 0.177 3.571 ( 0.000 1.504 0.000) 1.504 3.604 ( 0.000 -0.651 0.000) 0.651 3.705 ( 0.000 -1.237 0.000) 1.237 3.728 ( 0.000 0.953 0.000) 0.953 3.760 ( 0.000 -0.829 0.000) 0.829 3.796 ( 0.000 -1.769 0.000) 1.769 3.964 ( 0.000 0.948 0.000) 0.948 4.011 ( 0.000 -0.760 0.000) 0.760 4.101 ( 0.000 -0.920 0.000) 0.920 4.104 ( 0.000 -2.520 0.000) 2.520 4.224 ( 0.000 -3.301 0.000) 3.301 4.231 ( 0.000 -4.802 0.000) 4.802 4.271 ( 0.000 -6.657 0.000) 6.657 4.275 ( 0.000 -1.217 0.000) 1.217 4.523 ( 0.000 -6.771 0.000) 6.771 4.542 ( 0.000 -6.220 0.000) 6.220 4.544 ( 0.000 -4.750 0.000) 4.750 4.676 ( 0.000 -0.798 0.000) 0.798 4.700 ( 0.000 -6.332 0.000) 6.332 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 11.477 11.841 0.000) 16.490 0.502 ( 8.237 15.696 0.000) 17.726 0.853 ( 0.837 12.157 0.000) 12.185 0.877 ( 2.385 8.680 0.000) 9.002 0.902 ( 7.221 14.283 0.000) 16.005 0.955 ( -6.211 6.709 0.000) 9.142 0.994 ( -2.804 4.269 0.000) 5.107 1.071 ( -3.047 -0.434 0.000) 3.078 1.104 ( -0.019 4.768 0.000) 4.768 1.180 ( 0.590 4.939 0.000) 4.974 1.215 ( -1.916 2.515 0.000) 3.162 1.219 ( 0.458 3.928 0.000) 3.954 1.292 ( -1.288 2.481 0.000) 2.795 1.335 ( -0.016 5.928 0.000) 5.928 1.383 ( 0.340 10.228 0.000) 10.233 1.407 ( 1.946 0.680 0.000) 2.062 1.434 ( 3.267 2.342 0.000) 4.020 1.507 ( 3.612 6.282 0.000) 7.246 1.601 ( -6.244 -1.630 0.000) 6.454 1.655 ( -3.075 8.471 0.000) 9.012 1.725 ( 4.047 -1.578 0.000) 4.344 1.876 ( -3.125 1.453 0.000) 3.446 1.912 ( -4.129 -6.565 0.000) 7.756 1.946 ( 0.764 0.770 0.000) 1.085 1.953 ( -2.660 -1.872 0.000) 3.253 2.049 ( -3.893 -0.249 0.000) 3.901 2.055 ( -1.470 4.890 0.000) 5.106 2.082 ( -3.249 0.268 0.000) 3.260 2.135 ( -0.798 6.924 0.000) 6.970 2.140 ( -1.530 2.709 0.000) 3.112 2.252 ( 3.228 7.289 0.000) 7.971 2.290 ( -0.860 2.088 0.000) 2.258 2.433 ( -3.363 4.924 0.000) 5.963 2.454 ( -3.834 0.417 0.000) 3.857 2.462 ( 2.918 3.217 0.000) 4.343 2.520 ( 1.091 -1.511 0.000) 1.863 2.593 ( 0.576 -2.526 0.000) 2.591 2.620 ( 0.909 -6.604 0.000) 6.666 2.680 ( 1.032 -4.751 0.000) 4.862 2.731 ( 2.427 -4.415 0.000) 5.038 2.780 ( -3.185 -2.759 0.000) 4.213 2.790 ( 3.090 -3.910 0.000) 4.984 2.818 ( -0.004 -1.418 0.000) 1.418 2.895 ( 0.551 -3.355 0.000) 3.400 2.933 ( 1.564 2.557 0.000) 2.997 2.968 ( 3.243 4.474 0.000) 5.526 2.992 ( 0.595 5.482 0.000) 5.515 3.018 ( -0.145 3.978 0.000) 3.980 3.058 ( -2.058 3.023 0.000) 3.657 3.105 ( -0.289 3.279 0.000) 3.292 3.114 ( -0.049 2.696 0.000) 2.697 3.140 ( -1.574 3.577 0.000) 3.908 3.222 ( 3.077 -1.927 0.000) 3.631 3.271 ( 0.004 4.708 0.000) 4.708 3.325 ( 2.136 4.965 0.000) 5.405 3.344 ( -0.225 3.079 0.000) 3.087 3.351 ( 1.274 1.353 0.000) 1.858 3.369 ( -0.623 7.658 0.000) 7.684 3.376 ( 0.523 3.178 0.000) 3.221 3.389 ( 2.268 1.139 0.000) 2.538 3.389 ( 0.298 4.937 0.000) 4.946 3.460 ( 3.287 7.493 0.000) 8.182 3.491 ( -0.353 8.541 0.000) 8.549 3.520 ( -2.641 0.946 0.000) 2.805 3.571 ( 4.033 5.894 0.000) 7.141 3.608 ( 0.598 2.513 0.000) 2.583 3.608 ( 0.719 -0.470 0.000) 0.859 3.625 ( -5.279 7.041 0.000) 8.800 3.715 ( 0.682 -1.010 0.000) 1.218 3.741 ( 2.578 0.838 0.000) 2.711 3.841 ( 4.181 -1.182 0.000) 4.345 3.876 ( -6.702 1.010 0.000) 6.778 4.036 ( -6.915 -2.185 0.000) 7.252 4.045 ( 0.885 -1.498 0.000) 1.740 4.079 ( -2.599 -1.415 0.000) 2.960 4.188 ( -3.641 -2.034 0.000) 4.171 4.214 ( 0.739 -3.880 0.000) 3.950 4.258 ( -0.952 -0.502 0.000) 1.076 4.321 ( 3.508 -4.802 0.000) 5.947 4.474 ( -4.118 -4.143 0.000) 5.841 4.555 ( 1.322 -7.100 0.000) 7.222 4.573 ( 1.819 -5.892 0.000) 6.166 4.663 ( -0.680 -5.258 0.000) 5.302 4.691 ( -0.902 -6.277 0.000) 6.342 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -7.260 9.594 0.000) 12.031 0.674 ( 7.260 9.594 0.000) 12.031 0.760 ( -10.286 7.634 0.000) 12.809 0.760 ( 10.286 7.634 0.000) 12.809 0.937 ( -3.606 4.130 0.000) 5.482 0.937 ( 3.606 4.130 0.000) 5.482 1.067 ( -1.042 2.177 0.000) 2.413 1.067 ( 1.042 2.177 0.000) 2.413 1.173 ( -5.664 7.459 0.000) 9.366 1.173 ( 5.664 7.459 0.000) 9.366 1.231 ( -4.330 4.482 0.000) 6.232 1.231 ( 4.330 4.482 0.000) 6.232 1.262 ( -8.137 7.820 0.000) 11.285 1.262 ( 8.137 7.820 0.000) 11.285 1.397 ( -1.567 7.992 0.000) 8.144 1.397 ( 1.567 7.992 0.000) 8.144 1.487 ( -2.701 1.802 0.000) 3.246 1.487 ( 2.701 1.802 0.000) 3.246 1.584 ( -4.330 7.855 0.000) 8.969 1.584 ( 4.330 7.855 0.000) 8.969 1.817 ( -5.428 -8.340 0.000) 9.950 1.817 ( 5.428 -8.340 0.000) 9.950 1.882 ( -3.798 -1.461 0.000) 4.069 1.882 ( 3.798 -1.461 0.000) 4.069 1.986 ( -2.804 1.340 0.000) 3.107 1.986 ( 2.804 1.340 0.000) 3.107 2.042 ( -0.612 3.049 0.000) 3.110 2.042 ( 0.612 3.049 0.000) 3.110 2.129 ( -0.175 3.789 0.000) 3.793 2.129 ( 0.175 3.789 0.000) 3.793 2.324 ( -4.327 5.112 0.000) 6.697 2.324 ( 4.327 5.112 0.000) 6.697 2.346 ( -5.258 5.861 0.000) 7.874 2.346 ( 5.258 5.861 0.000) 7.874 2.525 ( -1.280 0.373 0.000) 1.333 2.525 ( 1.280 0.373 0.000) 1.333 2.620 ( -0.894 -5.835 0.000) 5.903 2.620 ( 0.894 -5.835 0.000) 5.903 2.703 ( -2.418 -4.367 0.000) 4.991 2.703 ( 2.418 -4.367 0.000) 4.991 2.793 ( -1.619 -3.480 0.000) 3.838 2.793 ( 1.619 -3.480 0.000) 3.838 2.869 ( -3.147 -3.911 0.000) 5.019 2.869 ( 3.147 -3.911 0.000) 5.019 2.983 ( -2.493 3.411 0.000) 4.225 2.983 ( 2.493 3.411 0.000) 4.225 3.008 ( -0.579 4.181 0.000) 4.221 3.008 ( 0.579 4.181 0.000) 4.221 3.072 ( -4.256 4.103 0.000) 5.912 3.072 ( 4.256 4.103 0.000) 5.912 3.107 ( -0.309 2.973 0.000) 2.989 3.107 ( 0.309 2.973 0.000) 2.989 3.265 ( -1.039 0.330 0.000) 1.090 3.265 ( 1.039 0.330 0.000) 1.090 3.341 ( -0.293 6.310 0.000) 6.317 3.341 ( 0.293 6.310 0.000) 6.317 3.361 ( -0.284 5.702 0.000) 5.710 3.361 ( 0.284 5.702 0.000) 5.710 3.381 ( -0.687 4.031 0.000) 4.089 3.381 ( 0.687 4.031 0.000) 4.089 3.458 ( -3.465 1.607 0.000) 3.820 3.458 ( 3.465 1.607 0.000) 3.820 3.492 ( -0.349 9.961 0.000) 9.967 3.492 ( 0.349 9.961 0.000) 9.967 3.571 ( -1.484 2.832 0.000) 3.197 3.571 ( 1.484 2.832 0.000) 3.197 3.649 ( -0.816 0.602 0.000) 1.014 3.649 ( 0.816 0.602 0.000) 1.014 3.757 ( -5.095 1.100 0.000) 5.212 3.757 ( 5.095 1.100 0.000) 5.212 3.862 ( -8.765 -0.458 0.000) 8.777 3.862 ( 8.765 -0.458 0.000) 8.777 3.959 ( -5.808 -2.085 0.000) 6.171 3.959 ( 5.808 -2.085 0.000) 6.171 4.115 ( -3.772 -1.721 0.000) 4.146 4.115 ( 3.772 -1.721 0.000) 4.146 4.239 ( -1.267 -1.366 0.000) 1.862 4.239 ( 1.267 -1.366 0.000) 1.862 4.393 ( -4.306 -3.705 0.000) 5.681 4.393 ( 4.306 -3.705 0.000) 5.681 4.581 ( -1.002 -7.911 0.000) 7.974 4.581 ( 1.002 -7.911 0.000) 7.974 4.669 ( -1.258 -6.109 0.000) 6.237 4.669 ( 1.258 -6.109 0.000) 6.237 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.000 16.309 0.000) 16.309 0.811 ( 0.000 18.016 0.000) 18.016 0.994 ( 0.000 6.560 0.000) 6.560 1.076 ( 0.000 4.997 0.000) 4.997 1.082 ( 0.000 4.440 0.000) 4.440 1.111 ( 0.000 5.070 0.000) 5.070 1.205 ( 0.000 5.690 0.000) 5.690 1.221 ( 0.000 3.670 0.000) 3.670 1.232 ( 0.000 12.370 0.000) 12.370 1.250 ( 0.000 2.104 0.000) 2.104 1.314 ( 0.000 8.087 0.000) 8.087 1.328 ( 0.000 1.606 0.000) 1.606 1.346 ( 0.000 15.968 0.000) 15.968 1.423 ( 0.000 3.330 0.000) 3.330 1.454 ( 0.000 6.507 0.000) 6.507 1.486 ( 0.000 5.997 0.000) 5.997 1.499 ( 0.000 -3.592 0.000) 3.592 1.566 ( 0.000 4.927 0.000) 4.927 1.708 ( 0.000 -0.364 0.000) 0.364 1.722 ( 0.000 10.524 0.000) 10.524 1.848 ( 0.000 0.631 0.000) 0.631 1.914 ( 0.000 -0.234 0.000) 0.234 1.942 ( 0.000 2.394 0.000) 2.394 1.989 ( 0.000 10.057 0.000) 10.057 1.999 ( 0.000 3.264 0.000) 3.264 2.045 ( 0.000 -2.001 0.000) 2.001 2.062 ( 0.000 -3.950 0.000) 3.950 2.188 ( 0.000 7.467 0.000) 7.467 2.261 ( 0.000 5.132 0.000) 5.132 2.315 ( 0.000 -0.915 0.000) 0.915 2.394 ( 0.000 4.150 0.000) 4.150 2.400 ( 0.000 5.094 0.000) 5.094 2.413 ( 0.000 -5.407 0.000) 5.407 2.416 ( 0.000 0.356 0.000) 0.356 2.457 ( 0.000 -4.241 0.000) 4.241 2.487 ( 0.000 11.016 0.000) 11.016 2.574 ( 0.000 -1.721 0.000) 1.721 2.584 ( 0.000 -6.057 0.000) 6.057 2.658 ( 0.000 2.520 0.000) 2.520 2.690 ( 0.000 7.448 0.000) 7.448 2.707 ( 0.000 1.246 0.000) 1.246 2.769 ( 0.000 -3.616 0.000) 3.616 2.792 ( 0.000 -3.185 0.000) 3.185 2.795 ( 0.000 -2.017 0.000) 2.017 2.985 ( 0.000 1.309 0.000) 1.309 3.026 ( 0.000 3.791 0.000) 3.791 3.066 ( 0.000 1.813 0.000) 1.813 3.099 ( 0.000 3.926 0.000) 3.926 3.116 ( 0.000 -0.595 0.000) 0.595 3.149 ( 0.000 2.093 0.000) 2.093 3.176 ( 0.000 2.070 0.000) 2.070 3.194 ( 0.000 3.049 0.000) 3.049 3.217 ( 0.000 3.817 0.000) 3.817 3.303 ( 0.000 2.161 0.000) 2.161 3.326 ( 0.000 0.986 0.000) 0.986 3.377 ( 0.000 1.424 0.000) 1.424 3.386 ( 0.000 1.899 0.000) 1.899 3.416 ( 0.000 1.237 0.000) 1.237 3.462 ( 0.000 3.365 0.000) 3.365 3.530 ( 0.000 0.853 0.000) 0.853 3.536 ( 0.000 9.412 0.000) 9.412 3.584 ( 0.000 3.029 0.000) 3.029 3.587 ( 0.000 -1.105 0.000) 1.105 3.599 ( 0.000 0.595 0.000) 0.595 3.600 ( 0.000 7.017 0.000) 7.017 3.616 ( 0.000 4.251 0.000) 4.251 3.644 ( 0.000 1.531 0.000) 1.531 3.661 ( 0.000 -2.942 0.000) 2.942 3.720 ( 0.000 -2.061 0.000) 2.061 3.766 ( 0.000 4.274 0.000) 4.274 3.772 ( 0.000 0.683 0.000) 0.683 3.964 ( 0.000 -3.898 0.000) 3.898 4.006 ( 0.000 0.077 0.000) 0.077 4.049 ( 0.000 -2.746 0.000) 2.746 4.078 ( 0.000 -6.037 0.000) 6.037 4.135 ( 0.000 -1.300 0.000) 1.300 4.141 ( 0.000 -4.348 0.000) 4.348 4.163 ( 0.000 2.650 0.000) 2.650 4.260 ( 0.000 0.104 0.000) 0.104 4.370 ( 0.000 -6.673 0.000) 6.673 4.387 ( 0.000 -7.807 0.000) 7.807 4.417 ( 0.000 -7.201 0.000) 7.201 4.542 ( 0.000 -8.030 0.000) 8.030 4.640 ( 0.000 -2.701 0.000) 2.701 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 3.536 13.366 0.000) 13.826 0.846 ( 3.498 16.454 0.000) 16.822 0.994 ( -0.316 6.440 0.000) 6.448 1.057 ( -2.027 9.658 0.000) 9.868 1.066 ( -7.701 3.004 0.000) 8.266 1.107 ( 1.032 5.321 0.000) 5.420 1.119 ( -1.840 6.529 0.000) 6.783 1.213 ( 1.091 4.315 0.000) 4.451 1.248 ( 0.155 6.094 0.000) 6.096 1.270 ( -0.070 3.759 0.000) 3.760 1.297 ( -0.864 7.560 0.000) 7.609 1.352 ( -0.780 2.280 0.000) 2.409 1.403 ( 5.669 16.333 0.000) 17.289 1.419 ( 2.731 0.736 0.000) 2.829 1.476 ( 1.151 5.001 0.000) 5.132 1.498 ( 0.787 4.259 0.000) 4.331 1.536 ( 3.020 0.463 0.000) 3.055 1.559 ( -0.313 6.570 0.000) 6.578 1.673 ( -2.813 -2.241 0.000) 3.596 1.705 ( -2.463 1.071 0.000) 2.686 1.821 ( -1.729 6.480 0.000) 6.707 1.866 ( -2.781 4.661 0.000) 5.428 1.913 ( -4.941 -0.859 0.000) 5.015 1.933 ( -3.213 1.209 0.000) 3.433 2.016 ( 2.640 9.182 0.000) 9.554 2.052 ( 0.622 0.783 0.000) 1.000 2.111 ( 2.104 2.985 0.000) 3.652 2.202 ( 0.033 9.152 0.000) 9.152 2.256 ( -0.327 7.679 0.000) 7.686 2.294 ( -2.040 4.457 0.000) 4.902 2.316 ( -3.027 3.631 0.000) 4.727 2.394 ( -0.083 2.419 0.000) 2.421 2.414 ( 0.073 -3.334 0.000) 3.335 2.455 ( 3.440 -3.416 0.000) 4.848 2.469 ( 0.957 -6.488 0.000) 6.559 2.558 ( 2.751 7.446 0.000) 7.938 2.584 ( 1.189 0.970 0.000) 1.534 2.610 ( -4.292 5.785 0.000) 7.203 2.619 ( 2.385 -2.828 0.000) 3.699 2.671 ( 0.409 0.663 0.000) 0.779 2.711 ( 0.240 -0.700 0.000) 0.740 2.733 ( -4.124 -1.141 0.000) 4.278 2.760 ( -0.776 -3.249 0.000) 3.341 2.800 ( -1.126 -5.104 0.000) 5.227 2.982 ( 1.619 1.679 0.000) 2.332 3.059 ( 2.919 3.668 0.000) 4.688 3.094 ( -0.733 1.295 0.000) 1.488 3.099 ( 1.074 3.149 0.000) 3.327 3.115 ( -0.643 4.435 0.000) 4.481 3.171 ( 0.816 -0.358 0.000) 0.891 3.172 ( 0.823 2.582 0.000) 2.710 3.181 ( -1.171 3.167 0.000) 3.376 3.239 ( 1.187 3.543 0.000) 3.737 3.302 ( -1.554 0.439 0.000) 1.615 3.356 ( 1.405 0.166 0.000) 1.415 3.376 ( 0.344 1.023 0.000) 1.079 3.382 ( 4.471 1.048 0.000) 4.592 3.438 ( 0.632 2.624 0.000) 2.699 3.463 ( -0.041 2.816 0.000) 2.816 3.504 ( -2.337 1.626 0.000) 2.846 3.542 ( 0.360 6.981 0.000) 6.990 3.566 ( -1.226 4.428 0.000) 4.595 3.588 ( 0.780 -1.566 0.000) 1.750 3.614 ( 1.599 3.440 0.000) 3.793 3.624 ( 2.406 2.425 0.000) 3.416 3.642 ( 0.635 2.915 0.000) 2.984 3.660 ( 1.460 -0.491 0.000) 1.540 3.685 ( 2.142 0.335 0.000) 2.168 3.701 ( -1.367 1.117 0.000) 1.765 3.755 ( -1.071 3.546 0.000) 3.704 3.803 ( 3.324 -2.074 0.000) 3.918 3.943 ( -4.111 -0.608 0.000) 4.156 3.996 ( 2.485 -1.196 0.000) 2.758 4.010 ( -3.849 0.529 0.000) 3.885 4.043 ( -5.290 1.282 0.000) 5.443 4.120 ( -2.172 -3.960 0.000) 4.516 4.131 ( 3.620 -5.923 0.000) 6.942 4.246 ( 4.563 0.458 0.000) 4.586 4.247 ( -1.643 -0.646 0.000) 1.766 4.334 ( -2.566 -6.859 0.000) 7.323 4.388 ( 0.504 -7.894 0.000) 7.910 4.431 ( 0.742 -7.667 0.000) 7.702 4.537 ( -0.459 -7.692 0.000) 7.706 4.595 ( -4.046 -2.272 0.000) 4.640 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -6.167 8.278 0.000) 10.323 0.878 ( 6.167 8.278 0.000) 10.323 0.948 ( -2.446 11.345 0.000) 11.606 0.948 ( 2.446 11.345 0.000) 11.606 1.061 ( -2.493 7.772 0.000) 8.162 1.061 ( 2.493 7.772 0.000) 8.162 1.177 ( -3.832 6.850 0.000) 7.849 1.177 ( 3.832 6.850 0.000) 7.849 1.275 ( -0.325 3.492 0.000) 3.507 1.275 ( 0.325 3.492 0.000) 3.507 1.303 ( -2.582 3.589 0.000) 4.421 1.303 ( 2.582 3.589 0.000) 4.421 1.477 ( -0.491 6.450 0.000) 6.468 1.477 ( 0.491 6.450 0.000) 6.468 1.495 ( -1.686 1.831 0.000) 2.489 1.495 ( 1.686 1.831 0.000) 2.489 1.560 ( -0.001 5.514 0.000) 5.514 1.560 ( 0.001 5.514 0.000) 5.514 1.656 ( -1.255 -3.670 0.000) 3.879 1.656 ( 1.255 -3.670 0.000) 3.879 1.821 ( -1.971 9.372 0.000) 9.577 1.821 ( 1.971 9.372 0.000) 9.577 1.871 ( -1.079 1.332 0.000) 1.714 1.871 ( 1.079 1.332 0.000) 1.714 2.055 ( -1.046 5.896 0.000) 5.988 2.055 ( 1.046 5.896 0.000) 5.988 2.152 ( -3.386 6.503 0.000) 7.332 2.152 ( 3.386 6.503 0.000) 7.332 2.258 ( -0.837 9.770 0.000) 9.806 2.258 ( 0.837 9.770 0.000) 9.806 2.351 ( -3.752 0.494 0.000) 3.784 2.351 ( 3.752 0.494 0.000) 3.784 2.450 ( -2.689 -5.797 0.000) 6.390 2.450 ( 2.689 -5.797 0.000) 6.390 2.526 ( -3.877 -0.318 0.000) 3.890 2.526 ( 3.877 -0.318 0.000) 3.890 2.591 ( -0.867 6.779 0.000) 6.834 2.591 ( 0.867 6.779 0.000) 6.834 2.656 ( -2.659 0.729 0.000) 2.757 2.656 ( 2.659 0.729 0.000) 2.757 2.714 ( -1.073 -3.039 0.000) 3.222 2.714 ( 1.073 -3.039 0.000) 3.222 2.764 ( -1.763 -5.372 0.000) 5.654 2.764 ( 1.763 -5.372 0.000) 5.654 3.037 ( -3.390 1.329 0.000) 3.641 3.037 ( 3.390 1.329 0.000) 3.641 3.103 ( -0.311 3.847 0.000) 3.860 3.103 ( 0.311 3.847 0.000) 3.860 3.143 ( -3.022 2.666 0.000) 4.030 3.143 ( 3.022 2.666 0.000) 4.030 3.173 ( -0.111 3.192 0.000) 3.194 3.173 ( 0.111 3.192 0.000) 3.194 3.266 ( -1.735 0.435 0.000) 1.788 3.266 ( 1.735 0.435 0.000) 1.788 3.386 ( -0.049 0.423 0.000) 0.425 3.386 ( 0.049 0.423 0.000) 0.425 3.443 ( -2.328 1.448 0.000) 2.742 3.443 ( 2.328 1.448 0.000) 2.742 3.464 ( -1.798 2.405 0.000) 3.003 3.464 ( 1.798 2.405 0.000) 3.003 3.547 ( -0.637 4.703 0.000) 4.746 3.547 ( 0.637 4.703 0.000) 4.746 3.623 ( -2.142 -0.470 0.000) 2.193 3.623 ( 2.142 -0.470 0.000) 2.193 3.652 ( -1.916 5.153 0.000) 5.498 3.652 ( 1.916 5.153 0.000) 5.498 3.671 ( -0.664 -0.241 0.000) 0.707 3.671 ( 0.664 -0.241 0.000) 0.707 3.733 ( -1.520 0.753 0.000) 1.696 3.733 ( 1.520 0.753 0.000) 1.696 3.877 ( -3.573 -4.094 0.000) 5.434 3.877 ( 3.573 -4.094 0.000) 5.434 3.959 ( -0.846 7.355 0.000) 7.404 3.959 ( 0.846 7.355 0.000) 7.404 4.065 ( -3.559 -2.928 0.000) 4.609 4.065 ( 3.559 -2.928 0.000) 4.609 4.196 ( -3.430 -4.078 0.000) 5.329 4.196 ( 3.430 -4.078 0.000) 5.329 4.302 ( -1.499 -3.742 0.000) 4.031 4.302 ( 1.499 -3.742 0.000) 4.031 4.419 ( -2.248 -6.860 0.000) 7.219 4.419 ( 2.248 -6.860 0.000) 7.219 4.538 ( -1.216 -5.256 0.000) 5.395 4.538 ( 1.216 -5.256 0.000) 5.395 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 0.000 10.243 0.000) 10.243 1.121 ( 0.000 5.768 0.000) 5.768 1.150 ( 0.000 14.173 0.000) 14.173 1.163 ( 0.000 5.775 0.000) 5.775 1.178 ( 0.000 4.752 0.000) 4.752 1.202 ( 0.000 3.571 0.000) 3.571 1.285 ( 0.000 2.927 0.000) 2.927 1.334 ( 0.000 6.001 0.000) 6.001 1.336 ( 0.000 6.121 0.000) 6.121 1.393 ( 0.000 6.680 0.000) 6.680 1.401 ( 0.000 4.753 0.000) 4.753 1.457 ( 0.000 2.328 0.000) 2.328 1.522 ( 0.000 10.245 0.000) 10.245 1.539 ( 0.000 5.344 0.000) 5.344 1.543 ( 0.000 1.086 0.000) 1.086 1.580 ( 0.000 5.662 0.000) 5.662 1.621 ( 0.000 8.615 0.000) 8.615 1.687 ( 0.000 -2.238 0.000) 2.238 1.696 ( 0.000 -0.119 0.000) 0.119 1.746 ( 0.000 4.916 0.000) 4.916 1.885 ( 0.000 -3.359 0.000) 3.359 1.896 ( 0.000 -0.727 0.000) 0.727 1.927 ( 0.000 -1.287 0.000) 1.287 1.992 ( 0.000 -3.204 0.000) 3.204 2.029 ( 0.000 1.542 0.000) 1.542 2.123 ( 0.000 -2.236 0.000) 2.236 2.194 ( 0.000 3.334 0.000) 3.334 2.204 ( 0.000 -6.020 0.000) 6.020 2.250 ( 0.000 -0.515 0.000) 0.515 2.303 ( 0.000 2.988 0.000) 2.988 2.310 ( 0.000 -4.626 0.000) 4.626 2.402 ( 0.000 -1.873 0.000) 1.873 2.463 ( 0.000 5.767 0.000) 5.767 2.481 ( 0.000 4.372 0.000) 4.372 2.501 ( 0.000 4.984 0.000) 4.984 2.536 ( 0.000 0.920 0.000) 0.920 2.611 ( 0.000 3.861 0.000) 3.861 2.622 ( 0.000 -0.196 0.000) 0.196 2.707 ( 0.000 -2.719 0.000) 2.719 2.729 ( 0.000 0.659 0.000) 0.659 2.771 ( 0.000 -0.047 0.000) 0.047 2.772 ( 0.000 5.721 0.000) 5.721 2.785 ( 0.000 7.839 0.000) 7.839 2.825 ( 0.000 2.059 0.000) 2.059 2.989 ( 0.000 -0.881 0.000) 0.881 3.075 ( 0.000 0.356 0.000) 0.356 3.077 ( 0.000 0.908 0.000) 0.908 3.127 ( 0.000 3.867 0.000) 3.867 3.135 ( 0.000 0.883 0.000) 0.883 3.191 ( 0.000 2.873 0.000) 2.873 3.230 ( 0.000 1.796 0.000) 1.796 3.267 ( 0.000 3.718 0.000) 3.718 3.288 ( 0.000 2.962 0.000) 2.962 3.327 ( 0.000 -1.186 0.000) 1.186 3.358 ( 0.000 1.941 0.000) 1.941 3.410 ( 0.000 1.715 0.000) 1.715 3.421 ( 0.000 1.496 0.000) 1.496 3.424 ( 0.000 0.074 0.000) 0.074 3.511 ( 0.000 0.911 0.000) 0.911 3.538 ( 0.000 0.037 0.000) 0.037 3.543 ( 0.000 -0.682 0.000) 0.682 3.550 ( 0.000 -3.523 0.000) 3.523 3.591 ( 0.000 -4.443 0.000) 4.443 3.598 ( 0.000 -2.338 0.000) 2.338 3.612 ( 0.000 0.654 0.000) 0.654 3.645 ( 0.000 1.160 0.000) 1.160 3.672 ( 0.000 0.709 0.000) 0.709 3.673 ( 0.000 3.201 0.000) 3.201 3.742 ( 0.000 0.266 0.000) 0.266 3.841 ( 0.000 -0.551 0.000) 0.551 3.847 ( 0.000 4.730 0.000) 4.730 3.877 ( 0.000 -3.609 0.000) 3.609 3.947 ( 0.000 -0.560 0.000) 0.560 3.964 ( 0.000 -3.752 0.000) 3.752 3.980 ( 0.000 -3.754 0.000) 3.754 4.055 ( 0.000 -3.911 0.000) 3.911 4.170 ( 0.000 -1.222 0.000) 1.222 4.240 ( 0.000 -3.141 0.000) 3.141 4.253 ( 0.000 2.733 0.000) 2.733 4.258 ( 0.000 -7.791 0.000) 7.791 4.273 ( 0.000 -0.663 0.000) 0.663 4.315 ( 0.000 1.638 0.000) 1.638 4.396 ( 0.000 -5.182 0.000) 5.182 4.565 ( 0.000 -4.451 0.000) 4.451 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -0.357 10.380 0.000) 10.387 1.128 ( -5.178 5.495 0.000) 7.550 1.133 ( 1.225 6.734 0.000) 6.844 1.158 ( 0.463 10.528 0.000) 10.538 1.192 ( 2.894 3.918 0.000) 4.871 1.209 ( 1.865 4.507 0.000) 4.877 1.266 ( -0.232 7.158 0.000) 7.162 1.317 ( -1.461 6.642 0.000) 6.801 1.367 ( -3.170 4.966 0.000) 5.892 1.385 ( -0.989 2.904 0.000) 3.068 1.391 ( 1.135 5.646 0.000) 5.759 1.436 ( 0.672 2.136 0.000) 2.239 1.488 ( -2.282 8.849 0.000) 9.138 1.537 ( -0.847 1.637 0.000) 1.843 1.544 ( 0.938 4.400 0.000) 4.499 1.620 ( -5.154 -0.131 0.000) 5.156 1.621 ( 3.092 4.053 0.000) 5.098 1.626 ( -0.409 6.343 0.000) 6.356 1.662 ( -3.042 2.042 0.000) 3.664 1.725 ( -2.233 0.701 0.000) 2.340 1.887 ( 0.364 -0.460 0.000) 0.586 1.900 ( 2.131 4.664 0.000) 5.127 1.942 ( 1.117 0.268 0.000) 1.149 1.979 ( -2.891 0.775 0.000) 2.993 2.082 ( 5.866 -2.705 0.000) 6.460 2.157 ( 0.241 -0.711 0.000) 0.751 2.189 ( 0.062 0.118 0.000) 0.133 2.217 ( 3.516 -5.620 0.000) 6.629 2.303 ( 3.114 2.366 0.000) 3.911 2.332 ( 2.148 -0.536 0.000) 2.214 2.342 ( 3.846 -7.999 0.000) 8.875 2.413 ( -5.646 5.792 0.000) 8.088 2.425 ( 1.728 1.443 0.000) 2.251 2.460 ( -0.270 7.737 0.000) 7.741 2.487 ( -1.604 3.188 0.000) 3.569 2.536 ( 1.509 -0.238 0.000) 1.528 2.640 ( -1.661 0.555 0.000) 1.751 2.647 ( 2.914 2.283 0.000) 3.702 2.672 ( -2.945 -3.153 0.000) 4.315 2.720 ( -2.960 2.577 0.000) 3.925 2.729 ( -0.021 1.292 0.000) 1.292 2.730 ( -3.261 6.853 0.000) 7.589 2.787 ( 0.888 6.068 0.000) 6.133 2.815 ( -1.276 4.708 0.000) 4.878 2.993 ( 1.020 -0.349 0.000) 1.078 3.088 ( -1.977 0.053 0.000) 1.978 3.118 ( 2.510 2.465 0.000) 3.518 3.142 ( 3.676 -0.656 0.000) 3.734 3.148 ( 1.244 -0.623 0.000) 1.391 3.184 ( -2.899 1.764 0.000) 3.393 3.222 ( 2.047 3.380 0.000) 3.952 3.253 ( -0.993 3.304 0.000) 3.450 3.311 ( -0.024 3.146 0.000) 3.146 3.318 ( -1.528 1.236 0.000) 1.966 3.332 ( -0.930 -2.707 0.000) 2.863 3.399 ( -0.307 1.182 0.000) 1.222 3.418 ( 3.139 2.467 0.000) 3.992 3.467 ( 1.216 0.201 0.000) 1.232 3.495 ( -1.782 0.331 0.000) 1.812 3.529 ( -0.913 -0.219 0.000) 0.939 3.532 ( -0.661 -1.964 0.000) 2.072 3.550 ( -0.477 -2.608 0.000) 2.652 3.594 ( 0.020 0.143 0.000) 0.144 3.609 ( 0.654 -1.836 0.000) 1.949 3.609 ( 0.636 -2.090 0.000) 2.185 3.633 ( -0.249 0.620 0.000) 0.668 3.711 ( 3.029 2.869 0.000) 4.172 3.716 ( 2.985 -0.515 0.000) 3.029 3.742 ( 0.554 0.448 0.000) 0.712 3.809 ( -2.457 -0.491 0.000) 2.505 3.825 ( -1.787 2.876 0.000) 3.386 3.863 ( -2.181 -3.522 0.000) 4.142 3.959 ( 1.656 -2.036 0.000) 2.624 4.013 ( 2.325 -1.269 0.000) 2.648 4.016 ( 4.416 -2.622 0.000) 5.136 4.041 ( -0.914 -3.211 0.000) 3.339 4.137 ( -2.709 1.695 0.000) 3.195 4.195 ( -4.058 -3.414 0.000) 5.303 4.265 ( 0.157 -2.900 0.000) 2.905 4.266 ( 0.299 -7.433 0.000) 7.439 4.276 ( 0.597 0.172 0.000) 0.621 4.297 ( -1.391 1.685 0.000) 2.185 4.413 ( 2.107 -3.236 0.000) 3.861 4.539 ( -2.731 -3.372 0.000) 4.339 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -2.892 8.079 0.000) 8.581 1.045 ( 2.892 8.079 0.000) 8.581 1.158 ( -1.004 8.101 0.000) 8.163 1.158 ( 1.004 8.101 0.000) 8.163 1.234 ( -0.177 6.542 0.000) 6.544 1.234 ( 0.177 6.542 0.000) 6.544 1.293 ( -3.454 4.610 0.000) 5.760 1.293 ( 3.454 4.610 0.000) 5.760 1.317 ( -2.715 1.980 0.000) 3.360 1.317 ( 2.715 1.980 0.000) 3.360 1.438 ( -3.016 9.005 0.000) 9.496 1.438 ( 3.016 9.005 0.000) 9.496 1.507 ( -5.206 -0.156 0.000) 5.208 1.507 ( 5.206 -0.156 0.000) 5.208 1.546 ( -0.808 2.705 0.000) 2.823 1.546 ( 0.808 2.705 0.000) 2.823 1.625 ( -0.242 4.999 0.000) 5.005 1.625 ( 0.242 4.999 0.000) 5.005 1.677 ( -2.798 1.426 0.000) 3.140 1.677 ( 2.798 1.426 0.000) 3.140 1.920 ( -2.876 1.309 0.000) 3.160 1.920 ( 2.876 1.309 0.000) 3.160 1.943 ( -1.480 4.652 0.000) 4.882 1.943 ( 1.480 4.652 0.000) 4.882 2.147 ( -0.572 -1.657 0.000) 1.753 2.147 ( 0.572 -1.657 0.000) 1.753 2.235 ( -4.548 -5.148 0.000) 6.869 2.235 ( 4.548 -5.148 0.000) 6.869 2.342 ( -0.469 3.081 0.000) 3.117 2.342 ( 0.469 3.081 0.000) 3.117 2.369 ( -0.533 -1.825 0.000) 1.901 2.369 ( 0.533 -1.825 0.000) 1.901 2.440 ( -2.769 2.807 0.000) 3.943 2.440 ( 2.769 2.807 0.000) 3.943 2.537 ( -6.764 7.522 0.000) 10.116 2.537 ( 6.764 7.522 0.000) 10.116 2.595 ( -4.344 -3.683 0.000) 5.696 2.595 ( 4.344 -3.683 0.000) 5.696 2.686 ( -1.267 2.345 0.000) 2.665 2.686 ( 1.267 2.345 0.000) 2.665 2.728 ( -0.485 2.394 0.000) 2.442 2.728 ( 0.485 2.394 0.000) 2.442 2.797 ( -0.548 6.804 0.000) 6.826 2.797 ( 0.548 6.804 0.000) 6.826 3.034 ( -3.046 -0.776 0.000) 3.143 3.034 ( 3.046 -0.776 0.000) 3.143 3.155 ( -0.567 1.823 0.000) 1.909 3.155 ( 0.567 1.823 0.000) 1.909 3.165 ( -0.061 -1.225 0.000) 1.226 3.165 ( 0.061 -1.225 0.000) 1.226 3.242 ( -0.007 3.101 0.000) 3.101 3.242 ( 0.007 3.101 0.000) 3.101 3.288 ( -0.930 1.969 0.000) 2.177 3.288 ( 0.930 1.969 0.000) 2.177 3.385 ( -2.784 -0.541 0.000) 2.837 3.385 ( 2.784 -0.541 0.000) 2.837 3.462 ( -1.096 0.719 0.000) 1.311 3.462 ( 1.096 0.719 0.000) 1.311 3.496 ( -2.590 -0.180 0.000) 2.596 3.496 ( 2.590 -0.180 0.000) 2.596 3.534 ( -0.856 -2.680 0.000) 2.813 3.534 ( 0.856 -2.680 0.000) 2.813 3.605 ( -0.996 0.535 0.000) 1.131 3.605 ( 0.996 0.535 0.000) 1.131 3.625 ( -0.766 -1.786 0.000) 1.943 3.625 ( 0.766 -1.786 0.000) 1.943 3.751 ( -0.551 1.521 0.000) 1.618 3.751 ( 0.551 1.521 0.000) 1.618 3.769 ( -0.684 0.145 0.000) 0.699 3.769 ( 0.684 0.145 0.000) 0.699 3.814 ( -2.129 -1.172 0.000) 2.430 3.814 ( 2.129 -1.172 0.000) 2.430 3.995 ( -2.149 -3.582 0.000) 4.177 3.995 ( 2.149 -3.582 0.000) 4.177 4.079 ( -2.513 1.560 0.000) 2.958 4.079 ( 2.513 1.560 0.000) 2.958 4.110 ( -4.409 -1.530 0.000) 4.667 4.110 ( 4.409 -1.530 0.000) 4.667 4.268 ( -0.195 -4.550 0.000) 4.554 4.268 ( 0.195 -4.550 0.000) 4.554 4.280 ( -0.212 -1.663 0.000) 1.677 4.280 ( 0.212 -1.663 0.000) 1.677 4.473 ( -3.938 -1.864 0.000) 4.357 4.473 ( 3.938 -1.864 0.000) 4.357 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.000 4.557 0.000) 4.557 1.245 ( 0.000 6.474 0.000) 6.474 1.266 ( 0.000 3.553 0.000) 3.553 1.272 ( 0.000 3.427 0.000) 3.427 1.343 ( 0.000 7.911 0.000) 7.911 1.354 ( 0.000 3.224 0.000) 3.224 1.372 ( 0.000 7.133 0.000) 7.133 1.434 ( 0.000 4.963 0.000) 4.963 1.479 ( 0.000 6.119 0.000) 6.119 1.485 ( 0.000 2.813 0.000) 2.813 1.491 ( 0.000 1.042 0.000) 1.042 1.528 ( 0.000 3.079 0.000) 3.079 1.547 ( 0.000 1.088 0.000) 1.088 1.627 ( 0.000 2.017 0.000) 2.017 1.685 ( 0.000 4.566 0.000) 4.566 1.691 ( 0.000 -5.085 0.000) 5.085 1.695 ( 0.000 10.472 0.000) 10.472 1.735 ( 0.000 3.739 0.000) 3.739 1.749 ( 0.000 -2.677 0.000) 2.677 1.757 ( 0.000 -1.571 0.000) 1.571 1.805 ( 0.000 3.545 0.000) 3.545 1.893 ( 0.000 -1.510 0.000) 1.510 1.925 ( 0.000 2.016 0.000) 2.016 1.926 ( 0.000 4.769 0.000) 4.769 2.060 ( 0.000 -8.012 0.000) 8.012 2.063 ( 0.000 -0.542 0.000) 0.542 2.064 ( 0.000 -6.003 0.000) 6.003 2.071 ( 0.000 2.176 0.000) 2.176 2.226 ( 0.000 -6.337 0.000) 6.337 2.268 ( 0.000 0.606 0.000) 0.606 2.304 ( 0.000 -4.163 0.000) 4.163 2.406 ( 0.000 3.951 0.000) 3.951 2.447 ( 0.000 -8.852 0.000) 8.852 2.514 ( 0.000 -2.247 0.000) 2.247 2.558 ( 0.000 -3.236 0.000) 3.236 2.566 ( 0.000 -3.956 0.000) 3.956 2.609 ( 0.000 4.996 0.000) 4.996 2.649 ( 0.000 -5.801 0.000) 5.801 2.651 ( 0.000 -9.943 0.000) 9.943 2.714 ( 0.000 2.981 0.000) 2.981 2.786 ( 0.000 4.310 0.000) 4.310 2.895 ( 0.000 7.570 0.000) 7.570 2.927 ( 0.000 11.107 0.000) 11.107 2.959 ( 0.000 6.874 0.000) 6.874 2.983 ( 0.000 1.970 0.000) 1.970 3.059 ( 0.000 -1.215 0.000) 1.215 3.150 ( 0.000 5.039 0.000) 5.039 3.193 ( 0.000 3.737 0.000) 3.737 3.217 ( 0.000 -1.229 0.000) 1.229 3.258 ( 0.000 -1.999 0.000) 1.999 3.258 ( 0.000 6.866 0.000) 6.866 3.293 ( 0.000 4.610 0.000) 4.610 3.337 ( 0.000 1.718 0.000) 1.718 3.345 ( 0.000 3.785 0.000) 3.785 3.370 ( 0.000 -0.653 0.000) 0.653 3.434 ( 0.000 0.754 0.000) 0.754 3.438 ( 0.000 0.536 0.000) 0.536 3.467 ( 0.000 2.966 0.000) 2.966 3.490 ( 0.000 0.129 0.000) 0.129 3.515 ( 0.000 -1.444 0.000) 1.444 3.532 ( 0.000 -1.182 0.000) 1.182 3.548 ( 0.000 0.620 0.000) 0.620 3.567 ( 0.000 2.040 0.000) 2.040 3.588 ( 0.000 0.470 0.000) 0.470 3.619 ( 0.000 -0.140 0.000) 0.140 3.671 ( 0.000 -0.796 0.000) 0.796 3.679 ( 0.000 -1.645 0.000) 1.645 3.683 ( 0.000 -0.855 0.000) 0.855 3.702 ( 0.000 0.414 0.000) 0.414 3.786 ( 0.000 -1.969 0.000) 1.969 3.811 ( 0.000 -3.676 0.000) 3.676 3.900 ( 0.000 -3.785 0.000) 3.785 3.906 ( 0.000 -2.304 0.000) 2.304 3.917 ( 0.000 2.007 0.000) 2.007 3.957 ( 0.000 -1.878 0.000) 1.878 3.968 ( 0.000 -4.762 0.000) 4.762 4.098 ( 0.000 -2.426 0.000) 2.426 4.105 ( 0.000 -6.775 0.000) 6.775 4.169 ( 0.000 -3.734 0.000) 3.734 4.220 ( 0.000 -4.109 0.000) 4.109 4.308 ( 0.000 1.681 0.000) 1.681 4.351 ( 0.000 1.269 0.000) 1.269 4.359 ( 0.000 -0.117 0.000) 0.117 4.469 ( 0.000 -4.377 0.000) 4.377 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 1.072 4.410 0.000) 4.538 1.228 ( -2.480 4.625 0.000) 5.248 1.257 ( 1.212 5.821 0.000) 5.946 1.275 ( 0.315 3.205 0.000) 3.220 1.321 ( -1.923 6.770 0.000) 7.038 1.342 ( -1.756 5.601 0.000) 5.870 1.376 ( -2.017 1.388 0.000) 2.449 1.429 ( -5.432 0.781 0.000) 5.488 1.430 ( -0.257 4.304 0.000) 4.312 1.438 ( 0.468 5.980 0.000) 5.998 1.492 ( 0.294 5.265 0.000) 5.273 1.562 ( 1.496 2.253 0.000) 2.704 1.570 ( 2.785 5.796 0.000) 6.430 1.572 ( -3.806 0.263 0.000) 3.815 1.651 ( -1.775 -0.837 0.000) 1.963 1.667 ( -0.901 5.402 0.000) 5.477 1.698 ( -0.741 6.913 0.000) 6.952 1.753 ( 1.263 5.540 0.000) 5.682 1.760 ( -1.610 6.115 0.000) 6.323 1.786 ( 0.219 4.380 0.000) 4.385 1.858 ( 5.859 -7.667 0.000) 9.649 1.863 ( -0.376 -2.096 0.000) 2.130 1.942 ( 1.569 -2.177 0.000) 2.684 1.979 ( 4.707 4.496 0.000) 6.509 2.049 ( -0.810 -6.594 0.000) 6.644 2.056 ( 0.787 0.220 0.000) 0.817 2.130 ( 2.992 -2.127 0.000) 3.671 2.139 ( 4.157 -0.280 0.000) 4.166 2.190 ( -1.698 -4.234 0.000) 4.562 2.263 ( -3.652 -6.650 0.000) 7.587 2.264 ( 0.451 -4.909 0.000) 4.930 2.374 ( -5.922 -9.161 0.000) 10.908 2.479 ( 5.676 3.468 0.000) 6.652 2.500 ( 0.216 -0.763 0.000) 0.793 2.589 ( 1.025 -0.518 0.000) 1.148 2.596 ( -0.288 -2.874 0.000) 2.888 2.601 ( -0.006 2.060 0.000) 2.060 2.633 ( 2.155 -4.719 0.000) 5.188 2.667 ( -1.500 1.803 0.000) 2.346 2.704 ( 1.245 -4.951 0.000) 5.105 2.838 ( 3.020 4.199 0.000) 5.173 2.874 ( -2.085 4.014 0.000) 4.523 2.903 ( -1.406 8.479 0.000) 8.595 2.947 ( -0.807 9.910 0.000) 9.943 3.014 ( 2.332 4.365 0.000) 4.949 3.072 ( 0.643 -1.536 0.000) 1.666 3.132 ( -1.919 1.830 0.000) 2.652 3.165 ( -3.825 -0.222 0.000) 3.831 3.188 ( -0.286 0.965 0.000) 1.007 3.220 ( -1.827 5.457 0.000) 5.755 3.267 ( 0.536 -0.429 0.000) 0.687 3.319 ( 1.899 4.302 0.000) 4.702 3.324 ( -1.457 4.245 0.000) 4.488 3.353 ( -0.904 1.878 0.000) 2.084 3.366 ( 0.746 2.095 0.000) 2.223 3.421 ( -1.331 1.056 0.000) 1.699 3.445 ( 1.278 -0.940 0.000) 1.586 3.474 ( -1.405 -0.705 0.000) 1.572 3.480 ( 1.096 2.293 0.000) 2.542 3.501 ( -0.920 -0.881 0.000) 1.273 3.527 ( -1.187 1.274 0.000) 1.741 3.545 ( 0.113 -0.622 0.000) 0.632 3.591 ( 1.011 0.580 0.000) 1.165 3.592 ( 0.377 0.009 0.000) 0.377 3.613 ( 0.161 0.284 0.000) 0.327 3.655 ( -1.059 0.549 0.000) 1.193 3.683 ( 0.568 -2.971 0.000) 3.025 3.719 ( 3.054 -0.688 0.000) 3.131 3.727 ( 1.982 0.052 0.000) 1.983 3.761 ( -2.165 -2.084 0.000) 3.005 3.803 ( -1.051 -3.334 0.000) 3.496 3.838 ( -2.896 -1.571 0.000) 3.294 3.910 ( 0.564 -2.370 0.000) 2.436 3.951 ( -1.445 -4.276 0.000) 4.514 3.989 ( 2.815 -2.960 0.000) 4.085 4.003 ( 4.798 -0.951 0.000) 4.892 4.097 ( -0.674 -6.066 0.000) 6.103 4.100 ( 0.327 -1.760 0.000) 1.790 4.154 ( -1.339 -3.210 0.000) 3.478 4.197 ( -2.436 -3.847 0.000) 4.554 4.305 ( 0.042 1.869 0.000) 1.870 4.338 ( -1.210 1.528 0.000) 1.949 4.385 ( 2.376 -0.879 0.000) 2.534 4.461 ( -0.943 -3.760 0.000) 3.876 ======================= Grid point 22 (15/36) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -1.451 5.461 0.000) 5.650 1.194 ( 1.451 5.461 0.000) 5.650 1.281 ( -0.373 3.499 0.000) 3.519 1.281 ( 0.373 3.499 0.000) 3.519 1.306 ( -1.663 3.252 0.000) 3.653 1.306 ( 1.663 3.252 0.000) 3.653 1.348 ( -2.121 3.145 0.000) 3.793 1.348 ( 2.121 3.145 0.000) 3.793 1.448 ( -0.082 7.311 0.000) 7.312 1.448 ( 0.082 7.311 0.000) 7.312 1.507 ( -2.349 1.414 0.000) 2.742 1.507 ( 2.349 1.414 0.000) 2.742 1.601 ( -0.775 2.698 0.000) 2.807 1.601 ( 0.775 2.698 0.000) 2.807 1.638 ( -1.191 4.769 0.000) 4.916 1.638 ( 1.191 4.769 0.000) 4.916 1.708 ( -2.800 5.858 0.000) 6.493 1.708 ( 2.800 5.858 0.000) 6.493 1.777 ( -1.224 7.012 0.000) 7.118 1.777 ( 1.224 7.012 0.000) 7.118 1.895 ( -1.996 -4.065 0.000) 4.529 1.895 ( 1.996 -4.065 0.000) 4.529 1.995 ( -3.667 -4.230 0.000) 5.599 1.995 ( 3.667 -4.230 0.000) 5.599 2.069 ( -2.245 1.366 0.000) 2.628 2.069 ( 2.245 1.366 0.000) 2.628 2.143 ( -2.773 -2.107 0.000) 3.483 2.143 ( 2.773 -2.107 0.000) 3.483 2.212 ( -1.482 -6.495 0.000) 6.662 2.212 ( 1.482 -6.495 0.000) 6.662 2.295 ( -2.732 -8.086 0.000) 8.535 2.295 ( 2.732 -8.086 0.000) 8.535 2.519 ( -1.775 1.544 0.000) 2.353 2.519 ( 1.775 1.544 0.000) 2.353 2.586 ( -1.278 1.364 0.000) 1.869 2.586 ( 1.278 1.364 0.000) 1.869 2.637 ( -2.054 -1.071 0.000) 2.316 2.637 ( 2.054 -1.071 0.000) 2.316 2.691 ( -2.079 -1.535 0.000) 2.584 2.691 ( 2.079 -1.535 0.000) 2.584 2.852 ( -0.280 0.204 0.000) 0.346 2.852 ( 0.280 0.204 0.000) 0.346 2.918 ( -2.307 12.892 0.000) 13.097 2.918 ( 2.307 12.892 0.000) 13.097 3.058 ( -2.311 2.477 0.000) 3.388 3.058 ( 2.311 2.477 0.000) 3.388 3.113 ( -1.149 -2.043 0.000) 2.344 3.113 ( 1.149 -2.043 0.000) 2.344 3.198 ( -1.102 1.061 0.000) 1.530 3.198 ( 1.102 1.061 0.000) 1.530 3.289 ( -2.040 3.336 0.000) 3.910 3.289 ( 2.040 3.336 0.000) 3.910 3.354 ( -1.194 3.620 0.000) 3.812 3.354 ( 1.194 3.620 0.000) 3.812 3.376 ( -3.490 0.675 0.000) 3.554 3.376 ( 3.490 0.675 0.000) 3.554 3.465 ( -0.451 -0.151 0.000) 0.475 3.465 ( 0.451 -0.151 0.000) 0.475 3.489 ( -0.224 0.467 0.000) 0.518 3.489 ( 0.224 0.467 0.000) 0.518 3.528 ( -1.489 0.289 0.000) 1.517 3.528 ( 1.489 0.289 0.000) 1.517 3.596 ( -0.018 -0.398 0.000) 0.398 3.596 ( 0.018 -0.398 0.000) 0.398 3.632 ( -1.365 0.613 0.000) 1.496 3.632 ( 1.365 0.613 0.000) 1.496 3.713 ( -2.458 -2.522 0.000) 3.522 3.713 ( 2.458 -2.522 0.000) 3.522 3.762 ( -0.956 -0.483 0.000) 1.071 3.762 ( 0.956 -0.483 0.000) 1.071 3.791 ( -1.855 -2.174 0.000) 2.858 3.791 ( 1.855 -2.174 0.000) 2.858 3.926 ( -1.119 -3.392 0.000) 3.572 3.926 ( 1.119 -3.392 0.000) 3.572 4.037 ( -1.650 -4.237 0.000) 4.546 4.037 ( 1.650 -4.237 0.000) 4.546 4.106 ( -0.623 -0.547 0.000) 0.829 4.106 ( 0.623 -0.547 0.000) 0.829 4.144 ( -1.860 -4.186 0.000) 4.581 4.144 ( 1.860 -4.186 0.000) 4.581 4.315 ( -1.023 1.866 0.000) 2.128 4.315 ( 1.023 1.866 0.000) 2.128 4.431 ( -2.274 -2.336 0.000) 3.260 4.431 ( 2.274 -2.336 0.000) 3.260 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 0.000 6.319 0.000) 6.319 1.337 ( 0.000 3.732 0.000) 3.732 1.341 ( 0.000 3.023 0.000) 3.023 1.370 ( 0.000 2.166 0.000) 2.166 1.385 ( 0.000 -0.582 0.000) 0.582 1.420 ( 0.000 -2.952 0.000) 2.952 1.426 ( 0.000 2.204 0.000) 2.204 1.442 ( 0.000 -2.209 0.000) 2.209 1.522 ( 0.000 1.008 0.000) 1.008 1.522 ( 0.000 1.095 0.000) 1.095 1.558 ( 0.000 2.857 0.000) 2.857 1.564 ( 0.000 -2.337 0.000) 2.337 1.593 ( 0.000 -0.365 0.000) 0.365 1.629 ( 0.000 -3.900 0.000) 3.900 1.639 ( 0.000 6.313 0.000) 6.313 1.694 ( 0.000 -0.880 0.000) 0.880 1.701 ( 0.000 3.400 0.000) 3.400 1.736 ( 0.000 -1.622 0.000) 1.622 1.772 ( 0.000 -3.734 0.000) 3.734 1.837 ( 0.000 5.663 0.000) 5.663 1.885 ( 0.000 2.327 0.000) 2.327 1.899 ( 0.000 -8.241 0.000) 8.241 1.960 ( 0.000 10.458 0.000) 10.458 2.002 ( 0.000 1.700 0.000) 1.700 2.076 ( 0.000 0.439 0.000) 0.439 2.084 ( 0.000 7.723 0.000) 7.723 2.086 ( 0.000 6.800 0.000) 6.800 2.133 ( 0.000 3.813 0.000) 3.813 2.191 ( 0.000 -4.729 0.000) 4.729 2.226 ( 0.000 -11.161 0.000) 11.161 2.227 ( 0.000 4.878 0.000) 4.878 2.294 ( 0.000 0.048 0.000) 0.048 2.389 ( 0.000 -6.964 0.000) 6.964 2.405 ( 0.000 -1.069 0.000) 1.069 2.423 ( 0.000 -9.390 0.000) 9.390 2.458 ( 0.000 -5.131 0.000) 5.131 2.495 ( 0.000 -2.029 0.000) 2.029 2.530 ( 0.000 -4.486 0.000) 4.486 2.636 ( 0.000 -1.941 0.000) 1.941 2.651 ( 0.000 -4.426 0.000) 4.426 2.950 ( 0.000 9.221 0.000) 9.221 3.038 ( 0.000 0.980 0.000) 0.980 3.038 ( 0.000 0.822 0.000) 0.822 3.068 ( 0.000 6.159 0.000) 6.159 3.094 ( 0.000 -4.270 0.000) 4.270 3.106 ( 0.000 9.288 0.000) 9.288 3.169 ( 0.000 -3.012 0.000) 3.012 3.190 ( 0.000 6.436 0.000) 6.436 3.308 ( 0.000 1.926 0.000) 1.926 3.309 ( 0.000 6.308 0.000) 6.308 3.345 ( 0.000 1.189 0.000) 1.189 3.350 ( 0.000 -1.114 0.000) 1.114 3.362 ( 0.000 0.310 0.000) 0.310 3.383 ( 0.000 1.090 0.000) 1.090 3.418 ( 0.000 1.466 0.000) 1.466 3.427 ( 0.000 -1.016 0.000) 1.016 3.469 ( 0.000 2.002 0.000) 2.002 3.478 ( 0.000 -1.047 0.000) 1.047 3.488 ( 0.000 -1.161 0.000) 1.161 3.496 ( 0.000 -0.735 0.000) 0.735 3.524 ( 0.000 2.651 0.000) 2.651 3.580 ( 0.000 1.642 0.000) 1.642 3.587 ( 0.000 -0.733 0.000) 0.733 3.592 ( 0.000 -2.534 0.000) 2.534 3.595 ( 0.000 0.293 0.000) 0.293 3.620 ( 0.000 -4.533 0.000) 4.533 3.622 ( 0.000 1.730 0.000) 1.730 3.708 ( 0.000 -2.121 0.000) 2.121 3.716 ( 0.000 1.357 0.000) 1.357 3.784 ( 0.000 5.194 0.000) 5.194 3.791 ( 0.000 2.164 0.000) 2.164 3.849 ( 0.000 -0.688 0.000) 0.688 3.850 ( 0.000 -6.935 0.000) 6.935 3.853 ( 0.000 -2.974 0.000) 2.974 3.873 ( 0.000 -3.239 0.000) 3.239 3.903 ( 0.000 -4.974 0.000) 4.974 4.025 ( 0.000 0.923 0.000) 0.923 4.087 ( 0.000 -3.923 0.000) 3.923 4.098 ( 0.000 1.467 0.000) 1.467 4.144 ( 0.000 -2.964 0.000) 2.964 4.331 ( 0.000 0.783 0.000) 0.783 4.348 ( 0.000 -0.844 0.000) 0.844 4.369 ( 0.000 0.818 0.000) 0.818 4.398 ( 0.000 -2.261 0.000) 2.261 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -0.440 5.052 0.000) 5.071 1.298 ( -1.736 2.265 0.000) 2.854 1.327 ( -3.176 0.361 0.000) 3.196 1.345 ( -2.094 -0.208 0.000) 2.104 1.386 ( 1.034 1.877 0.000) 2.143 1.414 ( -0.316 0.717 0.000) 0.783 1.415 ( -1.817 2.516 0.000) 3.104 1.433 ( -0.562 2.036 0.000) 2.112 1.517 ( 0.632 3.405 0.000) 3.463 1.554 ( -0.550 -0.075 0.000) 0.555 1.573 ( 2.387 -1.486 0.000) 2.812 1.581 ( 1.322 1.337 0.000) 1.880 1.586 ( -0.096 1.791 0.000) 1.793 1.638 ( 2.733 -0.471 0.000) 2.774 1.642 ( -0.016 5.551 0.000) 5.551 1.712 ( 3.236 -1.929 0.000) 3.768 1.716 ( -1.277 0.158 0.000) 1.287 1.758 ( 2.089 -4.117 0.000) 4.617 1.798 ( 3.593 -0.523 0.000) 3.631 1.838 ( -1.268 3.138 0.000) 3.384 1.867 ( -2.761 2.584 0.000) 3.781 1.915 ( 1.229 -6.170 0.000) 6.291 1.935 ( -0.375 10.932 0.000) 10.939 1.947 ( -3.437 -1.735 0.000) 3.850 2.027 ( -3.087 -5.122 0.000) 5.980 2.068 ( -2.128 3.440 0.000) 4.045 2.108 ( -2.331 2.082 0.000) 3.126 2.143 ( -4.525 -7.625 0.000) 8.867 2.174 ( 4.057 4.405 0.000) 5.988 2.219 ( 2.314 0.074 0.000) 2.315 2.238 ( 1.112 5.456 0.000) 5.568 2.276 ( -1.255 2.413 0.000) 2.719 2.434 ( 3.393 -3.224 0.000) 4.680 2.465 ( 5.042 -2.145 0.000) 5.480 2.494 ( 5.379 -6.441 0.000) 8.392 2.499 ( 3.848 -4.841 0.000) 6.184 2.527 ( 3.077 -3.656 0.000) 4.779 2.559 ( 2.520 -5.826 0.000) 6.348 2.595 ( -3.684 -1.323 0.000) 3.915 2.640 ( -1.535 -4.593 0.000) 4.842 2.946 ( -1.144 7.289 0.000) 7.378 2.961 ( -4.353 3.476 0.000) 5.571 3.018 ( -2.353 -1.859 0.000) 2.999 3.066 ( -2.365 -1.824 0.000) 2.987 3.112 ( 2.579 4.333 0.000) 5.042 3.124 ( 0.622 5.641 0.000) 5.676 3.162 ( -1.065 5.895 0.000) 5.990 3.173 ( -0.186 -0.632 0.000) 0.659 3.249 ( -3.180 2.774 0.000) 4.220 3.292 ( -2.282 6.113 0.000) 6.525 3.349 ( 0.236 1.810 0.000) 1.825 3.351 ( -0.711 -4.549 0.000) 4.604 3.362 ( 0.798 1.063 0.000) 1.329 3.404 ( 1.603 1.672 0.000) 2.317 3.440 ( -0.525 2.120 0.000) 2.184 3.447 ( -1.107 0.987 0.000) 1.483 3.448 ( -0.068 4.604 0.000) 4.604 3.465 ( 1.735 -0.310 0.000) 1.762 3.484 ( 0.146 -2.013 0.000) 2.019 3.493 ( -0.690 0.357 0.000) 0.777 3.536 ( 0.572 0.332 0.000) 0.661 3.569 ( -1.146 2.328 0.000) 2.595 3.575 ( -0.351 -2.439 0.000) 2.464 3.595 ( -0.373 -0.010 0.000) 0.373 3.600 ( 0.805 -2.565 0.000) 2.688 3.613 ( -0.247 0.451 0.000) 0.514 3.624 ( 0.363 -3.379 0.000) 3.398 3.687 ( -2.085 -5.472 0.000) 5.856 3.747 ( 2.210 3.903 0.000) 4.486 3.774 ( -1.499 3.156 0.000) 3.494 3.787 ( -0.005 2.657 0.000) 2.657 3.816 ( -0.567 0.147 0.000) 0.586 3.848 ( -0.358 -3.965 0.000) 3.981 3.860 ( -1.336 -2.551 0.000) 2.880 3.881 ( 2.454 -5.906 0.000) 6.396 3.932 ( 0.800 -5.933 0.000) 5.986 4.046 ( 2.270 1.300 0.000) 2.616 4.092 ( 0.453 -2.785 0.000) 2.822 4.099 ( 0.073 0.936 0.000) 0.938 4.131 ( -1.319 -2.306 0.000) 2.656 4.334 ( 0.456 1.145 0.000) 1.233 4.360 ( 1.166 -1.358 0.000) 1.790 4.362 ( -0.699 1.118 0.000) 1.318 4.396 ( -0.354 -2.346 0.000) 2.373 ======================= Grid point 27 (18/36) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -1.321 2.546 0.000) 2.869 1.270 ( 1.321 2.546 0.000) 2.869 1.305 ( -1.381 -0.586 0.000) 1.500 1.305 ( 1.381 -0.586 0.000) 1.500 1.401 ( -0.086 4.035 0.000) 4.036 1.401 ( 0.086 4.035 0.000) 4.036 1.413 ( -0.927 2.475 0.000) 2.643 1.413 ( 0.927 2.475 0.000) 2.643 1.535 ( -1.206 1.920 0.000) 2.268 1.535 ( 1.206 1.920 0.000) 2.268 1.593 ( -0.005 -1.258 0.000) 1.258 1.593 ( 0.005 -1.258 0.000) 1.258 1.616 ( -2.400 5.732 0.000) 6.214 1.616 ( 2.400 5.732 0.000) 6.214 1.704 ( -2.039 0.891 0.000) 2.225 1.704 ( 2.039 0.891 0.000) 2.225 1.761 ( -3.377 0.073 0.000) 3.378 1.761 ( 3.377 0.073 0.000) 3.378 1.817 ( -3.979 -2.098 0.000) 4.498 1.817 ( 3.979 -2.098 0.000) 4.498 1.878 ( -4.400 -2.703 0.000) 5.164 1.878 ( 4.400 -2.703 0.000) 5.164 1.935 ( -0.888 0.535 0.000) 1.037 1.935 ( 0.888 0.535 0.000) 1.037 2.014 ( -2.653 -1.472 0.000) 3.034 2.014 ( 2.653 -1.472 0.000) 3.034 2.084 ( -0.690 -2.290 0.000) 2.392 2.084 ( 0.690 -2.290 0.000) 2.392 2.241 ( -2.666 4.202 0.000) 4.976 2.241 ( 2.666 4.202 0.000) 4.976 2.252 ( -0.417 2.838 0.000) 2.869 2.252 ( 0.417 2.838 0.000) 2.869 2.502 ( -3.570 -0.155 0.000) 3.573 2.502 ( 3.570 -0.155 0.000) 3.573 2.547 ( -0.568 -3.017 0.000) 3.070 2.547 ( 0.568 -3.017 0.000) 3.070 2.565 ( -1.024 -3.878 0.000) 4.011 2.565 ( 1.024 -3.878 0.000) 4.011 2.599 ( -2.525 -6.469 0.000) 6.945 2.599 ( 2.525 -6.469 0.000) 6.945 2.916 ( -0.359 4.941 0.000) 4.954 2.916 ( 0.359 4.941 0.000) 4.954 3.011 ( -2.206 -3.694 0.000) 4.303 3.011 ( 2.206 -3.694 0.000) 4.303 3.148 ( -0.683 2.873 0.000) 2.953 3.148 ( 0.683 2.873 0.000) 2.953 3.152 ( -1.330 4.740 0.000) 4.923 3.152 ( 1.330 4.740 0.000) 4.923 3.239 ( -2.189 5.311 0.000) 5.744 3.239 ( 2.189 5.311 0.000) 5.744 3.345 ( -0.249 -1.830 0.000) 1.847 3.345 ( 0.249 -1.830 0.000) 1.847 3.399 ( -2.689 2.764 0.000) 3.857 3.399 ( 2.689 2.764 0.000) 3.857 3.429 ( -1.361 3.570 0.000) 3.820 3.429 ( 1.361 3.570 0.000) 3.820 3.461 ( -1.966 -0.584 0.000) 2.051 3.461 ( 1.966 -0.584 0.000) 2.051 3.499 ( -0.642 -1.388 0.000) 1.530 3.499 ( 0.642 -1.388 0.000) 1.530 3.539 ( -1.458 2.122 0.000) 2.575 3.539 ( 1.458 2.122 0.000) 2.575 3.584 ( -0.689 -0.645 0.000) 0.944 3.584 ( 0.689 -0.645 0.000) 0.944 3.614 ( -0.169 -1.710 0.000) 1.718 3.614 ( 0.169 -1.710 0.000) 1.718 3.645 ( -2.143 -4.419 0.000) 4.911 3.645 ( 2.143 -4.419 0.000) 4.911 3.757 ( -0.058 2.195 0.000) 2.196 3.757 ( 0.058 2.195 0.000) 2.196 3.812 ( -1.440 3.990 0.000) 4.242 3.812 ( 1.440 3.990 0.000) 4.242 3.840 ( -0.062 -4.737 0.000) 4.738 3.840 ( 0.062 -4.737 0.000) 4.738 3.922 ( -1.648 -6.001 0.000) 6.223 3.922 ( 1.648 -6.001 0.000) 6.223 4.093 ( -2.085 -0.272 0.000) 2.103 4.093 ( 2.085 -0.272 0.000) 2.103 4.100 ( -0.648 -0.863 0.000) 1.079 4.100 ( 0.648 -0.863 0.000) 1.079 4.347 ( -0.851 1.418 0.000) 1.654 4.347 ( 0.851 1.418 0.000) 1.654 4.383 ( -1.086 -2.100 0.000) 2.364 4.383 ( 1.086 -2.100 0.000) 2.364 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 0.000 0.000 15.597) 15.597 0.395 ( 0.000 0.000 18.025) 18.025 0.638 ( 0.000 0.000 -9.672) 9.672 0.682 ( 0.000 0.000 28.532) 28.532 0.736 ( 0.000 0.000 -14.074) 14.074 1.028 ( 0.000 0.000 8.298) 8.298 1.056 ( 0.000 0.000 3.594) 3.594 1.062 ( 0.000 0.000 3.880) 3.880 1.094 ( 0.000 0.000 4.100) 4.100 1.140 ( 0.000 0.000 -3.781) 3.781 1.221 ( 0.000 0.000 4.368) 4.368 1.258 ( 0.000 0.000 0.249) 0.249 1.280 ( 0.000 0.000 -6.319) 6.319 1.281 ( 0.000 0.000 0.022) 0.022 1.298 ( 0.000 0.000 -1.240) 1.240 1.305 ( 0.000 0.000 -5.967) 5.967 1.322 ( 0.000 0.000 -19.426) 19.426 1.349 ( 0.000 0.000 -6.202) 6.202 1.433 ( 0.000 0.000 10.170) 10.170 1.660 ( 0.000 0.000 3.518) 3.518 1.742 ( 0.000 0.000 -4.578) 4.578 1.845 ( 0.000 0.000 -1.471) 1.471 1.896 ( 0.000 0.000 0.870) 0.870 1.917 ( 0.000 0.000 -2.071) 2.071 1.921 ( 0.000 0.000 -1.295) 1.295 1.959 ( 0.000 0.000 -3.982) 3.982 2.110 ( 0.000 0.000 -0.265) 0.265 2.122 ( 0.000 0.000 0.718) 0.718 2.141 ( 0.000 0.000 -0.941) 0.941 2.165 ( 0.000 0.000 -8.538) 8.538 2.230 ( 0.000 0.000 6.369) 6.369 2.351 ( 0.000 0.000 -2.688) 2.688 2.354 ( 0.000 0.000 3.028) 3.028 2.382 ( 0.000 0.000 4.845) 4.845 2.507 ( 0.000 0.000 -1.213) 1.213 2.537 ( 0.000 0.000 -1.370) 1.370 2.639 ( 0.000 0.000 1.310) 1.310 2.646 ( 0.000 0.000 1.844) 1.844 2.758 ( 0.000 0.000 2.967) 2.967 2.773 ( 0.000 0.000 0.336) 0.336 2.789 ( 0.000 0.000 -1.117) 1.117 2.819 ( 0.000 0.000 0.830) 0.830 2.861 ( 0.000 0.000 2.083) 2.083 2.892 ( 0.000 0.000 -0.858) 0.858 2.898 ( 0.000 0.000 1.719) 1.719 2.992 ( 0.000 0.000 -6.498) 6.498 2.993 ( 0.000 0.000 2.836) 2.836 3.027 ( 0.000 0.000 -0.740) 0.740 3.028 ( 0.000 0.000 -1.371) 1.371 3.045 ( 0.000 0.000 3.269) 3.269 3.053 ( 0.000 0.000 -1.992) 1.992 3.073 ( 0.000 0.000 -0.210) 0.210 3.201 ( 0.000 0.000 2.636) 2.636 3.237 ( 0.000 0.000 -0.431) 0.431 3.270 ( 0.000 0.000 0.881) 0.881 3.275 ( 0.000 0.000 -0.264) 0.264 3.279 ( 0.000 0.000 -0.567) 0.567 3.305 ( 0.000 0.000 1.063) 1.063 3.308 ( 0.000 0.000 -2.767) 2.767 3.320 ( 0.000 0.000 1.139) 1.139 3.338 ( 0.000 0.000 -0.824) 0.824 3.342 ( 0.000 0.000 2.341) 2.341 3.359 ( 0.000 0.000 -1.530) 1.530 3.395 ( 0.000 0.000 -2.246) 2.246 3.444 ( 0.000 0.000 4.056) 4.056 3.530 ( 0.000 0.000 -2.920) 2.920 3.589 ( 0.000 0.000 2.416) 2.416 3.625 ( 0.000 0.000 -0.942) 0.942 3.743 ( 0.000 0.000 1.811) 1.811 3.765 ( 0.000 0.000 -0.252) 0.252 3.843 ( 0.000 0.000 3.048) 3.048 3.944 ( 0.000 0.000 -5.808) 5.808 3.958 ( 0.000 0.000 2.870) 2.870 4.045 ( 0.000 0.000 -4.687) 4.687 4.146 ( 0.000 0.000 2.067) 2.067 4.222 ( 0.000 0.000 -3.565) 3.565 4.312 ( 0.000 0.000 1.517) 1.517 4.316 ( 0.000 0.000 1.158) 1.158 4.365 ( 0.000 0.000 4.030) 4.030 4.446 ( 0.000 0.000 6.362) 6.362 4.492 ( 0.000 0.000 -7.115) 7.115 4.557 ( 0.000 0.000 -3.788) 3.788 4.877 ( 0.000 0.000 6.803) 6.803 5.001 ( 0.000 0.000 -4.518) 4.518 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 11.739 0.000 10.741) 15.911 0.513 ( 10.962 0.000 13.049) 17.042 0.700 ( 6.155 0.000 -9.089) 10.977 0.783 ( 3.840 0.000 -10.649) 11.320 0.845 ( 14.762 0.000 21.361) 25.965 0.916 ( -8.504 0.000 8.566) 12.070 0.983 ( -6.613 0.000 2.608) 7.109 0.992 ( -5.602 0.000 1.442) 5.785 1.084 ( -5.470 0.000 -5.267) 7.593 1.138 ( 2.835 0.000 6.483) 7.075 1.212 ( 0.373 0.000 4.420) 4.436 1.261 ( -3.554 0.000 1.898) 4.029 1.267 ( -1.144 0.000 -0.824) 1.410 1.295 ( 0.797 0.000 0.416) 0.899 1.298 ( 1.026 0.000 0.156) 1.037 1.318 ( 3.103 0.000 -5.873) 6.642 1.360 ( 1.734 0.000 -7.948) 8.135 1.405 ( 5.355 0.000 -17.167) 17.982 1.433 ( -0.671 0.000 4.350) 4.402 1.633 ( -3.170 0.000 -2.523) 4.052 1.678 ( -4.711 0.000 6.276) 7.848 1.855 ( -0.699 0.000 -5.786) 5.828 1.906 ( -1.207 0.000 -0.658) 1.375 1.928 ( 3.258 0.000 0.814) 3.358 1.947 ( -3.547 0.000 -2.232) 4.191 1.952 ( 3.134 0.000 -1.251) 3.374 2.057 ( -5.781 0.000 1.218) 5.908 2.082 ( -3.320 0.000 0.445) 3.350 2.086 ( -3.513 0.000 0.793) 3.601 2.106 ( -3.445 0.000 -0.957) 3.575 2.144 ( -6.134 0.000 -4.991) 7.908 2.166 ( -6.060 0.000 -10.098) 11.777 2.413 ( 0.772 0.000 6.578) 6.623 2.450 ( 2.857 0.000 0.459) 2.894 2.571 ( 3.310 0.000 0.896) 3.429 2.585 ( -2.988 0.000 3.509) 4.609 2.606 ( 4.298 0.000 4.693) 6.364 2.704 ( 3.863 0.000 -3.043) 4.918 2.790 ( 0.753 0.000 1.877) 2.022 2.799 ( 2.268 0.000 0.156) 2.274 2.809 ( 1.869 0.000 -0.877) 2.064 2.823 ( -4.448 0.000 -0.531) 4.479 2.864 ( 0.319 0.000 1.644) 1.675 2.867 ( 3.176 0.000 1.994) 3.750 2.892 ( -0.237 0.000 -0.861) 0.893 2.939 ( 0.695 0.000 -2.370) 2.470 2.991 ( -0.153 0.000 2.603) 2.608 3.008 ( -1.222 0.000 0.227) 1.243 3.034 ( -1.769 0.000 2.558) 3.110 3.035 ( 0.319 0.000 -1.639) 1.670 3.051 ( -0.256 0.000 -2.079) 2.094 3.075 ( -0.618 0.000 -1.127) 1.285 3.202 ( 0.216 0.000 2.576) 2.585 3.235 ( -0.538 0.000 0.892) 1.042 3.253 ( -1.110 0.000 -0.748) 1.338 3.269 ( -0.961 0.000 -0.662) 1.166 3.310 ( -0.933 0.000 1.292) 1.594 3.324 ( 0.933 0.000 0.344) 0.994 3.325 ( 0.702 0.000 0.546) 0.890 3.337 ( 1.566 0.000 -1.549) 2.202 3.339 ( 0.075 0.000 -0.455) 0.462 3.356 ( -0.342 0.000 -1.300) 1.345 3.395 ( 3.186 0.000 0.138) 3.189 3.425 ( 0.555 0.000 -0.894) 1.052 3.471 ( 7.925 0.000 2.028) 8.180 3.552 ( 4.578 0.000 -3.065) 5.509 3.631 ( 3.212 0.000 2.716) 4.207 3.659 ( 2.528 0.000 1.128) 2.769 3.759 ( 0.452 0.000 4.279) 4.303 3.787 ( 1.215 0.000 2.036) 2.371 3.855 ( -2.616 0.000 0.564) 2.677 3.866 ( 0.155 0.000 0.637) 0.656 3.982 ( -4.487 0.000 -3.511) 5.697 3.989 ( -1.104 0.000 -3.358) 3.535 4.069 ( -4.475 0.000 -2.043) 4.919 4.108 ( -8.278 0.000 -4.659) 9.499 4.313 ( -0.076 0.000 3.428) 3.428 4.338 ( -1.440 0.000 4.920) 5.127 4.361 ( 2.587 0.000 -0.944) 2.754 4.456 ( -2.733 0.000 -5.251) 5.919 4.576 ( 8.544 0.000 1.157) 8.622 4.623 ( 5.522 0.000 -2.028) 5.883 4.838 ( -3.823 0.000 4.696) 6.055 4.889 ( -8.313 0.000 1.430) 8.435 ======================= Grid point 57 (21/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -11.654 0.000 8.519) 14.436 0.705 ( 11.654 0.000 8.519) 14.436 0.729 ( -10.634 0.000 6.329) 12.375 0.729 ( 10.634 0.000 6.329) 12.375 0.841 ( -8.034 0.000 -3.948) 8.951 0.841 ( 8.034 0.000 -3.948) 8.951 0.967 ( -5.914 0.000 -7.638) 9.660 0.967 ( 5.914 0.000 -7.638) 9.660 1.190 ( -3.611 0.000 6.387) 7.338 1.190 ( 3.611 0.000 6.387) 7.338 1.223 ( -15.710 0.000 11.295) 19.349 1.223 ( 15.710 0.000 11.295) 19.349 1.235 ( -1.766 0.000 2.499) 3.060 1.235 ( 1.766 0.000 2.499) 3.060 1.307 ( -0.201 0.000 -0.145) 0.248 1.307 ( 0.201 0.000 -0.145) 0.248 1.367 ( -1.008 0.000 -5.293) 5.388 1.367 ( 1.008 0.000 -5.293) 5.388 1.532 ( -4.887 0.000 -8.499) 9.804 1.532 ( 4.887 0.000 -8.499) 9.804 1.744 ( -9.594 0.000 -2.111) 9.823 1.744 ( 9.594 0.000 -2.111) 9.823 1.882 ( -2.492 0.000 -4.776) 5.387 1.882 ( 2.492 0.000 -4.776) 5.387 2.000 ( -3.054 0.000 0.198) 3.061 2.000 ( 3.054 0.000 0.198) 3.061 2.034 ( -2.957 0.000 -0.475) 2.995 2.034 ( 2.957 0.000 -0.475) 2.995 2.045 ( -1.316 0.000 -0.247) 1.339 2.045 ( 1.316 0.000 -0.247) 1.339 2.095 ( -1.748 0.000 -4.659) 4.976 2.095 ( 1.748 0.000 -4.659) 4.976 2.450 ( -3.031 0.000 4.944) 5.799 2.450 ( 3.031 0.000 4.944) 5.799 2.565 ( -2.418 0.000 -0.369) 2.446 2.565 ( 2.418 0.000 -0.369) 2.446 2.706 ( -5.140 0.000 3.038) 5.971 2.706 ( 5.140 0.000 3.038) 5.971 2.771 ( -2.078 0.000 -0.844) 2.243 2.771 ( 2.078 0.000 -0.844) 2.243 2.830 ( -0.467 0.000 -0.023) 0.468 2.830 ( 0.467 0.000 -0.023) 0.468 2.877 ( -1.202 0.000 -0.217) 1.222 2.877 ( 1.202 0.000 -0.217) 1.222 2.965 ( -4.704 0.000 0.675) 4.752 2.965 ( 4.704 0.000 0.675) 4.752 2.992 ( -0.392 0.000 1.784) 1.827 2.992 ( 0.392 0.000 1.784) 1.827 3.019 ( -4.717 0.000 0.153) 4.719 3.019 ( 4.717 0.000 0.153) 4.719 3.043 ( -0.509 0.000 -1.946) 2.012 3.043 ( 0.509 0.000 -1.946) 2.012 3.214 ( -1.091 0.000 2.217) 2.471 3.214 ( 1.091 0.000 2.217) 2.471 3.253 ( -0.646 0.000 -1.096) 1.273 3.253 ( 0.646 0.000 -1.096) 1.273 3.323 ( -2.014 0.000 0.304) 2.037 3.323 ( 2.014 0.000 0.304) 2.037 3.333 ( -0.298 0.000 0.143) 0.331 3.333 ( 0.298 0.000 0.143) 0.331 3.346 ( -0.695 0.000 -0.691) 0.980 3.346 ( 0.695 0.000 -0.691) 0.980 3.422 ( -1.542 0.000 -2.210) 2.695 3.422 ( 1.542 0.000 -2.210) 2.695 3.624 ( -6.046 0.000 3.953) 7.224 3.624 ( 6.046 0.000 3.953) 7.224 3.668 ( -1.644 0.000 1.138) 1.999 3.668 ( 1.644 0.000 1.138) 1.999 3.754 ( -2.695 0.000 4.138) 4.938 3.754 ( 2.695 0.000 4.138) 4.938 3.861 ( -7.420 0.000 -2.395) 7.798 3.861 ( 7.420 0.000 -2.395) 7.798 3.956 ( -6.227 0.000 -1.291) 6.360 3.956 ( 6.227 0.000 -1.291) 6.360 4.013 ( -2.874 0.000 -6.255) 6.883 4.013 ( 2.874 0.000 -6.255) 6.883 4.318 ( -0.678 0.000 4.067) 4.123 4.318 ( 0.678 0.000 4.067) 4.123 4.405 ( -2.518 0.000 -3.376) 4.211 4.405 ( 2.518 0.000 -3.376) 4.211 4.700 ( -1.692 0.000 1.591) 2.322 4.700 ( 1.692 0.000 1.591) 2.322 4.773 ( -0.955 0.000 1.466) 1.749 4.773 ( 0.955 0.000 1.466) 1.749 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 12.900 9.654) 16.113 0.508 ( 0.000 10.859 11.304) 15.675 0.724 ( 0.000 7.400 -10.452) 12.807 0.799 ( 0.000 3.713 -13.900) 14.387 0.978 ( 0.000 21.950 18.842) 28.927 1.037 ( 0.000 2.768 6.292) 6.874 1.082 ( 0.000 2.477 3.426) 4.228 1.108 ( 0.000 4.126 -0.325) 4.138 1.178 ( 0.000 3.427 -2.905) 4.493 1.191 ( 0.000 7.059 5.717) 9.083 1.235 ( 0.000 -0.201 0.554) 0.589 1.237 ( 0.000 4.238 2.617) 4.981 1.284 ( 0.000 0.318 -1.827) 1.854 1.316 ( 0.000 3.460 -4.568) 5.730 1.331 ( 0.000 3.533 -2.556) 4.360 1.373 ( 0.000 8.673 -3.301) 9.280 1.464 ( 0.000 5.557 0.482) 5.578 1.467 ( 0.000 7.305 -1.719) 7.505 1.554 ( 0.000 12.935 -2.772) 13.229 1.667 ( 0.000 -3.862 -1.171) 4.036 1.755 ( 0.000 7.208 6.951) 10.014 1.821 ( 0.000 -2.783 -2.743) 3.908 1.877 ( 0.000 0.310 -7.656) 7.662 1.885 ( 0.000 1.521 -2.277) 2.739 1.959 ( 0.000 -0.215 0.725) 0.756 1.997 ( 0.000 2.897 -3.631) 4.645 2.096 ( 0.000 -1.200 0.365) 1.254 2.105 ( 0.000 -1.156 1.108) 1.602 2.137 ( 0.000 0.131 -1.190) 1.197 2.180 ( 0.000 1.719 -8.227) 8.405 2.336 ( 0.000 8.825 7.195) 11.386 2.366 ( 0.000 2.056 1.835) 2.756 2.385 ( 0.000 1.473 -0.478) 1.549 2.419 ( 0.000 -0.458 4.776) 4.798 2.473 ( 0.000 -5.577 -1.837) 5.872 2.493 ( 0.000 3.935 -5.783) 6.995 2.636 ( 0.000 -0.335 2.376) 2.400 2.643 ( 0.000 -0.252 3.866) 3.874 2.690 ( 0.000 -3.419 1.911) 3.917 2.723 ( 0.000 -4.467 0.339) 4.480 2.727 ( 0.000 -4.977 -0.376) 4.991 2.787 ( 0.000 -3.476 -3.026) 4.609 2.869 ( 0.000 -2.868 2.498) 3.803 2.890 ( 0.000 -2.050 0.267) 2.067 2.933 ( 0.000 2.432 -1.086) 2.664 2.955 ( 0.000 1.275 0.433) 1.347 2.974 ( 0.000 5.090 -0.142) 5.092 2.988 ( 0.000 2.638 -0.139) 2.642 3.086 ( 0.000 3.060 0.915) 3.193 3.125 ( 0.000 4.149 1.410) 4.382 3.141 ( 0.000 3.865 0.942) 3.978 3.144 ( 0.000 5.383 -0.673) 5.425 3.191 ( 0.000 -1.327 0.239) 1.348 3.227 ( 0.000 -1.440 -3.713) 3.983 3.308 ( 0.000 7.427 1.596) 7.597 3.319 ( 0.000 1.080 -0.130) 1.087 3.319 ( 0.000 1.563 -1.027) 1.871 3.345 ( 0.000 5.279 -1.662) 5.535 3.390 ( 0.000 6.620 1.635) 6.819 3.401 ( 0.000 6.949 0.092) 6.950 3.410 ( 0.000 3.105 3.109) 4.394 3.465 ( 0.000 6.844 3.197) 7.554 3.494 ( 0.000 6.728 -1.985) 7.014 3.524 ( 0.000 9.610 1.361) 9.706 3.524 ( 0.000 0.769 -2.884) 2.985 3.570 ( 0.000 5.865 -2.759) 6.481 3.589 ( 0.000 0.069 1.677) 1.678 3.643 ( 0.000 3.202 -4.089) 5.194 3.734 ( 0.000 -1.268 1.729) 2.144 3.759 ( 0.000 -1.153 -0.392) 1.218 3.832 ( 0.000 -0.591 3.825) 3.870 3.943 ( 0.000 0.244 -5.884) 5.889 3.965 ( 0.000 1.120 1.735) 2.065 4.028 ( 0.000 -1.292 -3.556) 3.784 4.117 ( 0.000 -3.159 0.915) 3.289 4.167 ( 0.000 -5.168 -3.311) 6.138 4.268 ( 0.000 -3.733 2.478) 4.481 4.304 ( 0.000 -4.970 5.014) 7.059 4.347 ( 0.000 1.275 -5.321) 5.471 4.405 ( 0.000 -3.443 6.519) 7.373 4.432 ( 0.000 -5.164 -6.264) 8.118 4.515 ( 0.000 -3.911 -3.648) 5.348 4.778 ( 0.000 -8.260 4.765) 9.536 4.828 ( 0.000 -11.065 1.709) 11.197 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.25 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 8.129 8.595 9.843) 15.389 0.605 ( 9.773 9.257 7.356) 15.340 0.765 ( 4.349 6.044 -7.915) 10.867 0.851 ( 5.031 4.190 -11.910) 13.591 0.946 ( -7.924 4.127 6.086) 10.811 1.016 ( -5.153 4.484 0.118) 6.832 1.027 ( -6.929 5.606 2.984) 9.399 1.065 ( 0.752 8.415 4.796) 9.714 1.156 ( 2.698 9.721 7.079) 12.324 1.191 ( 1.492 5.339 3.323) 6.463 1.224 ( 0.114 3.238 4.409) 5.472 1.273 ( -0.340 1.802 -0.967) 2.073 1.287 ( -0.111 2.550 -0.073) 2.553 1.350 ( 3.900 3.399 -2.194) 5.619 1.362 ( 2.642 3.490 -3.059) 5.341 1.393 ( 1.488 7.099 -0.907) 7.310 1.436 ( -1.906 6.451 2.730) 7.260 1.507 ( 3.256 8.339 -3.469) 9.601 1.570 ( 0.517 9.873 -6.797) 11.998 1.640 ( -3.035 -0.395 -1.712) 3.507 1.725 ( -1.219 6.170 6.101) 8.763 1.832 ( -1.531 -2.047 -2.618) 3.659 1.867 ( 1.378 -0.582 -2.052) 2.539 1.903 ( 1.141 1.103 -3.588) 3.923 1.933 ( -4.359 -0.255 0.480) 4.393 1.972 ( -4.164 -1.356 -3.194) 5.421 2.026 ( -2.422 0.786 1.029) 2.746 2.103 ( -3.020 0.536 -3.289) 4.498 2.124 ( -0.879 2.055 -0.117) 2.238 2.135 ( -3.603 3.323 -0.951) 4.993 2.208 ( -3.655 6.364 -1.434) 7.478 2.271 ( -6.461 7.032 -6.295) 11.437 2.414 ( 0.756 -0.131 4.222) 4.291 2.444 ( 2.022 -0.758 -0.396) 2.195 2.527 ( 3.947 -2.685 1.846) 5.118 2.568 ( -1.347 -1.815 -0.314) 2.282 2.600 ( 1.779 0.494 6.187) 6.457 2.662 ( 0.680 -1.563 -0.027) 1.704 2.691 ( -0.234 -5.906 1.281) 6.048 2.730 ( -0.149 -3.755 -0.160) 3.762 2.780 ( 1.818 -4.590 -0.897) 5.018 2.792 ( 3.844 -3.292 -0.890) 5.139 2.849 ( -1.528 -1.258 4.036) 4.495 2.906 ( 0.683 -3.080 -0.403) 3.181 2.929 ( 1.437 3.248 0.024) 3.552 2.962 ( 0.655 3.570 -2.140) 4.213 2.979 ( 0.809 4.219 1.064) 4.426 3.006 ( 0.649 3.533 -0.633) 3.647 3.076 ( -0.704 3.414 1.134) 3.666 3.109 ( -1.076 4.608 -0.413) 4.749 3.127 ( -1.245 3.886 0.712) 4.143 3.135 ( -1.019 3.962 -0.260) 4.099 3.223 ( 2.577 -1.238 0.546) 2.910 3.262 ( 1.762 -0.108 -2.809) 3.318 3.292 ( -0.121 3.208 0.351) 3.230 3.318 ( -0.838 2.780 -1.912) 3.476 3.354 ( 1.156 5.308 0.569) 5.463 3.364 ( 2.022 4.616 -0.183) 5.042 3.386 ( -0.465 6.937 1.316) 7.075 3.404 ( 0.452 5.787 0.231) 5.809 3.429 ( 1.116 2.817 2.512) 3.936 3.465 ( 0.457 6.293 -0.058) 6.309 3.489 ( -1.403 7.086 -0.286) 7.229 3.499 ( -3.589 5.321 -1.366) 6.561 3.549 ( 3.945 6.811 0.289) 7.876 3.578 ( 5.684 3.498 -2.130) 7.006 3.634 ( 3.193 0.451 2.228) 3.919 3.672 ( 2.213 1.104 -0.213) 2.482 3.752 ( 1.062 -1.332 3.009) 3.457 3.774 ( 0.522 -1.200 1.505) 1.994 3.852 ( 2.672 -0.946 1.457) 3.187 3.873 ( -4.893 1.906 0.602) 5.285 3.983 ( -4.007 0.152 -3.389) 5.250 3.990 ( -0.815 0.144 -3.874) 3.962 4.053 ( -3.992 -1.227 -1.882) 4.581 4.072 ( -7.067 -3.485 -3.464) 8.607 4.292 ( -0.614 -3.988 4.424) 5.988 4.299 ( -0.985 -2.380 1.220) 2.850 4.321 ( 1.633 -2.590 0.109) 3.063 4.407 ( -2.333 -4.460 -5.287) 7.300 4.509 ( 6.964 -5.621 1.722) 9.113 4.563 ( 4.320 -5.299 -2.179) 7.175 4.746 ( -3.156 -7.799 3.226) 9.011 4.765 ( -5.495 -9.161 2.626) 11.001 ======================= Grid point 62 (24/36) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -6.379 6.071 6.536) 10.966 0.756 ( 6.379 6.071 6.536) 10.966 0.820 ( -6.197 5.483 3.946) 9.167 0.820 ( 6.197 5.483 3.946) 9.167 0.892 ( -4.931 4.766 -2.395) 7.264 0.892 ( 4.931 4.766 -2.395) 7.264 0.988 ( -6.021 3.317 -8.070) 10.601 0.988 ( 6.021 3.317 -8.070) 10.601 1.208 ( -1.524 2.685 4.775) 5.686 1.208 ( 1.524 2.685 4.775) 5.686 1.275 ( -0.506 2.588 0.103) 2.639 1.275 ( 0.506 2.588 0.103) 2.639 1.344 ( -8.284 8.887 7.232) 14.138 1.344 ( 8.284 8.887 7.232) 14.138 1.401 ( -1.674 6.348 0.691) 6.602 1.401 ( 1.674 6.348 0.691) 6.602 1.452 ( -6.332 7.992 -0.507) 10.209 1.452 ( 6.332 7.992 -0.507) 10.209 1.596 ( -2.525 5.907 -4.853) 8.051 1.596 ( 2.525 5.907 -4.853) 8.051 1.782 ( -6.514 1.972 -0.668) 6.838 1.782 ( 6.514 1.972 -0.668) 6.838 1.842 ( -0.931 -0.361 -2.637) 2.820 1.842 ( 0.931 -0.361 -2.637) 2.820 1.933 ( -1.515 -2.152 -0.675) 2.717 1.933 ( 1.515 -2.152 -0.675) 2.717 2.031 ( -2.498 2.104 -2.737) 4.261 2.031 ( 2.498 2.104 -2.737) 4.261 2.112 ( -0.294 3.187 -0.731) 3.283 2.112 ( 0.294 3.187 -0.731) 3.283 2.193 ( -1.739 6.493 -3.821) 7.732 2.193 ( 1.739 6.493 -3.821) 7.732 2.458 ( -3.186 0.544 3.261) 4.591 2.458 ( 3.186 0.544 3.261) 4.591 2.531 ( -2.238 -2.800 -0.807) 3.674 2.531 ( 2.238 -2.800 -0.807) 3.674 2.663 ( -1.952 -3.111 2.174) 4.267 2.663 ( 1.952 -3.111 2.174) 4.267 2.693 ( -1.323 -3.221 1.228) 3.692 2.693 ( 1.323 -3.221 1.228) 3.692 2.818 ( -1.280 -3.524 1.855) 4.184 2.818 ( 1.280 -3.524 1.855) 4.184 2.879 ( -3.370 -2.986 -0.963) 4.604 2.879 ( 3.370 -2.986 -0.963) 4.604 2.968 ( -1.820 3.079 0.193) 3.582 2.968 ( 1.820 3.079 0.193) 3.582 2.996 ( -1.906 4.412 -1.053) 4.920 2.996 ( 1.906 4.412 -1.053) 4.920 3.085 ( -1.756 4.106 0.671) 4.516 3.085 ( 1.756 4.106 0.671) 4.516 3.116 ( -0.483 3.581 0.379) 3.633 3.116 ( 0.483 3.581 0.379) 3.633 3.264 ( -1.648 0.803 0.027) 1.833 3.264 ( 1.648 0.803 0.027) 1.833 3.299 ( -0.923 2.111 -2.492) 3.394 3.299 ( 0.923 2.111 -2.492) 3.394 3.367 ( -0.710 5.875 1.225) 6.043 3.367 ( 0.710 5.875 1.225) 6.043 3.396 ( -0.981 7.284 -0.093) 7.351 3.396 ( 0.981 7.284 -0.093) 7.351 3.455 ( -1.548 4.337 0.282) 4.613 3.455 ( 1.548 4.337 0.282) 4.613 3.471 ( -0.475 6.478 -1.126) 6.592 3.471 ( 0.475 6.478 -1.126) 6.592 3.652 ( -4.669 1.371 3.367) 5.918 3.652 ( 4.669 1.371 3.367) 5.918 3.679 ( -0.700 1.461 1.675) 2.330 3.679 ( 0.700 1.461 1.675) 2.330 3.756 ( -3.296 -0.324 2.205) 3.979 3.756 ( 3.296 -0.324 2.205) 3.979 3.858 ( -7.373 0.585 -1.717) 7.593 3.858 ( 7.373 0.585 -1.717) 7.593 3.942 ( -6.105 -1.656 -0.624) 6.357 3.942 ( 6.105 -1.656 -0.624) 6.357 4.007 ( -2.458 0.325 -5.847) 6.351 4.007 ( 2.458 0.325 -5.847) 6.351 4.285 ( -0.264 -3.002 3.345) 4.502 4.285 ( 0.264 -3.002 3.345) 4.502 4.361 ( -2.376 -3.877 -3.208) 5.565 4.361 ( 2.376 -3.877 -3.208) 5.565 4.616 ( -2.479 -7.251 1.863) 7.887 4.616 ( 2.479 -7.251 1.863) 7.887 4.687 ( -0.801 -7.080 0.989) 7.194 4.687 ( 0.801 -7.080 0.989) 7.194 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.000 14.732 0.538) 14.741 0.790 ( 0.000 13.976 4.218) 14.599 0.892 ( 0.000 6.237 -8.771) 10.762 0.907 ( 0.000 9.447 -6.065) 11.226 1.142 ( 0.000 6.598 2.675) 7.119 1.154 ( 0.000 4.159 2.508) 4.857 1.208 ( 0.000 4.820 -0.618) 4.859 1.222 ( 0.000 5.393 -2.640) 6.005 1.263 ( 0.000 2.870 1.071) 3.064 1.285 ( 0.000 2.607 0.223) 2.616 1.318 ( 0.000 4.261 2.859) 5.131 1.377 ( 0.000 7.914 3.988) 8.862 1.385 ( 0.000 4.335 -1.834) 4.707 1.442 ( 0.000 7.843 0.167) 7.845 1.489 ( 0.000 13.261 7.366) 15.169 1.511 ( 0.000 2.922 3.072) 4.240 1.539 ( 0.000 4.709 0.930) 4.800 1.628 ( 0.000 -0.046 5.485) 5.485 1.666 ( 0.000 3.287 -3.326) 4.676 1.699 ( 0.000 6.495 -2.546) 6.976 1.868 ( 0.000 3.628 0.267) 3.637 1.891 ( 0.000 1.647 -3.082) 3.495 1.918 ( 0.000 1.305 0.026) 1.306 1.942 ( 0.000 5.991 -2.673) 6.560 2.018 ( 0.000 9.043 1.095) 9.109 2.043 ( 0.000 1.260 -1.490) 1.951 2.095 ( 0.000 3.119 3.387) 4.604 2.123 ( 0.000 5.631 -2.067) 5.998 2.194 ( 0.000 5.013 -4.669) 6.850 2.226 ( 0.000 -0.814 -8.251) 8.291 2.329 ( 0.000 -0.456 -0.403) 0.609 2.334 ( 0.000 -4.525 0.327) 4.537 2.426 ( 0.000 1.120 2.061) 2.346 2.474 ( 0.000 5.995 0.034) 5.995 2.516 ( 0.000 4.861 1.032) 4.969 2.526 ( 0.000 -6.635 -2.081) 6.954 2.561 ( 0.000 -4.912 0.620) 4.951 2.574 ( 0.000 -5.173 2.114) 5.588 2.677 ( 0.000 0.933 0.886) 1.286 2.687 ( 0.000 0.723 -0.728) 1.026 2.725 ( 0.000 6.830 0.465) 6.846 2.737 ( 0.000 -0.113 -1.383) 1.387 2.821 ( 0.000 -2.224 2.119) 3.072 2.827 ( 0.000 -1.032 1.543) 1.856 2.996 ( 0.000 2.565 1.328) 2.889 3.031 ( 0.000 3.470 -1.141) 3.652 3.043 ( 0.000 1.715 -1.068) 2.021 3.060 ( 0.000 2.535 -2.582) 3.618 3.133 ( 0.000 2.256 3.803) 4.422 3.182 ( 0.000 1.559 1.126) 1.923 3.192 ( 0.000 2.439 1.292) 2.760 3.215 ( 0.000 2.080 1.382) 2.497 3.216 ( 0.000 1.702 -0.287) 1.726 3.271 ( 0.000 4.815 -4.081) 6.312 3.343 ( 0.000 1.529 0.508) 1.611 3.348 ( 0.000 1.540 -0.640) 1.668 3.411 ( 0.000 1.513 2.867) 3.242 3.434 ( 0.000 3.046 0.934) 3.186 3.478 ( 0.000 4.488 -0.015) 4.488 3.506 ( 0.000 0.199 -2.277) 2.286 3.562 ( 0.000 6.301 2.069) 6.632 3.571 ( 0.000 3.539 -0.816) 3.632 3.584 ( 0.000 1.326 -1.188) 1.781 3.586 ( 0.000 1.620 -0.283) 1.645 3.598 ( 0.000 3.610 1.540) 3.924 3.623 ( 0.000 1.919 0.462) 1.973 3.677 ( 0.000 -3.432 1.099) 3.603 3.682 ( 0.000 -0.119 1.404) 1.409 3.714 ( 0.000 1.538 -0.128) 1.543 3.737 ( 0.000 5.055 -1.641) 5.315 3.838 ( 0.000 1.443 4.945) 5.151 3.953 ( 0.000 -0.324 -2.967) 2.985 3.990 ( 0.000 -5.936 -2.896) 6.604 3.998 ( 0.000 -2.416 -0.259) 2.430 4.027 ( 0.000 -0.503 -1.534) 1.615 4.055 ( 0.000 -0.495 -5.042) 5.067 4.176 ( 0.000 -6.517 1.999) 6.817 4.188 ( 0.000 -4.045 1.239) 4.231 4.323 ( 0.000 -3.318 1.070) 3.486 4.336 ( 0.000 -2.338 -2.219) 3.223 4.344 ( 0.000 -2.161 1.609) 2.694 4.409 ( 0.000 -5.830 -2.085) 6.192 4.596 ( 0.000 -8.276 3.566) 9.012 4.645 ( 0.000 -6.366 -0.674) 6.402 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.25 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 3.590 11.192 3.470) 12.255 0.856 ( 4.858 13.381 1.811) 14.350 0.927 ( 2.977 8.313 -5.079) 10.186 0.938 ( 3.376 5.619 -7.859) 10.234 1.084 ( -5.670 8.107 2.198) 10.135 1.117 ( -6.104 6.023 0.477) 8.589 1.126 ( -3.868 5.191 1.608) 6.671 1.183 ( -4.322 4.706 -3.932) 7.502 1.273 ( 0.867 5.239 1.904) 5.641 1.310 ( 1.675 3.044 1.881) 3.951 1.336 ( 0.853 4.992 0.368) 5.077 1.363 ( -1.299 4.967 2.510) 5.715 1.398 ( 2.483 3.054 -0.210) 3.942 1.447 ( 0.375 5.995 -1.727) 6.250 1.506 ( -0.641 2.327 1.568) 2.878 1.519 ( 0.728 3.984 1.477) 4.311 1.555 ( 2.828 12.754 5.249) 14.079 1.627 ( 0.330 1.485 3.893) 4.180 1.674 ( 0.265 -0.968 0.703) 1.225 1.702 ( 0.325 5.577 -1.493) 5.782 1.840 ( -1.579 5.553 1.485) 5.961 1.879 ( -1.301 0.909 0.085) 1.589 1.907 ( -0.979 2.300 -0.607) 2.572 1.941 ( -4.930 1.373 1.659) 5.380 1.966 ( 1.185 6.936 -2.373) 7.426 2.041 ( -0.906 10.183 -5.605) 11.659 2.098 ( 1.661 5.767 2.354) 6.447 2.164 ( 0.988 6.858 -2.638) 7.414 2.199 ( 2.089 4.626 -3.697) 6.279 2.229 ( -0.959 5.200 -4.089) 6.684 2.310 ( -1.859 1.068 0.661) 2.244 2.357 ( 1.566 -3.965 -2.654) 5.021 2.384 ( -3.210 1.460 0.809) 3.618 2.427 ( -1.401 4.921 -0.223) 5.122 2.489 ( -3.060 -5.784 -1.146) 6.642 2.531 ( -2.026 0.824 -3.258) 3.924 2.584 ( 2.567 -4.427 2.366) 5.638 2.619 ( 2.838 0.144 0.956) 2.998 2.673 ( 1.263 -0.542 2.208) 2.601 2.689 ( 0.461 -0.849 -0.322) 1.018 2.707 ( -0.974 2.268 1.236) 2.761 2.738 ( -0.113 -1.527 -1.591) 2.208 2.809 ( -0.889 -1.633 3.311) 3.798 2.829 ( -0.630 -2.753 1.395) 3.150 2.999 ( 1.131 2.848 1.671) 3.491 3.045 ( 0.843 3.297 -2.037) 3.966 3.077 ( 2.014 3.857 -0.355) 4.366 3.091 ( 2.081 3.671 -1.202) 4.388 3.129 ( -0.576 1.861 3.264) 3.801 3.178 ( -0.298 0.306 0.486) 0.647 3.181 ( -0.820 2.492 0.403) 2.654 3.198 ( -0.656 2.379 0.209) 2.477 3.241 ( 1.303 2.497 0.290) 2.831 3.287 ( 1.838 2.830 -3.933) 5.182 3.332 ( -1.250 1.787 1.220) 2.498 3.357 ( -0.019 1.972 -1.203) 2.310 3.419 ( 1.708 0.129 2.415) 2.961 3.447 ( 1.560 2.694 1.052) 3.286 3.480 ( -0.401 2.821 -0.117) 2.852 3.504 ( -0.154 1.921 -0.851) 2.106 3.559 ( 0.325 4.199 1.459) 4.457 3.570 ( -0.274 4.753 0.872) 4.840 3.581 ( 0.432 0.862 -0.371) 1.033 3.598 ( 0.919 4.693 -1.674) 5.067 3.623 ( 1.981 -0.442 1.115) 2.316 3.647 ( 1.571 0.614 0.340) 1.721 3.689 ( 0.340 0.716 0.652) 1.026 3.692 ( 1.079 1.782 0.032) 2.084 3.706 ( 0.171 0.851 1.888) 2.078 3.755 ( 1.558 0.765 -1.377) 2.216 3.824 ( -1.114 -0.981 2.952) 3.305 3.909 ( -4.223 -2.107 -3.566) 5.916 3.982 ( 1.816 -1.903 -0.499) 2.678 4.001 ( -2.633 0.955 -1.304) 3.090 4.015 ( -2.600 2.316 -1.164) 3.671 4.039 ( 0.711 0.607 -3.463) 3.587 4.167 ( 0.020 -6.944 2.066) 7.245 4.207 ( 0.171 -5.905 -1.587) 6.117 4.297 ( -1.439 -0.784 0.824) 1.835 4.311 ( -1.131 -3.179 -0.743) 3.455 4.396 ( 3.476 -4.329 1.421) 5.731 4.431 ( 2.079 -6.707 -0.940) 7.084 4.570 ( -2.394 -8.028 2.400) 8.714 4.602 ( -4.094 -5.754 -0.214) 7.065 ======================= Grid point 67 (27/36) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -5.202 6.668 2.576) 8.841 0.904 ( 5.202 6.668 2.576) 8.841 0.961 ( -1.383 8.975 0.736) 9.110 0.961 ( 1.383 8.975 0.736) 9.110 1.031 ( -1.968 8.281 -3.085) 9.054 1.031 ( 1.968 8.281 -3.085) 9.054 1.092 ( -3.064 6.138 -4.121) 8.003 1.092 ( 3.064 6.138 -4.121) 8.003 1.303 ( -2.046 6.107 3.687) 7.421 1.303 ( 2.046 6.107 3.687) 7.421 1.348 ( -0.870 4.057 0.713) 4.210 1.348 ( 0.870 4.057 0.713) 4.210 1.456 ( -1.041 3.322 -2.166) 4.100 1.456 ( 1.041 3.322 -2.166) 4.100 1.490 ( -1.114 1.127 -0.445) 1.646 1.490 ( 1.114 1.127 -0.445) 1.646 1.619 ( -2.093 5.310 4.502) 7.270 1.619 ( 2.093 5.310 4.502) 7.270 1.690 ( -1.309 0.667 1.619) 2.186 1.690 ( 1.309 0.667 1.619) 2.186 1.853 ( -2.666 6.012 2.766) 7.135 1.853 ( 2.666 6.012 2.766) 7.135 1.880 ( -0.861 2.981 0.799) 3.204 1.880 ( 0.861 2.981 0.799) 3.204 2.007 ( -2.631 7.607 -4.402) 9.174 2.007 ( 2.631 7.607 -4.402) 9.174 2.143 ( -2.841 8.782 -0.711) 9.258 2.143 ( 2.841 8.782 -0.711) 9.258 2.224 ( -1.029 9.073 -1.979) 9.343 2.224 ( 1.029 9.073 -1.979) 9.343 2.304 ( -3.037 2.885 -2.679) 4.972 2.304 ( 3.037 2.885 -2.679) 4.972 2.417 ( -3.491 -5.752 -1.416) 6.876 2.417 ( 3.491 -5.752 -1.416) 6.876 2.466 ( -3.654 -0.340 -1.875) 4.121 2.466 ( 3.654 -0.340 -1.875) 4.121 2.627 ( -1.696 -0.522 1.456) 2.295 2.627 ( 1.696 -0.522 1.456) 2.295 2.697 ( -0.799 1.724 1.535) 2.443 2.697 ( 0.799 1.724 1.535) 2.443 2.725 ( -1.769 -4.008 0.167) 4.384 2.725 ( 1.769 -4.008 0.167) 4.384 2.805 ( -1.136 -3.205 2.334) 4.124 2.805 ( 1.136 -3.205 2.334) 4.124 3.037 ( -2.051 2.897 0.134) 3.552 3.037 ( 2.051 2.897 0.134) 3.552 3.091 ( -0.977 3.120 -0.447) 3.300 3.091 ( 0.977 3.120 -0.447) 3.300 3.152 ( -2.267 2.258 1.045) 3.366 3.152 ( 2.267 2.258 1.045) 3.366 3.183 ( -0.943 3.072 0.071) 3.214 3.183 ( 0.943 3.072 0.071) 3.214 3.288 ( -3.234 1.893 1.387) 3.996 3.288 ( 3.234 1.893 1.387) 3.996 3.331 ( -2.319 1.822 -3.187) 4.342 3.331 ( 2.319 1.822 -3.187) 4.342 3.457 ( -1.951 0.259 1.324) 2.372 3.457 ( 1.951 0.259 1.324) 2.372 3.489 ( -1.644 3.143 0.282) 3.558 3.489 ( 1.644 3.143 0.282) 3.558 3.566 ( -0.324 4.113 1.570) 4.415 3.566 ( 0.324 4.113 1.570) 4.415 3.601 ( -1.219 3.002 -1.202) 3.456 3.601 ( 1.219 3.002 -1.202) 3.456 3.653 ( -1.143 -0.078 0.289) 1.181 3.653 ( 1.143 -0.078 0.289) 1.181 3.690 ( -0.672 -0.885 0.464) 1.204 3.690 ( 0.672 -0.885 0.464) 1.204 3.748 ( -2.607 1.763 2.053) 3.758 3.748 ( 2.607 1.763 2.053) 3.758 3.839 ( -2.918 -3.684 -3.454) 5.833 3.839 ( 2.918 -3.684 -3.454) 5.833 3.975 ( -0.865 5.412 1.507) 5.684 3.975 ( 0.865 5.412 1.507) 5.684 4.024 ( -2.123 0.413 -2.788) 3.528 4.024 ( 2.123 0.413 -2.788) 3.528 4.185 ( -1.729 -6.595 -0.305) 6.825 4.185 ( 1.729 -6.595 -0.305) 6.825 4.293 ( -0.692 -1.790 -0.498) 1.982 4.293 ( 0.692 -1.790 -0.498) 1.982 4.455 ( -1.273 -7.050 1.826) 7.393 4.455 ( 1.273 -7.050 1.826) 7.393 4.538 ( -0.759 -6.118 0.012) 6.165 4.538 ( 0.759 -6.118 0.012) 6.165 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 0.000 8.927 0.128) 8.928 1.082 ( 0.000 11.439 -0.721) 11.462 1.083 ( 0.000 11.918 -4.308) 12.672 1.095 ( 0.000 9.826 -1.560) 9.949 1.257 ( 0.000 5.431 2.814) 6.117 1.284 ( 0.000 6.272 0.416) 6.286 1.288 ( 0.000 3.957 1.913) 4.395 1.328 ( 0.000 4.721 -0.022) 4.721 1.349 ( 0.000 4.701 -1.565) 4.955 1.370 ( 0.000 4.157 1.815) 4.536 1.411 ( 0.000 4.433 1.379) 4.643 1.482 ( 0.000 5.509 -2.378) 6.000 1.513 ( 0.000 3.096 0.715) 3.178 1.514 ( 0.000 1.805 0.885) 2.010 1.594 ( 0.000 7.509 -0.578) 7.531 1.602 ( 0.000 1.824 0.164) 1.832 1.624 ( 0.000 5.700 2.671) 6.295 1.643 ( 0.000 0.294 1.105) 1.143 1.744 ( 0.000 1.820 1.066) 2.109 1.787 ( 0.000 0.923 1.997) 2.200 1.844 ( 0.000 -4.360 -1.026) 4.479 1.915 ( 0.000 0.982 -2.475) 2.663 1.922 ( 0.000 -0.823 2.039) 2.199 1.984 ( 0.000 -1.355 -3.827) 4.060 2.014 ( 0.000 -6.275 1.643) 6.486 2.073 ( 0.000 -5.660 -4.584) 7.284 2.179 ( 0.000 7.392 5.920) 9.470 2.252 ( 0.000 -2.240 -0.248) 2.254 2.269 ( 0.000 -3.936 -0.458) 3.962 2.296 ( 0.000 -1.280 3.890) 4.095 2.338 ( 0.000 5.920 -0.459) 5.938 2.393 ( 0.000 2.483 -6.717) 7.162 2.432 ( 0.000 7.737 -2.828) 8.237 2.433 ( 0.000 7.501 0.271) 7.506 2.517 ( 0.000 4.063 2.710) 4.884 2.552 ( 0.000 2.521 1.246) 2.813 2.587 ( 0.000 2.368 -2.306) 3.306 2.594 ( 0.000 3.363 -0.971) 3.500 2.685 ( 0.000 -1.582 0.091) 1.585 2.687 ( 0.000 -0.113 0.152) 0.190 2.724 ( 0.000 -1.792 -3.151) 3.625 2.737 ( 0.000 -1.446 -3.125) 3.444 2.862 ( 0.000 1.718 2.306) 2.875 2.872 ( 0.000 2.769 2.849) 3.973 3.019 ( 0.000 0.305 2.628) 2.646 3.070 ( 0.000 0.163 -0.659) 0.679 3.072 ( 0.000 2.082 -0.065) 2.083 3.103 ( 0.000 2.288 -3.111) 3.862 3.201 ( 0.000 3.600 3.078) 4.737 3.206 ( 0.000 1.588 1.158) 1.965 3.248 ( 0.000 3.617 -0.158) 3.621 3.257 ( 0.000 1.774 -1.168) 2.124 3.258 ( 0.000 2.206 3.628) 4.246 3.357 ( 0.000 3.072 -3.006) 4.298 3.383 ( 0.000 1.738 0.970) 1.991 3.387 ( 0.000 2.678 0.974) 2.849 3.435 ( 0.000 1.176 2.336) 2.616 3.462 ( 0.000 -0.416 2.065) 2.107 3.516 ( 0.000 0.613 -1.790) 1.892 3.519 ( 0.000 -0.904 -0.539) 1.052 3.544 ( 0.000 -1.023 0.144) 1.033 3.546 ( 0.000 -2.201 -0.127) 2.204 3.592 ( 0.000 -1.773 -0.014) 1.773 3.599 ( 0.000 -4.158 1.240) 4.339 3.620 ( 0.000 -1.410 0.602) 1.533 3.637 ( 0.000 0.895 -2.433) 2.592 3.657 ( 0.000 1.191 0.405) 1.258 3.662 ( 0.000 0.616 -0.638) 0.887 3.774 ( 0.000 1.348 2.510) 2.849 3.828 ( 0.000 1.776 -0.841) 1.965 3.852 ( 0.000 -1.585 -0.784) 1.768 3.860 ( 0.000 -3.958 -1.243) 4.148 3.928 ( 0.000 0.590 -0.763) 0.965 3.944 ( 0.000 -1.531 -1.480) 2.130 4.008 ( 0.000 -3.169 2.408) 3.980 4.055 ( 0.000 -4.954 -0.723) 5.007 4.102 ( 0.000 0.433 -2.418) 2.457 4.130 ( 0.000 -1.004 -4.050) 4.173 4.266 ( 0.000 -4.571 0.670) 4.620 4.284 ( 0.000 -1.357 -0.818) 1.585 4.321 ( 0.000 -1.120 2.125) 2.402 4.338 ( 0.000 0.884 0.588) 1.061 4.457 ( 0.000 -4.943 4.768) 6.868 4.539 ( 0.000 -4.568 -2.593) 5.253 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.25 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -0.074 9.345 0.207) 9.347 1.061 ( -0.084 7.846 -3.493) 8.589 1.118 ( 2.120 9.100 -0.397) 9.353 1.127 ( 2.127 11.452 -1.233) 11.713 1.204 ( -4.470 4.367 2.524) 6.740 1.261 ( -2.474 5.835 -0.544) 6.361 1.272 ( -1.930 7.317 -0.583) 7.590 1.285 ( -2.670 6.127 -2.242) 7.049 1.373 ( 1.335 3.433 2.995) 4.747 1.388 ( 3.092 5.160 -0.013) 6.016 1.426 ( 0.812 4.452 1.344) 4.721 1.465 ( -0.983 4.713 0.479) 4.838 1.508 ( -0.987 5.415 1.081) 5.609 1.522 ( -0.063 1.339 -0.004) 1.340 1.564 ( -2.156 3.301 0.879) 4.040 1.589 ( -1.342 6.077 -2.248) 6.616 1.628 ( -0.132 1.349 2.386) 2.744 1.668 ( 2.133 1.754 1.367) 3.081 1.692 ( -3.692 -0.022 3.937) 5.397 1.765 ( -2.107 1.835 1.041) 2.982 1.859 ( 1.285 -2.606 -1.782) 3.409 1.907 ( 0.272 0.163 -0.961) 1.012 1.941 ( -0.307 -0.344 -1.464) 1.534 1.957 ( -1.680 0.466 -1.518) 2.312 2.045 ( 2.655 -5.316 -0.786) 5.994 2.072 ( 1.098 -2.518 -2.565) 3.759 2.228 ( -0.867 -3.624 1.450) 3.999 2.245 ( 5.270 5.441 4.502) 8.811 2.291 ( -0.311 -5.643 -2.641) 6.238 2.345 ( 3.846 3.989 1.280) 5.687 2.367 ( 2.350 2.080 1.473) 3.467 2.378 ( 0.167 5.888 -5.622) 8.143 2.443 ( -0.768 4.719 0.354) 4.794 2.459 ( 1.743 8.415 -0.422) 8.604 2.484 ( -0.557 5.638 1.330) 5.819 2.557 ( 0.453 1.926 2.137) 2.912 2.574 ( -1.142 4.138 -2.949) 5.209 2.632 ( 1.993 -0.594 -1.787) 2.741 2.664 ( -2.353 -4.364 -0.185) 4.961 2.687 ( 0.592 1.955 1.027) 2.287 2.691 ( -2.664 1.402 -1.702) 3.458 2.743 ( 0.318 1.899 -4.111) 4.540 2.823 ( -3.236 2.093 3.112) 4.954 2.835 ( -2.238 1.659 1.731) 3.280 3.029 ( 1.256 0.149 2.489) 2.792 3.080 ( 0.558 -0.060 -1.654) 1.746 3.117 ( 2.757 0.456 -0.505) 2.840 3.132 ( 1.275 -0.158 -1.040) 1.653 3.175 ( -2.290 2.502 2.547) 4.242 3.194 ( -2.219 1.991 0.850) 3.101 3.230 ( 1.310 1.987 0.017) 2.380 3.232 ( 0.209 2.230 -0.880) 2.406 3.294 ( 1.252 2.283 1.128) 2.838 3.339 ( -1.531 1.629 -1.233) 2.553 3.385 ( -0.201 2.849 2.838) 4.027 3.409 ( -0.986 2.597 0.533) 2.828 3.420 ( 1.610 0.600 1.349) 2.184 3.472 ( -0.323 0.775 -1.106) 1.388 3.498 ( -0.253 -0.455 0.983) 1.112 3.525 ( -0.197 -0.766 -0.587) 0.985 3.541 ( 0.259 -4.066 -0.460) 4.100 3.542 ( -0.209 -0.505 -0.171) 0.572 3.592 ( 0.283 -1.748 1.594) 2.383 3.600 ( -0.003 -1.256 0.518) 1.359 3.628 ( 0.299 -1.107 -0.169) 1.159 3.645 ( 0.006 -0.059 2.042) 2.042 3.670 ( 2.928 0.101 -2.462) 3.827 3.710 ( 2.963 -0.542 -1.755) 3.486 3.763 ( -0.580 1.692 1.674) 2.450 3.811 ( -1.855 2.398 -1.801) 3.526 3.817 ( -2.068 -1.256 0.795) 2.546 3.842 ( -1.953 -2.483 -1.620) 3.550 3.953 ( 2.235 -1.162 -0.041) 2.519 3.976 ( 2.610 -1.680 -2.272) 3.846 4.036 ( 0.304 -2.942 1.460) 3.298 4.051 ( 1.225 -3.548 0.667) 3.813 4.099 ( -1.833 1.681 -2.463) 3.500 4.108 ( -0.463 -1.829 -2.980) 3.527 4.253 ( -0.914 -4.087 0.244) 4.194 4.268 ( -1.349 -1.860 -0.886) 2.462 4.332 ( 1.106 -1.515 2.801) 3.371 4.359 ( 1.594 0.272 1.103) 1.957 4.439 ( -1.265 -4.358 3.422) 5.684 4.512 ( -2.682 -3.622 -2.558) 5.183 ======================= Grid point 72 (30/36) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -1.996 7.043 -0.059) 7.320 1.044 ( 1.996 7.043 -0.059) 7.320 1.155 ( -0.653 8.906 -0.185) 8.932 1.155 ( 0.653 8.906 -0.185) 8.932 1.172 ( -2.923 5.274 -2.752) 6.628 1.172 ( 2.923 5.274 -2.752) 6.628 1.264 ( -0.513 9.485 -0.078) 9.499 1.264 ( 0.513 9.485 -0.078) 9.499 1.409 ( -2.308 2.231 2.416) 4.018 1.409 ( 2.308 2.231 2.416) 4.018 1.452 ( -2.550 6.135 -0.748) 6.686 1.452 ( 2.550 6.135 -0.748) 6.686 1.493 ( -1.654 2.560 1.680) 3.480 1.493 ( 1.654 2.560 1.680) 3.480 1.556 ( -1.593 5.035 -0.963) 5.368 1.556 ( 1.593 5.035 -0.963) 5.368 1.640 ( -1.765 0.535 3.948) 4.357 1.640 ( 1.765 0.535 3.948) 4.357 1.719 ( -2.818 1.490 1.138) 3.385 1.719 ( 2.818 1.490 1.138) 3.385 1.893 ( -2.283 -0.410 -3.267) 4.007 1.893 ( 2.283 -0.410 -3.267) 4.007 1.935 ( -1.366 -0.633 -0.264) 1.528 1.935 ( 1.366 -0.633 -0.264) 1.528 2.086 ( -1.187 -1.245 -1.568) 2.327 2.086 ( 1.187 -1.245 -1.568) 2.327 2.243 ( -2.826 -6.833 -0.903) 7.449 2.243 ( 2.826 -6.833 -0.903) 7.449 2.347 ( -4.535 7.949 1.274) 9.240 2.347 ( 4.535 7.949 1.274) 9.240 2.387 ( -1.130 5.965 0.824) 6.127 2.387 ( 1.130 5.965 0.824) 6.127 2.457 ( -1.877 -1.814 0.756) 2.718 2.457 ( 1.877 -1.814 0.756) 2.718 2.518 ( -3.841 12.316 -1.447) 12.982 2.518 ( 3.841 12.316 -1.447) 12.982 2.606 ( -3.338 -0.876 0.023) 3.451 2.606 ( 3.338 -0.876 0.023) 3.451 2.642 ( -1.245 -1.697 -1.796) 2.767 2.642 ( 1.245 -1.697 -1.796) 2.767 2.737 ( -2.471 2.704 0.323) 3.677 2.737 ( 2.471 2.704 0.323) 3.677 2.797 ( -1.501 1.076 0.478) 1.908 2.797 ( 1.501 1.076 0.478) 1.908 3.070 ( -2.779 0.397 1.961) 3.425 3.070 ( 2.779 0.397 1.961) 3.425 3.114 ( -1.296 -0.153 -1.943) 2.340 3.114 ( 1.296 -0.153 -1.943) 2.340 3.181 ( -0.644 0.076 1.049) 1.233 3.181 ( 0.644 0.076 1.049) 1.233 3.245 ( -0.267 2.811 -0.213) 2.832 3.245 ( 0.267 2.811 -0.213) 2.832 3.320 ( -0.951 0.806 1.012) 1.606 3.320 ( 0.951 0.806 1.012) 1.606 3.381 ( -1.480 2.720 0.455) 3.130 3.381 ( 1.480 2.720 0.455) 3.130 3.449 ( -1.152 0.175 -0.559) 1.292 3.449 ( 1.152 0.175 -0.559) 1.292 3.519 ( -0.750 -0.282 -0.072) 0.805 3.519 ( 0.750 -0.282 -0.072) 0.805 3.539 ( -0.863 -2.826 0.354) 2.976 3.539 ( 0.863 -2.826 0.354) 2.976 3.598 ( -0.159 -0.874 1.742) 1.955 3.598 ( 0.159 -0.874 1.742) 1.955 3.637 ( -0.675 -0.663 0.890) 1.299 3.637 ( 0.675 -0.663 0.890) 1.299 3.723 ( -2.128 -0.697 -3.068) 3.798 3.723 ( 2.128 -0.697 -3.068) 3.798 3.776 ( -1.406 0.828 0.674) 1.766 3.776 ( 1.406 0.828 0.674) 1.766 3.805 ( -1.137 0.246 -0.681) 1.348 3.805 ( 1.137 0.246 -0.681) 1.348 3.998 ( -2.610 -2.826 0.501) 3.879 3.998 ( 2.610 -2.826 0.501) 3.879 4.033 ( -3.452 -1.622 -3.131) 4.935 4.033 ( 3.452 -1.622 -3.131) 4.935 4.102 ( -1.494 0.390 0.505) 1.624 4.102 ( 1.494 0.390 0.505) 1.624 4.247 ( -0.537 -3.373 -0.646) 3.476 4.247 ( 0.537 -3.373 -0.646) 3.476 4.359 ( -1.509 -1.870 3.849) 4.538 4.359 ( 1.509 -1.870 3.849) 4.538 4.454 ( -2.952 -2.385 -1.583) 4.112 4.454 ( 2.952 -2.385 -1.583) 4.112 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 0.000 6.984 3.635) 7.874 1.249 ( 0.000 7.347 0.311) 7.354 1.290 ( 0.000 7.863 -0.061) 7.864 1.313 ( 0.000 7.090 -2.994) 7.696 1.329 ( 0.000 1.799 3.052) 3.543 1.362 ( 0.000 2.324 1.228) 2.629 1.384 ( 0.000 1.980 3.561) 4.075 1.430 ( 0.000 2.852 -2.715) 3.938 1.433 ( 0.000 3.857 -0.333) 3.871 1.460 ( 0.000 7.287 -2.149) 7.598 1.492 ( 0.000 3.652 0.769) 3.732 1.552 ( 0.000 0.787 -1.220) 1.452 1.574 ( 0.000 2.796 -0.950) 2.953 1.586 ( 0.000 1.326 0.159) 1.335 1.641 ( 0.000 7.032 0.811) 7.079 1.678 ( 0.000 4.157 -0.751) 4.224 1.687 ( 0.000 -5.455 -0.883) 5.526 1.716 ( 0.000 -4.085 -2.413) 4.744 1.767 ( 0.000 3.953 0.522) 3.987 1.781 ( 0.000 4.578 -0.821) 4.651 1.833 ( 0.000 2.602 4.392) 5.104 1.861 ( 0.000 -3.727 -0.712) 3.795 1.902 ( 0.000 -0.935 -2.304) 2.486 1.949 ( 0.000 3.366 -4.365) 5.512 1.990 ( 0.000 0.677 0.039) 0.678 2.001 ( 0.000 0.121 0.932) 0.940 2.098 ( 0.000 -3.285 -0.636) 3.346 2.120 ( 0.000 -5.089 -0.462) 5.110 2.213 ( 0.000 -1.216 4.483) 4.645 2.279 ( 0.000 -2.610 -0.192) 2.617 2.419 ( 0.000 1.672 2.148) 2.722 2.446 ( 0.000 -5.480 -0.278) 5.487 2.453 ( 0.000 -7.239 5.818) 9.287 2.512 ( 0.000 -3.107 -0.111) 3.109 2.545 ( 0.000 -6.146 -3.165) 6.913 2.546 ( 0.000 -2.704 -1.866) 3.286 2.591 ( 0.000 -2.532 0.810) 2.658 2.599 ( 0.000 -1.745 0.140) 1.751 2.661 ( 0.000 -1.434 -0.430) 1.497 2.695 ( 0.000 0.830 -2.818) 2.938 2.808 ( 0.000 7.771 1.893) 7.998 2.858 ( 0.000 12.370 -3.008) 12.730 2.913 ( 0.000 5.992 -1.094) 6.091 2.920 ( 0.000 7.321 -0.720) 7.356 3.031 ( 0.000 0.994 1.680) 1.952 3.051 ( 0.000 -0.874 -0.628) 1.076 3.154 ( 0.000 4.733 0.364) 4.747 3.168 ( 0.000 4.257 -1.097) 4.396 3.217 ( 0.000 -1.677 1.175) 2.048 3.237 ( 0.000 -0.335 -0.892) 0.953 3.292 ( 0.000 1.267 0.889) 1.548 3.302 ( 0.000 3.938 0.363) 3.955 3.372 ( 0.000 5.839 2.404) 6.315 3.384 ( 0.000 -0.605 2.104) 2.190 3.423 ( 0.000 2.624 0.471) 2.666 3.428 ( 0.000 0.201 2.786) 2.793 3.454 ( 0.000 0.143 0.384) 0.410 3.458 ( 0.000 1.491 -1.178) 1.901 3.494 ( 0.000 1.515 1.182) 1.922 3.506 ( 0.000 -1.702 -0.357) 1.739 3.542 ( 0.000 -0.476 0.761) 0.898 3.548 ( 0.000 0.191 0.409) 0.452 3.556 ( 0.000 1.296 -0.931) 1.596 3.580 ( 0.000 1.471 -1.366) 2.008 3.611 ( 0.000 0.164 -0.631) 0.652 3.615 ( 0.000 -1.915 -2.493) 3.143 3.662 ( 0.000 -0.544 -0.560) 0.781 3.685 ( 0.000 1.162 -1.509) 1.905 3.763 ( 0.000 -1.545 4.209) 4.483 3.779 ( 0.000 -2.334 0.556) 2.399 3.800 ( 0.000 -2.517 -0.834) 2.651 3.861 ( 0.000 -0.463 -4.591) 4.615 3.898 ( 0.000 -3.377 0.749) 3.459 3.929 ( 0.000 -3.389 1.452) 3.687 3.934 ( 0.000 -1.743 -2.221) 2.823 3.957 ( 0.000 -4.343 -1.013) 4.460 4.067 ( 0.000 -2.595 0.663) 2.678 4.103 ( 0.000 -1.960 -2.927) 3.523 4.180 ( 0.000 -3.439 3.257) 4.737 4.235 ( 0.000 -3.608 -1.378) 3.862 4.326 ( 0.000 0.503 1.455) 1.539 4.350 ( 0.000 0.005 -0.503) 0.503 4.393 ( 0.000 -1.473 3.109) 3.441 4.450 ( 0.000 -3.733 -1.856) 4.169 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.25 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -0.939 6.661 1.898) 6.989 1.231 ( -2.745 7.400 -1.656) 8.065 1.273 ( -1.618 3.994 1.666) 4.620 1.294 ( 0.467 6.921 1.134) 7.029 1.316 ( -2.012 2.596 -1.506) 3.613 1.334 ( -2.186 5.213 -1.555) 5.863 1.383 ( 0.471 1.826 3.934) 4.362 1.415 ( 1.446 5.217 0.730) 5.462 1.455 ( -0.425 4.739 1.987) 5.157 1.484 ( 0.827 4.030 0.168) 4.118 1.509 ( -0.948 3.247 -0.768) 3.469 1.533 ( -1.947 0.628 -1.797) 2.723 1.572 ( 1.633 3.423 0.635) 3.846 1.590 ( 1.476 1.168 2.970) 3.517 1.633 ( -0.410 5.189 -1.028) 5.306 1.660 ( 0.518 1.206 0.508) 1.407 1.690 ( 0.079 0.721 -0.870) 1.133 1.721 ( -0.591 4.022 -2.117) 4.583 1.760 ( -0.711 3.309 -1.141) 3.572 1.801 ( 1.486 0.866 -1.772) 2.470 1.817 ( -1.479 2.735 -1.877) 3.632 1.845 ( -1.615 -2.685 0.084) 3.134 1.888 ( -1.403 -3.024 -1.173) 3.534 1.925 ( -1.466 -0.835 -4.503) 4.809 2.039 ( 3.519 2.948 1.606) 4.864 2.051 ( 3.344 1.584 -0.533) 3.739 2.123 ( 3.903 -2.656 0.247) 4.727 2.161 ( 3.145 -4.073 -1.702) 5.420 2.225 ( 0.912 -3.216 3.486) 4.830 2.255 ( -1.741 -3.966 1.173) 4.487 2.379 ( -2.772 -8.042 4.613) 9.676 2.433 ( -4.376 -9.200 3.055) 10.636 2.482 ( 3.626 1.179 -0.122) 3.814 2.500 ( 0.899 -0.935 1.283) 1.825 2.564 ( 0.344 -0.309 -2.212) 2.260 2.571 ( 1.772 -1.463 -1.608) 2.804 2.605 ( 1.138 -1.998 0.599) 2.376 2.628 ( 2.228 -1.502 -1.698) 3.179 2.657 ( 0.709 -1.630 1.524) 2.341 2.705 ( 0.254 -2.801 -1.721) 3.297 2.822 ( 0.990 8.382 0.342) 8.447 2.852 ( -0.867 8.603 -1.933) 8.860 2.901 ( -1.104 8.360 -0.738) 8.464 2.906 ( -0.361 8.509 -1.621) 8.669 3.040 ( 0.937 1.121 1.032) 1.789 3.061 ( 0.903 -0.602 -1.081) 1.532 3.138 ( -1.875 2.129 0.550) 2.890 3.150 ( -1.879 2.397 -0.518) 3.089 3.201 ( -2.015 0.154 2.296) 3.059 3.246 ( -1.922 2.233 0.867) 3.071 3.250 ( 0.710 -0.506 -1.303) 1.568 3.270 ( -3.069 2.342 -2.197) 4.442 3.347 ( -0.026 3.313 2.558) 4.186 3.390 ( -1.051 3.534 -0.010) 3.687 3.432 ( 0.318 1.758 2.658) 3.203 3.440 ( 0.162 1.783 1.891) 2.604 3.457 ( 0.619 0.293 1.017) 1.226 3.467 ( 0.625 -0.716 0.251) 0.983 3.492 ( -0.092 0.120 0.505) 0.527 3.496 ( -0.129 -0.073 -0.197) 0.246 3.529 ( -0.755 1.211 0.372) 1.475 3.546 ( -0.578 0.111 0.225) 0.630 3.568 ( 0.648 0.101 -1.304) 1.460 3.585 ( 0.245 0.253 -0.842) 0.913 3.622 ( 1.160 0.222 0.137) 1.189 3.642 ( 2.291 -1.813 -2.340) 3.744 3.652 ( -0.686 0.057 0.393) 0.793 3.693 ( 0.224 -0.874 -2.777) 2.920 3.762 ( 0.196 -0.887 2.820) 2.963 3.776 ( 0.010 -1.789 1.476) 2.319 3.798 ( -0.399 -2.178 -0.543) 2.280 3.820 ( -2.458 -1.332 -1.838) 3.346 3.914 ( 0.773 -2.220 0.421) 2.388 3.939 ( 0.726 -3.952 -1.278) 4.217 3.958 ( 0.454 -3.134 -1.025) 3.329 3.973 ( 2.217 -3.824 -2.287) 4.977 4.073 ( 0.938 -1.879 0.884) 2.279 4.099 ( -0.083 -1.260 -1.953) 2.326 4.172 ( -0.718 -3.244 2.628) 4.236 4.214 ( -2.024 -3.471 -0.947) 4.128 4.332 ( 0.610 0.441 2.019) 2.155 4.362 ( 0.453 -0.268 0.265) 0.590 4.388 ( 0.161 -1.172 1.800) 2.154 4.441 ( -1.021 -3.128 -1.971) 3.835 ======================= Grid point 77 (33/36) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -1.509 6.141 -0.285) 6.330 1.184 ( 1.509 6.141 -0.285) 6.330 1.268 ( -1.314 4.414 -1.173) 4.752 1.268 ( 1.314 4.414 -1.173) 4.752 1.314 ( -1.175 5.816 1.330) 6.080 1.314 ( 1.175 5.816 1.330) 6.080 1.411 ( -2.251 2.584 3.366) 4.803 1.411 ( 2.251 2.584 3.366) 4.803 1.459 ( -2.118 4.629 -0.226) 5.096 1.459 ( 2.118 4.629 -0.226) 5.096 1.507 ( -1.022 2.086 0.206) 2.332 1.507 ( 1.022 2.086 0.206) 2.332 1.615 ( -1.519 1.907 1.872) 3.074 1.615 ( 1.519 1.907 1.872) 3.074 1.642 ( -2.857 4.353 1.432) 5.400 1.642 ( 2.857 4.353 1.432) 5.400 1.699 ( -1.199 5.528 -0.933) 5.733 1.699 ( 1.199 5.528 -0.933) 5.733 1.773 ( -2.074 3.065 -1.789) 4.111 1.773 ( 2.074 3.065 -1.789) 4.111 1.839 ( -1.073 -2.526 -5.442) 6.095 1.839 ( 1.073 -2.526 -5.442) 6.095 1.874 ( -2.653 -2.999 -3.003) 5.005 1.874 ( 2.653 -2.999 -3.003) 5.005 2.096 ( -0.343 2.259 1.540) 2.756 2.096 ( 0.343 2.259 1.540) 2.756 2.166 ( -0.986 0.745 -0.097) 1.240 2.166 ( 0.986 0.745 -0.097) 1.240 2.257 ( -0.864 -8.301 1.729) 8.523 2.257 ( 0.864 -8.301 1.729) 8.523 2.354 ( -2.150 -8.790 3.947) 9.873 2.354 ( 2.150 -8.790 3.947) 9.873 2.516 ( -1.850 0.591 0.944) 2.160 2.516 ( 1.850 0.591 0.944) 2.160 2.573 ( -1.526 0.382 -2.007) 2.550 2.573 ( 1.526 0.382 -2.007) 2.550 2.641 ( -1.398 -1.022 0.356) 1.768 2.641 ( 1.398 -1.022 0.356) 1.768 2.687 ( -2.281 -2.773 -0.265) 3.600 2.687 ( 2.281 -2.773 -0.265) 3.600 2.834 ( -0.696 4.870 -0.643) 4.961 2.834 ( 0.696 4.870 -0.643) 4.961 2.900 ( -0.607 12.588 -1.377) 12.677 2.900 ( 0.607 12.588 -1.377) 12.677 3.073 ( -2.459 0.325 0.940) 2.653 3.073 ( 2.459 0.325 0.940) 2.653 3.102 ( -2.278 -0.504 -1.197) 2.622 3.102 ( 2.278 -0.504 -1.197) 2.622 3.200 ( -2.063 2.608 0.707) 3.400 3.200 ( 2.063 2.608 0.707) 3.400 3.254 ( -0.307 -0.580 -1.186) 1.356 3.254 ( 0.307 -0.580 -1.186) 1.356 3.367 ( -1.554 3.696 0.514) 4.042 3.367 ( 1.554 3.696 0.514) 4.042 3.434 ( -0.690 2.280 2.883) 3.740 3.434 ( 0.690 2.280 2.883) 3.740 3.463 ( -0.086 0.536 -0.027) 0.543 3.463 ( 0.086 0.536 -0.027) 0.543 3.500 ( -0.877 -0.894 0.727) 1.448 3.500 ( 0.877 -0.894 0.727) 1.448 3.530 ( -0.901 0.671 0.096) 1.128 3.530 ( 0.901 0.671 0.096) 1.128 3.581 ( -0.554 -0.351 -0.936) 1.143 3.581 ( 0.554 -0.351 -0.936) 1.143 3.640 ( -0.724 0.433 0.645) 1.062 3.640 ( 0.724 0.433 0.645) 1.062 3.681 ( -1.569 -2.229 -2.361) 3.606 3.681 ( 1.569 -2.229 -2.361) 3.606 3.777 ( -1.174 -0.454 0.380) 1.315 3.777 ( 1.174 -0.454 0.380) 1.315 3.789 ( -0.767 -1.895 0.511) 2.107 3.789 ( 0.767 -1.895 0.511) 2.107 3.932 ( -1.055 -3.333 0.566) 3.541 3.932 ( 1.055 -3.333 0.566) 3.541 3.979 ( -1.184 -3.579 -3.310) 5.017 3.979 ( 1.184 -3.579 -3.310) 5.017 4.098 ( -0.819 -1.022 0.299) 1.344 4.098 ( 0.819 -1.022 0.299) 1.344 4.174 ( -1.596 -3.298 0.541) 3.703 4.174 ( 1.596 -3.298 0.541) 3.703 4.349 ( -1.132 0.131 2.565) 2.807 4.349 ( 1.132 0.131 2.565) 2.807 4.413 ( -1.833 -1.863 -1.554) 3.040 4.413 ( 1.833 -1.863 -1.554) 3.040 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 0.000 2.996 2.811) 4.108 1.350 ( 0.000 -1.392 -2.015) 2.449 1.359 ( 0.000 0.614 1.389) 1.519 1.373 ( 0.000 -0.613 0.093) 0.620 1.396 ( 0.000 5.887 1.142) 5.997 1.404 ( 0.000 3.457 3.463) 4.893 1.418 ( 0.000 3.973 0.115) 3.975 1.481 ( 0.000 1.154 -1.259) 1.708 1.505 ( 0.000 1.308 -1.411) 1.924 1.525 ( 0.000 -2.882 -3.380) 4.442 1.543 ( 0.000 -0.678 2.288) 2.387 1.577 ( 0.000 1.066 1.309) 1.689 1.590 ( 0.000 -0.137 -0.141) 0.197 1.609 ( 0.000 1.152 -4.746) 4.884 1.618 ( 0.000 1.228 -0.185) 1.242 1.628 ( 0.000 -2.834 -0.062) 2.835 1.680 ( 0.000 -3.617 -2.451) 4.370 1.696 ( 0.000 -2.055 -2.594) 3.309 1.834 ( 0.000 1.843 2.783) 3.338 1.834 ( 0.000 1.125 1.407) 1.801 1.876 ( 0.000 4.088 1.071) 4.226 1.886 ( 0.000 4.423 -0.579) 4.461 2.016 ( 0.000 7.094 1.114) 7.181 2.018 ( 0.000 7.290 0.300) 7.296 2.065 ( 0.000 4.779 -0.383) 4.794 2.071 ( 0.000 5.297 -0.079) 5.297 2.114 ( 0.000 4.066 1.622) 4.377 2.142 ( 0.000 2.662 -0.576) 2.724 2.228 ( 0.000 -4.886 2.367) 5.429 2.247 ( 0.000 -8.783 0.753) 8.816 2.257 ( 0.000 -2.243 2.250) 3.177 2.286 ( 0.000 -1.825 0.055) 1.826 2.329 ( 0.000 -7.993 -3.776) 8.840 2.338 ( 0.000 -6.958 -2.961) 7.562 2.448 ( 0.000 -4.410 0.676) 4.461 2.455 ( 0.000 -4.060 -0.036) 4.060 2.494 ( 0.000 -2.842 0.654) 2.917 2.523 ( 0.000 -4.588 -0.844) 4.665 2.634 ( 0.000 -2.235 -0.578) 2.309 2.639 ( 0.000 -3.307 -1.327) 3.563 2.984 ( 0.000 7.800 3.501) 8.549 3.040 ( 0.000 0.069 -0.138) 0.154 3.050 ( 0.000 1.071 0.525) 1.193 3.068 ( 0.000 7.127 -1.194) 7.227 3.122 ( 0.000 2.049 1.893) 2.789 3.124 ( 0.000 10.586 1.410) 10.680 3.157 ( 0.000 3.189 -1.140) 3.387 3.172 ( 0.000 -1.355 -0.860) 1.605 3.299 ( 0.000 3.189 -1.998) 3.763 3.306 ( 0.000 2.917 0.086) 2.919 3.308 ( 0.000 4.976 -0.670) 5.021 3.316 ( 0.000 -2.582 -1.536) 3.004 3.344 ( 0.000 -2.429 0.122) 2.432 3.385 ( 0.000 -4.774 -1.653) 5.052 3.426 ( 0.000 -1.586 1.944) 2.509 3.453 ( 0.000 -2.601 1.209) 2.868 3.477 ( 0.000 -0.234 -0.817) 0.850 3.481 ( 0.000 -1.496 -0.128) 1.502 3.485 ( 0.000 2.590 0.518) 2.641 3.500 ( 0.000 1.393 -0.442) 1.461 3.556 ( 0.000 1.654 1.337) 2.127 3.573 ( 0.000 0.211 -0.932) 0.956 3.587 ( 0.000 3.301 2.240) 3.989 3.604 ( 0.000 -0.095 0.836) 0.841 3.605 ( 0.000 0.149 0.315) 0.348 3.629 ( 0.000 2.179 0.779) 2.314 3.643 ( 0.000 -1.497 0.993) 1.796 3.686 ( 0.000 -1.111 -2.022) 2.307 3.750 ( 0.000 0.402 2.462) 2.494 3.762 ( 0.000 1.261 -1.103) 1.675 3.779 ( 0.000 2.323 -0.163) 2.329 3.820 ( 0.000 -3.677 -2.241) 4.306 3.820 ( 0.000 -3.391 -0.564) 3.437 3.854 ( 0.000 -4.079 -2.977) 5.050 3.878 ( 0.000 -1.504 0.967) 1.788 3.889 ( 0.000 -2.704 -0.085) 2.705 4.036 ( 0.000 -0.055 0.815) 0.817 4.059 ( 0.000 -1.913 -1.521) 2.444 4.130 ( 0.000 -0.865 2.160) 2.327 4.157 ( 0.000 -3.165 -0.006) 3.165 4.333 ( 0.000 0.295 0.290) 0.414 4.342 ( 0.000 -0.547 -0.481) 0.729 4.378 ( 0.000 -0.058 0.774) 0.776 4.394 ( 0.000 -1.659 -0.518) 1.738 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.25 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -0.268 4.337 2.498) 5.013 1.318 ( -2.204 1.336 0.884) 2.725 1.344 ( -0.990 0.886 3.262) 3.522 1.362 ( -0.987 3.819 -0.532) 3.980 1.388 ( -1.055 2.083 -1.010) 2.544 1.399 ( -0.703 2.113 2.349) 3.237 1.419 ( 0.284 0.211 -0.838) 0.909 1.456 ( -2.056 -0.985 0.166) 2.285 1.507 ( -0.614 1.164 -0.234) 1.337 1.524 ( 0.601 -1.186 -2.136) 2.517 1.530 ( -0.845 0.105 -2.468) 2.610 1.570 ( -0.255 -0.337 -1.607) 1.662 1.607 ( 1.530 2.094 1.696) 3.098 1.623 ( 1.247 2.226 -0.470) 2.594 1.640 ( 0.859 -0.257 -1.625) 1.856 1.650 ( 3.665 0.187 -2.571) 4.481 1.688 ( 0.528 -2.697 -0.615) 2.817 1.711 ( 1.527 -3.336 -2.895) 4.674 1.846 ( -0.198 3.140 2.461) 3.994 1.861 ( 0.890 3.325 2.248) 4.111 1.872 ( -1.867 2.389 0.318) 3.049 1.891 ( 1.494 0.706 0.107) 1.656 1.935 ( -3.478 8.598 -0.515) 9.289 1.962 ( -2.104 5.485 -1.605) 6.090 2.076 ( -2.011 2.290 1.586) 3.436 2.096 ( 0.135 -3.713 4.165) 5.581 2.112 ( -2.502 -0.034 0.178) 2.508 2.166 ( 2.581 -0.876 -0.593) 2.789 2.196 ( -1.068 -3.154 1.455) 3.633 2.210 ( 0.725 -0.726 -0.488) 1.136 2.257 ( 0.404 2.527 1.523) 2.978 2.279 ( -0.959 0.640 0.190) 1.168 2.404 ( 5.068 -5.067 -0.724) 7.204 2.431 ( 6.417 -5.457 -2.253) 8.720 2.490 ( 3.794 -4.412 -0.461) 5.837 2.494 ( 3.250 -4.136 -0.631) 5.298 2.512 ( 2.039 -3.242 -0.132) 3.832 2.536 ( 1.099 -4.760 -1.725) 5.181 2.603 ( -2.466 -2.437 0.455) 3.497 2.622 ( -1.934 -4.050 -1.487) 4.728 2.973 ( -1.738 5.567 2.599) 6.385 2.998 ( -3.466 4.957 1.793) 6.309 3.035 ( -0.427 -0.862 1.258) 1.584 3.080 ( -1.348 3.265 -0.310) 3.546 3.103 ( -0.194 1.405 0.617) 1.546 3.115 ( -1.060 5.374 -2.344) 5.958 3.154 ( 0.922 6.146 0.683) 6.252 3.168 ( -1.259 1.131 -0.740) 1.847 3.259 ( -2.391 0.973 1.177) 2.837 3.294 ( -0.331 2.348 -2.419) 3.387 3.294 ( -2.041 4.945 -0.013) 5.350 3.315 ( -0.696 1.632 -2.117) 2.762 3.365 ( 1.945 -1.639 0.557) 2.604 3.399 ( 1.199 -2.781 -1.214) 3.263 3.426 ( 0.030 -3.335 0.150) 3.338 3.447 ( -0.275 -3.491 -0.889) 3.613 3.470 ( -0.187 1.816 1.558) 2.400 3.487 ( -0.126 1.548 0.604) 1.667 3.492 ( 0.662 0.721 0.329) 1.033 3.501 ( -0.647 1.305 -0.131) 1.463 3.555 ( -0.222 1.188 1.438) 1.878 3.566 ( -0.597 0.824 -0.298) 1.060 3.582 ( -0.628 2.072 0.913) 2.350 3.595 ( -0.536 0.407 0.490) 0.833 3.620 ( 0.879 -0.913 0.748) 1.472 3.623 ( 0.146 0.535 1.100) 1.232 3.646 ( 0.320 -1.208 0.889) 1.534 3.675 ( -1.051 -1.778 -1.534) 2.572 3.749 ( 0.045 1.400 0.171) 1.411 3.762 ( 0.199 0.338 -0.464) 0.608 3.782 ( -1.367 -0.036 0.199) 1.382 3.794 ( 0.210 0.870 -1.036) 1.369 3.840 ( 0.407 -4.618 -0.271) 4.644 3.860 ( 1.519 -3.192 -1.261) 3.753 3.883 ( -0.237 -2.588 0.532) 2.652 3.902 ( 0.678 -3.397 -1.731) 3.872 4.054 ( 1.841 0.265 0.588) 1.951 4.070 ( 1.102 -1.161 -1.133) 1.961 4.123 ( -0.691 -1.070 1.626) 2.066 4.143 ( -1.406 -2.793 0.041) 3.127 4.340 ( 0.733 0.476 0.533) 1.023 4.353 ( 0.966 -0.612 -0.578) 1.281 4.373 ( -0.475 -0.056 0.867) 0.990 4.390 ( -0.428 -1.671 -0.598) 1.826 ======================= Grid point 82 (36/36) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -0.109 4.446 2.032) 4.890 1.293 ( 0.109 4.446 2.032) 4.890 1.355 ( -1.327 1.555 1.484) 2.526 1.355 ( 1.327 1.555 1.484) 2.526 1.369 ( -1.242 1.511 0.442) 2.005 1.369 ( 1.242 1.511 0.442) 2.005 1.431 ( -0.746 -1.101 0.356) 1.377 1.431 ( 0.746 -1.101 0.356) 1.377 1.511 ( -0.749 1.848 -1.748) 2.652 1.511 ( 0.749 1.848 -1.748) 2.652 1.551 ( -1.629 -0.892 -3.533) 3.992 1.551 ( 1.629 -0.892 -3.533) 3.992 1.622 ( -0.428 2.545 1.196) 2.844 1.622 ( 0.428 2.545 1.196) 2.844 1.673 ( -0.818 -2.300 -2.409) 3.430 1.673 ( 0.818 -2.300 -2.409) 3.430 1.752 ( -3.636 2.660 0.046) 4.505 1.752 ( 3.636 2.660 0.046) 4.505 1.787 ( -3.312 -1.386 -1.211) 3.788 1.787 ( 3.312 -1.386 -1.211) 3.788 1.896 ( -1.072 4.885 2.047) 5.404 1.896 ( 1.072 4.885 2.047) 5.404 1.942 ( -1.459 6.436 -1.458) 6.759 1.942 ( 1.459 6.436 -1.458) 6.759 2.061 ( -1.406 -3.661 3.019) 4.949 2.061 ( 1.406 -3.661 3.019) 4.949 2.124 ( -2.862 -7.888 2.215) 8.679 2.124 ( 2.862 -7.888 2.215) 8.679 2.243 ( -1.866 3.638 -0.135) 4.091 2.243 ( 1.866 3.638 -0.135) 4.091 2.250 ( -1.742 2.793 0.305) 3.305 2.250 ( 1.742 2.793 0.305) 3.305 2.486 ( -3.319 -1.375 -0.413) 3.616 2.486 ( 3.319 -1.375 -0.413) 3.616 2.519 ( -1.789 -3.450 -2.737) 4.753 2.519 ( 1.789 -3.450 -2.737) 4.753 2.564 ( -1.979 -4.253 0.087) 4.692 2.564 ( 1.979 -4.253 0.087) 4.692 2.577 ( -2.577 -5.645 -0.908) 6.271 2.577 ( 2.577 -5.645 -0.908) 6.271 2.951 ( -0.738 5.137 2.244) 5.654 2.951 ( 0.738 5.137 2.244) 5.654 3.036 ( -1.588 -3.118 1.418) 3.775 3.036 ( 1.588 -3.118 1.418) 3.775 3.119 ( -1.492 5.791 -1.215) 6.103 3.119 ( 1.492 5.791 -1.215) 6.103 3.150 ( -0.618 2.913 -1.079) 3.168 3.150 ( 0.618 2.913 -1.079) 3.168 3.252 ( -1.597 4.459 1.274) 4.904 3.252 ( 1.597 4.459 1.274) 4.904 3.298 ( -0.785 2.137 -2.420) 3.322 3.298 ( 0.785 2.137 -2.420) 3.322 3.403 ( -1.480 -0.920 0.606) 1.845 3.403 ( 1.480 -0.920 0.606) 1.845 3.439 ( -1.037 -3.819 -0.948) 4.070 3.439 ( 1.037 -3.819 -0.948) 4.070 3.479 ( -0.961 1.218 0.802) 1.747 3.479 ( 0.961 1.218 0.802) 1.747 3.486 ( -0.534 1.261 0.152) 1.378 3.486 ( 0.534 1.261 0.152) 1.378 3.556 ( -0.729 1.976 0.702) 2.220 3.556 ( 0.729 1.976 0.702) 2.220 3.583 ( -0.681 0.450 0.212) 0.843 3.583 ( 0.681 0.450 0.212) 0.843 3.630 ( -0.083 -0.961 1.035) 1.415 3.630 ( 0.083 -0.961 1.035) 1.415 3.655 ( -0.887 -1.561 0.156) 1.802 3.655 ( 0.887 -1.561 0.156) 1.802 3.755 ( -0.703 0.444 0.379) 0.914 3.755 ( 0.703 0.444 0.379) 0.914 3.783 ( -1.126 0.325 -1.685) 2.052 3.783 ( 1.126 0.325 -1.685) 2.052 3.860 ( -1.334 -2.374 1.181) 2.968 3.860 ( 1.334 -2.374 1.181) 2.968 3.896 ( -1.181 -4.062 -1.874) 4.626 3.896 ( 1.181 -4.062 -1.874) 4.626 4.086 ( -0.406 0.353 -0.219) 0.581 4.086 ( 0.406 0.353 -0.219) 0.581 4.115 ( -0.725 -2.300 0.592) 2.484 4.115 ( 0.725 -2.300 0.592) 2.484 4.355 ( -0.793 0.616 0.626) 1.183 4.355 ( 0.793 0.616 0.626) 1.183 4.377 ( -0.919 -1.489 -0.449) 1.806 4.377 ( 0.919 -1.489 -0.449) 1.806 =================== 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 3/11088 10.0 183.383 248.569 181.226 0.000 0.000 0.000 3/11088 20.0 27.094 60.071 35.379 0.000 0.000 0.000 3/11088 30.0 10.606 26.394 14.032 0.000 0.000 0.000 3/11088 40.0 6.182 15.987 8.010 0.000 0.000 0.000 3/11088 50.0 4.342 11.435 5.506 0.000 0.000 0.000 3/11088 60.0 3.366 8.958 4.194 0.000 0.000 0.000 3/11088 70.0 2.764 7.405 3.399 0.000 0.000 0.000 3/11088 80.0 2.354 6.337 2.866 0.000 0.000 0.000 3/11088 90.0 2.056 5.552 2.484 0.000 0.000 0.000 3/11088 100.0 1.829 4.950 2.196 0.000 0.000 0.000 3/11088 110.0 1.648 4.470 1.970 0.000 0.000 0.000 3/11088 120.0 1.502 4.079 1.789 0.000 0.000 0.000 3/11088 130.0 1.380 3.753 1.639 0.000 0.000 0.000 3/11088 140.0 1.277 3.476 1.513 0.000 0.000 0.000 3/11088 150.0 1.189 3.239 1.405 0.000 0.000 0.000 3/11088 160.0 1.113 3.032 1.312 0.000 0.000 0.000 3/11088 170.0 1.045 2.851 1.231 0.000 0.000 0.000 3/11088 180.0 0.986 2.691 1.160 0.000 0.000 0.000 3/11088 190.0 0.933 2.548 1.097 0.000 0.000 0.000 3/11088 200.0 0.886 2.419 1.040 0.000 0.000 0.000 3/11088 210.0 0.843 2.304 0.989 0.000 0.000 0.000 3/11088 220.0 0.805 2.198 0.943 0.000 0.000 0.000 3/11088 230.0 0.769 2.103 0.901 0.000 0.000 0.000 3/11088 240.0 0.737 2.015 0.863 0.000 0.000 0.000 3/11088 250.0 0.707 1.934 0.827 0.000 0.000 0.000 3/11088 260.0 0.680 1.860 0.795 0.000 0.000 0.000 3/11088 270.0 0.655 1.791 0.765 0.000 0.000 0.000 3/11088 280.0 0.631 1.727 0.737 0.000 0.000 0.000 3/11088 290.0 0.609 1.667 0.712 0.000 0.000 0.000 3/11088 300.0 0.589 1.612 0.688 0.000 0.000 0.000 3/11088 310.0 0.570 1.560 0.665 0.000 0.000 0.000 3/11088 320.0 0.552 1.511 0.644 0.000 0.000 0.000 3/11088 330.0 0.535 1.466 0.625 0.000 0.000 0.000 3/11088 340.0 0.520 1.423 0.606 0.000 0.000 0.000 3/11088 350.0 0.505 1.382 0.589 0.000 0.000 0.000 3/11088 360.0 0.491 1.344 0.572 0.000 0.000 0.000 3/11088 370.0 0.477 1.308 0.557 0.000 0.000 0.000 3/11088 380.0 0.465 1.273 0.542 0.000 0.000 0.000 3/11088 390.0 0.453 1.241 0.528 0.000 0.000 0.000 3/11088 400.0 0.442 1.210 0.515 0.000 0.000 0.000 3/11088 410.0 0.431 1.180 0.502 0.000 0.000 0.000 3/11088 420.0 0.421 1.152 0.490 0.000 0.000 0.000 3/11088 430.0 0.411 1.126 0.479 0.000 0.000 0.000 3/11088 440.0 0.402 1.100 0.468 0.000 0.000 0.000 3/11088 450.0 0.393 1.076 0.457 0.000 0.000 0.000 3/11088 460.0 0.384 1.053 0.447 0.000 0.000 0.000 3/11088 470.0 0.376 1.030 0.438 0.000 0.000 0.000 3/11088 480.0 0.368 1.009 0.429 0.000 0.000 0.000 3/11088 490.0 0.361 0.988 0.420 0.000 0.000 0.000 3/11088 500.0 0.353 0.969 0.411 0.000 0.000 0.000 3/11088 510.0 0.347 0.950 0.403 0.000 0.000 0.000 3/11088 520.0 0.340 0.932 0.396 0.000 0.000 0.000 3/11088 530.0 0.334 0.914 0.388 0.000 0.000 0.000 3/11088 540.0 0.327 0.897 0.381 0.000 0.000 0.000 3/11088 550.0 0.321 0.881 0.374 0.000 0.000 0.000 3/11088 560.0 0.316 0.865 0.367 0.000 0.000 0.000 3/11088 570.0 0.310 0.850 0.361 0.000 0.000 0.000 3/11088 580.0 0.305 0.835 0.355 0.000 0.000 0.000 3/11088 590.0 0.300 0.821 0.349 0.000 0.000 0.000 3/11088 600.0 0.295 0.808 0.343 0.000 0.000 0.000 3/11088 610.0 0.290 0.795 0.337 0.000 0.000 0.000 3/11088 620.0 0.285 0.782 0.332 0.000 0.000 0.000 3/11088 630.0 0.281 0.769 0.326 0.000 0.000 0.000 3/11088 640.0 0.276 0.757 0.321 0.000 0.000 0.000 3/11088 650.0 0.272 0.746 0.316 0.000 0.000 0.000 3/11088 660.0 0.268 0.735 0.312 0.000 0.000 0.000 3/11088 670.0 0.264 0.724 0.307 0.000 0.000 0.000 3/11088 680.0 0.260 0.713 0.302 0.000 0.000 0.000 3/11088 690.0 0.256 0.703 0.298 0.000 0.000 0.000 3/11088 700.0 0.253 0.693 0.294 0.000 0.000 0.000 3/11088 710.0 0.249 0.683 0.290 0.000 0.000 0.000 3/11088 720.0 0.246 0.674 0.286 0.000 0.000 0.000 3/11088 730.0 0.242 0.664 0.282 0.000 0.000 0.000 3/11088 740.0 0.239 0.655 0.278 0.000 0.000 0.000 3/11088 750.0 0.236 0.647 0.274 0.000 0.000 0.000 3/11088 760.0 0.233 0.638 0.271 0.000 0.000 0.000 3/11088 770.0 0.230 0.630 0.267 0.000 0.000 0.000 3/11088 780.0 0.227 0.622 0.264 0.000 0.000 0.000 3/11088 790.0 0.224 0.614 0.260 0.000 0.000 0.000 3/11088 800.0 0.221 0.606 0.257 0.000 0.000 0.000 3/11088 810.0 0.218 0.599 0.254 0.000 0.000 0.000 3/11088 820.0 0.216 0.592 0.251 0.000 0.000 0.000 3/11088 830.0 0.213 0.585 0.248 0.000 0.000 0.000 3/11088 840.0 0.211 0.578 0.245 0.000 0.000 0.000 3/11088 850.0 0.208 0.571 0.242 0.000 0.000 0.000 3/11088 860.0 0.206 0.564 0.239 0.000 0.000 0.000 3/11088 870.0 0.203 0.558 0.236 0.000 0.000 0.000 3/11088 880.0 0.201 0.551 0.234 0.000 0.000 0.000 3/11088 890.0 0.199 0.545 0.231 0.000 0.000 0.000 3/11088 900.0 0.197 0.539 0.228 0.000 0.000 0.000 3/11088 910.0 0.194 0.533 0.226 0.000 0.000 0.000 3/11088 920.0 0.192 0.528 0.224 0.000 0.000 0.000 3/11088 930.0 0.190 0.522 0.221 0.000 0.000 0.000 3/11088 940.0 0.188 0.516 0.219 0.000 0.000 0.000 3/11088 950.0 0.186 0.511 0.216 0.000 0.000 0.000 3/11088 960.0 0.184 0.506 0.214 0.000 0.000 0.000 3/11088 970.0 0.182 0.500 0.212 0.000 0.000 0.000 3/11088 980.0 0.181 0.495 0.210 0.000 0.000 0.000 3/11088 990.0 0.179 0.490 0.208 0.000 0.000 0.000 3/11088 1000.0 0.177 0.485 0.206 0.000 0.000 0.000 3/11088 Thermal conductivity related properties were written into "kappa-m4113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:01:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|