----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:31:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.245698940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.245698940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.149598230000000 Atomic positions (fractional): *1 Tl 0.00000000000000 0.50000000000000 0.66243510194350 204.383 2 Tl 0.50000000000000 0.00000000000000 0.33756489805650 204.383 *3 Pb 0.58127917328717 0.73353159928512 0.82953391557780 207.200 *4 Pb 0.44347724019169 0.35973189629193 0.35258852317452 207.200 5 Pb 0.91872082671283 0.76646840071488 0.17046608442220 207.200 6 Pb 0.64026810370807 0.44347724019169 0.64741147682549 207.200 7 Pb 0.35973189629193 0.55652275980831 0.64741147682549 207.200 8 Pb 0.05652275980831 0.14026810370807 0.64741147682549 207.200 9 Pb 0.08127917328716 0.23353159928512 0.17046608442220 207.200 10 Pb 0.23353159928512 0.91872082671283 0.82953391557780 207.200 11 Pb 0.85973189629193 0.05652275980831 0.35258852317452 207.200 12 Pb 0.73353159928512 0.41872082671284 0.17046608442220 207.200 13 Pb 0.41872082671284 0.26646840071488 0.82953391557780 207.200 14 Pb 0.14026810370807 0.94347724019169 0.35258852317452 207.200 15 Pb 0.55652275980831 0.64026810370807 0.35258852317452 207.200 16 Pb 0.26646840071488 0.58127917328717 0.17046608442220 207.200 17 Pb 0.94347724019169 0.85973189629193 0.64741147682549 207.200 18 Pb 0.76646840071488 0.08127917328716 0.82953391557780 207.200 *19 Br 0.11721920869950 0.70982923587769 0.88512382832138 79.904 20 Br 0.38278079130050 0.79017076412231 0.11487617167862 79.904 21 Br 0.70982923587769 0.88278079130050 0.11487617167862 79.904 *22 Br 0.68182975535066 0.88224331267115 0.59654477803588 79.904 23 Br 0.81817024464934 0.61775668732885 0.40345522196412 79.904 24 Br 0.88224331267115 0.31817024464934 0.40345522196412 79.904 25 Br 0.61721920869950 0.20982923587770 0.11487617167862 79.904 26 Br 0.29017076412231 0.11721920869950 0.11487617167862 79.904 27 Br 0.31817024464934 0.11775668732885 0.59654477803588 79.904 *28 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 29 Br 0.20982923587770 0.38278079130050 0.88512382832138 79.904 30 Br 0.18182975535066 0.38224331267116 0.40345522196412 79.904 31 Br 0.79017076412231 0.61721920869950 0.88512382832138 79.904 32 Br 0.61775668732885 0.18182975535066 0.59654477803588 79.904 33 Br 0.11775668732885 0.68182975535066 0.40345522196412 79.904 34 Br 0.88278079130050 0.29017076412231 0.88512382832138 79.904 35 Br 0.38224331267116 0.81817024464934 0.59654477803588 79.904 36 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 *37 O 0.45364300406329 0.39141610905124 0.62986941931272 15.999 38 O 0.39141610905124 0.54635699593671 0.37013058068728 15.999 39 O 0.95364300406329 0.89141610905124 0.37013058068728 15.999 40 O 0.89141610905124 0.04635699593671 0.62986941931272 15.999 41 O 0.10858389094876 0.95364300406329 0.62986941931272 15.999 42 O 0.60858389094876 0.45364300406329 0.37013058068728 15.999 43 O 0.54635699593671 0.60858389094876 0.62986941931272 15.999 44 O 0.04635699593671 0.10858389094876 0.37013058068728 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.245698940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.245698940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.149598230000000 Atomic positions (fractional): *1 Tl 0.00000000000000 0.50000000000000 0.66243510194350 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.33756489805650 204.383 > 2 *3 Pb 0.58127917328717 0.73353159928512 0.82953391557780 207.200 > 3 *4 Pb 0.44347724019169 0.35973189629193 0.35258852317452 207.200 > 4 5 Pb 0.91872082671283 0.76646840071488 0.17046608442220 207.200 > 5 6 Pb 0.64026810370807 0.44347724019169 0.64741147682549 207.200 > 6 7 Pb 0.35973189629193 0.55652275980831 0.64741147682549 207.200 > 7 8 Pb 0.05652275980831 0.14026810370807 0.64741147682549 207.200 > 8 9 Pb 0.08127917328716 0.23353159928512 0.17046608442220 207.200 > 9 10 Pb 0.23353159928512 0.91872082671283 0.82953391557780 207.200 > 10 11 Pb 0.85973189629193 0.05652275980831 0.35258852317452 207.200 > 11 12 Pb 0.73353159928512 0.41872082671284 0.17046608442220 207.200 > 12 13 Pb 0.41872082671284 0.26646840071488 0.82953391557780 207.200 > 13 14 Pb 0.14026810370807 0.94347724019169 0.35258852317452 207.200 > 14 15 Pb 0.55652275980831 0.64026810370807 0.35258852317452 207.200 > 15 16 Pb 0.26646840071488 0.58127917328717 0.17046608442220 207.200 > 16 17 Pb 0.94347724019169 0.85973189629193 0.64741147682549 207.200 > 17 18 Pb 0.76646840071488 0.08127917328716 0.82953391557780 207.200 > 18 *19 Br 0.11721920869950 0.70982923587769 0.88512382832138 79.904 > 19 20 Br 0.38278079130050 0.79017076412231 0.11487617167862 79.904 > 20 21 Br 0.70982923587769 0.88278079130050 0.11487617167862 79.904 > 21 *22 Br 0.68182975535066 0.88224331267115 0.59654477803588 79.904 > 22 23 Br 0.81817024464934 0.61775668732885 0.40345522196412 79.904 > 23 24 Br 0.88224331267115 0.31817024464934 0.40345522196412 79.904 > 24 25 Br 0.61721920869950 0.20982923587770 0.11487617167862 79.904 > 25 26 Br 0.29017076412231 0.11721920869950 0.11487617167862 79.904 > 26 27 Br 0.31817024464934 0.11775668732885 0.59654477803588 79.904 > 27 *28 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 28 29 Br 0.20982923587770 0.38278079130050 0.88512382832138 79.904 > 29 30 Br 0.18182975535066 0.38224331267116 0.40345522196412 79.904 > 30 31 Br 0.79017076412231 0.61721920869950 0.88512382832138 79.904 > 31 32 Br 0.61775668732885 0.18182975535066 0.59654477803588 79.904 > 32 33 Br 0.11775668732885 0.68182975535066 0.40345522196412 79.904 > 33 34 Br 0.88278079130050 0.29017076412231 0.88512382832138 79.904 > 34 35 Br 0.38224331267116 0.81817024464934 0.59654477803588 79.904 > 35 36 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 36 *37 O 0.45364300406329 0.39141610905124 0.62986941931272 15.999 > 37 38 O 0.39141610905124 0.54635699593671 0.37013058068728 15.999 > 38 39 O 0.95364300406329 0.89141610905124 0.37013058068728 15.999 > 39 40 O 0.89141610905124 0.04635699593671 0.62986941931272 15.999 > 40 41 O 0.10858389094876 0.95364300406329 0.62986941931272 15.999 > 41 42 O 0.60858389094876 0.45364300406329 0.37013058068728 15.999 > 42 43 O 0.54635699593671 0.60858389094876 0.62986941931272 15.999 > 43 44 O 0.04635699593671 0.10858389094876 0.37013058068728 15.999 > 44 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.245698940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.245698940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.299196460000001 Atomic positions (fractional): *1 Tl 0.00000000000000 0.50000000000000 0.33121755097175 204.383 > 1 2 Tl 0.00000000000000 0.50000000000000 0.83121755097175 204.383 > 1 3 Tl 0.50000000000000 0.00000000000000 0.16878244902825 204.383 > 2 4 Tl 0.50000000000000 0.00000000000000 0.66878244902825 204.383 > 2 *5 Pb 0.58127917328717 0.73353159928512 0.41476695778890 207.200 > 3 6 Pb 0.58127917328717 0.73353159928512 0.91476695778890 207.200 > 3 *7 Pb 0.44347724019169 0.35973189629193 0.17629426158726 207.200 > 4 8 Pb 0.44347724019169 0.35973189629193 0.67629426158726 207.200 > 4 9 Pb 0.91872082671283 0.76646840071488 0.08523304221110 207.200 > 5 10 Pb 0.91872082671283 0.76646840071488 0.58523304221110 207.200 > 5 11 Pb 0.64026810370807 0.44347724019169 0.32370573841274 207.200 > 6 12 Pb 0.64026810370807 0.44347724019169 0.82370573841274 207.200 > 6 13 Pb 0.35973189629193 0.55652275980831 0.32370573841274 207.200 > 7 14 Pb 0.35973189629193 0.55652275980831 0.82370573841274 207.200 > 7 15 Pb 0.05652275980831 0.14026810370807 0.32370573841274 207.200 > 8 16 Pb 0.05652275980831 0.14026810370807 0.82370573841274 207.200 > 8 17 Pb 0.08127917328716 0.23353159928512 0.08523304221110 207.200 > 9 18 Pb 0.08127917328716 0.23353159928512 0.58523304221110 207.200 > 9 19 Pb 0.23353159928512 0.91872082671283 0.41476695778890 207.200 > 10 20 Pb 0.23353159928512 0.91872082671283 0.91476695778890 207.200 > 10 21 Pb 0.85973189629193 0.05652275980831 0.17629426158726 207.200 > 11 22 Pb 0.85973189629193 0.05652275980831 0.67629426158726 207.200 > 11 23 Pb 0.73353159928512 0.41872082671284 0.08523304221110 207.200 > 12 24 Pb 0.73353159928512 0.41872082671284 0.58523304221110 207.200 > 12 25 Pb 0.41872082671284 0.26646840071488 0.41476695778890 207.200 > 13 26 Pb 0.41872082671284 0.26646840071488 0.91476695778890 207.200 > 13 27 Pb 0.14026810370807 0.94347724019169 0.17629426158726 207.200 > 14 28 Pb 0.14026810370807 0.94347724019169 0.67629426158726 207.200 > 14 29 Pb 0.55652275980831 0.64026810370807 0.17629426158726 207.200 > 15 30 Pb 0.55652275980831 0.64026810370807 0.67629426158726 207.200 > 15 31 Pb 0.26646840071488 0.58127917328717 0.08523304221110 207.200 > 16 32 Pb 0.26646840071488 0.58127917328717 0.58523304221110 207.200 > 16 33 Pb 0.94347724019169 0.85973189629193 0.32370573841274 207.200 > 17 34 Pb 0.94347724019169 0.85973189629193 0.82370573841274 207.200 > 17 35 Pb 0.76646840071488 0.08127917328716 0.41476695778890 207.200 > 18 36 Pb 0.76646840071488 0.08127917328716 0.91476695778890 207.200 > 18 *37 Br 0.11721920869950 0.70982923587769 0.44256191416069 79.904 > 19 38 Br 0.11721920869950 0.70982923587769 0.94256191416069 79.904 > 19 39 Br 0.38278079130050 0.79017076412231 0.05743808583931 79.904 > 20 40 Br 0.38278079130050 0.79017076412231 0.55743808583931 79.904 > 20 41 Br 0.70982923587769 0.88278079130050 0.05743808583931 79.904 > 21 42 Br 0.70982923587769 0.88278079130050 0.55743808583931 79.904 > 21 *43 Br 0.68182975535066 0.88224331267115 0.29827238901794 79.904 > 22 44 Br 0.68182975535066 0.88224331267115 0.79827238901794 79.904 > 22 45 Br 0.81817024464934 0.61775668732885 0.20172761098206 79.904 > 23 46 Br 0.81817024464934 0.61775668732885 0.70172761098206 79.904 > 23 47 Br 0.88224331267115 0.31817024464934 0.20172761098206 79.904 > 24 48 Br 0.88224331267115 0.31817024464934 0.70172761098206 79.904 > 24 49 Br 0.61721920869950 0.20982923587770 0.05743808583931 79.904 > 25 50 Br 0.61721920869950 0.20982923587770 0.55743808583931 79.904 > 25 51 Br 0.29017076412231 0.11721920869950 0.05743808583931 79.904 > 26 52 Br 0.29017076412231 0.11721920869950 0.55743808583931 79.904 > 26 53 Br 0.31817024464934 0.11775668732885 0.29827238901794 79.904 > 27 54 Br 0.31817024464934 0.11775668732885 0.79827238901794 79.904 > 27 *55 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 28 56 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 28 57 Br 0.20982923587770 0.38278079130050 0.44256191416069 79.904 > 29 58 Br 0.20982923587770 0.38278079130050 0.94256191416069 79.904 > 29 59 Br 0.18182975535066 0.38224331267116 0.20172761098206 79.904 > 30 60 Br 0.18182975535066 0.38224331267116 0.70172761098206 79.904 > 30 61 Br 0.79017076412231 0.61721920869950 0.44256191416069 79.904 > 31 62 Br 0.79017076412231 0.61721920869950 0.94256191416069 79.904 > 31 63 Br 0.61775668732885 0.18182975535066 0.29827238901794 79.904 > 32 64 Br 0.61775668732885 0.18182975535066 0.79827238901794 79.904 > 32 65 Br 0.11775668732885 0.68182975535066 0.20172761098206 79.904 > 33 66 Br 0.11775668732885 0.68182975535066 0.70172761098206 79.904 > 33 67 Br 0.88278079130050 0.29017076412231 0.44256191416069 79.904 > 34 68 Br 0.88278079130050 0.29017076412231 0.94256191416069 79.904 > 34 69 Br 0.38224331267116 0.81817024464934 0.29827238901794 79.904 > 35 70 Br 0.38224331267116 0.81817024464934 0.79827238901794 79.904 > 35 71 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 36 72 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 36 *73 O 0.45364300406329 0.39141610905124 0.31493470965636 15.999 > 37 74 O 0.45364300406329 0.39141610905124 0.81493470965636 15.999 > 37 75 O 0.39141610905124 0.54635699593671 0.18506529034364 15.999 > 38 76 O 0.39141610905124 0.54635699593671 0.68506529034364 15.999 > 38 77 O 0.95364300406329 0.89141610905124 0.18506529034364 15.999 > 39 78 O 0.95364300406329 0.89141610905124 0.68506529034364 15.999 > 39 79 O 0.89141610905124 0.04635699593671 0.31493470965636 15.999 > 40 80 O 0.89141610905124 0.04635699593671 0.81493470965636 15.999 > 40 81 O 0.10858389094876 0.95364300406329 0.31493470965636 15.999 > 41 82 O 0.10858389094876 0.95364300406329 0.81493470965636 15.999 > 41 83 O 0.60858389094876 0.45364300406329 0.18506529034364 15.999 > 42 84 O 0.60858389094876 0.45364300406329 0.68506529034364 15.999 > 42 85 O 0.54635699593671 0.60858389094876 0.31493470965636 15.999 > 43 86 O 0.54635699593671 0.60858389094876 0.81493470965636 15.999 > 43 87 O 0.04635699593671 0.10858389094876 0.18506529034364 15.999 > 44 88 O 0.04635699593671 0.10858389094876 0.68506529034364 15.999 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6645949 0.0000009 0.0000000 -0.0000009 5.6645949 0.0000000 0.0000000 0.0000000 5.6989106 -------------------------- Born effective charges -------------------------- 1 Tl 2.1819974 -0.0718475 0.0000000 0.0718475 2.1819974 0.0000000 0.0000000 0.0000000 2.0517143 2 Tl 2.1819974 -0.0718475 0.0000000 0.0718475 2.1819974 0.0000000 0.0000000 0.0000000 2.0517143 3 Pb 3.1995343 0.5040307 0.4404242 0.3301455 3.4267153 -0.0760520 0.2829988 0.2533802 3.4113371 4 Pb 3.1651179 0.0915532 -0.2366390 0.1706925 2.8481895 0.0993729 -0.0664602 0.1262369 3.1135055 5 Pb 3.1995343 0.5040307 0.4404242 0.3301455 3.4267153 -0.0760520 0.2829988 0.2533802 3.4113371 6 Pb 2.8481895 -0.1706925 0.0993729 -0.0915532 3.1651179 0.2366390 0.1262369 0.0664602 3.1135055 7 Pb 2.8481895 -0.1706925 -0.0993729 -0.0915532 3.1651179 -0.2366390 -0.1262369 -0.0664602 3.1135055 8 Pb 3.1651179 0.0915532 -0.2366390 0.1706925 2.8481895 0.0993729 -0.0664602 0.1262369 3.1135055 9 Pb 3.1995343 0.5040307 -0.4404242 0.3301455 3.4267153 0.0760520 -0.2829988 -0.2533802 3.4113371 10 Pb 3.4267153 -0.3301455 -0.0760520 -0.5040307 3.1995343 -0.4404242 0.2533802 -0.2829988 3.4113371 11 Pb 2.8481895 -0.1706925 0.0993729 -0.0915532 3.1651179 0.2366390 0.1262369 0.0664602 3.1135055 12 Pb 3.4267153 -0.3301455 0.0760520 -0.5040307 3.1995343 0.4404242 -0.2533802 0.2829988 3.4113371 13 Pb 3.1995343 0.5040307 -0.4404242 0.3301455 3.4267153 0.0760520 -0.2829988 -0.2533802 3.4113371 14 Pb 2.8481895 -0.1706925 -0.0993729 -0.0915532 3.1651179 -0.2366390 -0.1262369 -0.0664602 3.1135055 15 Pb 3.1651179 0.0915532 0.2366390 0.1706925 2.8481895 -0.0993729 0.0664602 -0.1262369 3.1135055 16 Pb 3.4267153 -0.3301455 -0.0760520 -0.5040307 3.1995343 -0.4404242 0.2533802 -0.2829988 3.4113371 17 Pb 3.1651179 0.0915532 0.2366390 0.1706925 2.8481895 -0.0993729 0.0664602 -0.1262369 3.1135055 18 Pb 3.4267153 -0.3301455 0.0760520 -0.5040307 3.1995343 0.4404242 -0.2533802 0.2829988 3.4113371 19 Br -1.7336833 -0.0985548 -0.0739419 -0.2018457 -2.1077117 0.2674155 -0.1128403 0.2492018 -1.5674222 20 Br -1.7336833 -0.0985548 -0.0739419 -0.2018457 -2.1077117 0.2674155 -0.1128403 0.2492018 -1.5674222 21 Br -2.1077117 0.2018457 -0.2674155 0.0985548 -1.7336833 -0.0739419 -0.2492018 -0.1128403 -1.5674222 22 Br -1.9298290 -0.6293080 -0.0399687 -0.6931714 -1.9618282 0.4576462 0.0458064 0.4232988 -1.5220256 23 Br -1.9298290 -0.6293080 -0.0399687 -0.6931714 -1.9618282 0.4576462 0.0458064 0.4232988 -1.5220256 24 Br -1.9618282 0.6931714 -0.4576462 0.6293080 -1.9298290 -0.0399687 -0.4232988 0.0458064 -1.5220256 25 Br -1.7336833 -0.0985548 0.0739419 -0.2018457 -2.1077117 -0.2674155 0.1128403 -0.2492018 -1.5674222 26 Br -2.1077117 0.2018457 0.2674155 0.0985548 -1.7336833 0.0739419 0.2492018 0.1128403 -1.5674222 27 Br -1.9298290 -0.6293080 0.0399687 -0.6931714 -1.9618282 -0.4576462 -0.0458064 -0.4232988 -1.5220256 28 Br -1.7999689 -0.1287729 0.0000000 0.1287729 -1.7999689 0.0000000 0.0000000 0.0000000 -2.6519624 29 Br -2.1077117 0.2018457 0.2674155 0.0985548 -1.7336833 0.0739419 0.2492018 0.1128403 -1.5674222 30 Br -1.9298290 -0.6293080 0.0399687 -0.6931714 -1.9618282 -0.4576462 -0.0458064 -0.4232988 -1.5220256 31 Br -2.1077117 0.2018457 -0.2674155 0.0985548 -1.7336833 -0.0739419 -0.2492018 -0.1128403 -1.5674222 32 Br -1.9618282 0.6931714 -0.4576462 0.6293080 -1.9298290 -0.0399687 -0.4232988 0.0458064 -1.5220256 33 Br -1.9618282 0.6931714 0.4576462 0.6293080 -1.9298290 0.0399687 0.4232988 -0.0458064 -1.5220256 34 Br -1.7336833 -0.0985548 0.0739419 -0.2018457 -2.1077117 -0.2674155 0.1128403 -0.2492018 -1.5674222 35 Br -1.9618282 0.6931714 0.4576462 0.6293080 -1.9298290 0.0399687 0.4232988 -0.0458064 -1.5220256 36 Br -1.7999689 -0.1287729 0.0000000 0.1287729 -1.7999689 0.0000000 0.0000000 0.0000000 -2.6519624 37 O -2.2716499 -0.0722721 0.4785062 0.0893179 -2.8258692 0.4953395 0.0604436 0.5250963 -3.2853328 38 O -2.8258692 -0.0893179 -0.4953395 0.0722721 -2.2716499 0.4785062 -0.5250963 0.0604436 -3.2853328 39 O -2.2716499 -0.0722721 -0.4785062 0.0893179 -2.8258692 -0.4953395 -0.0604436 -0.5250963 -3.2853328 40 O -2.8258692 -0.0893179 0.4953395 0.0722721 -2.2716499 -0.4785062 0.5250963 -0.0604436 -3.2853328 41 O -2.8258692 -0.0893179 -0.4953395 0.0722721 -2.2716499 0.4785062 -0.5250963 0.0604436 -3.2853328 42 O -2.8258692 -0.0893179 0.4953395 0.0722721 -2.2716499 -0.4785062 0.5250963 -0.0604436 -3.2853328 43 O -2.2716499 -0.0722721 -0.4785062 0.0893179 -2.8258692 -0.4953395 -0.0604436 -0.5250963 -3.2853328 44 O -2.2716499 -0.0722721 0.4785062 0.0893179 -2.8258692 0.4953395 0.0604436 0.5250963 -3.2853328 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2246 Number of blocks in projector: 2246 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 960 Use submatrix version of eigh solver. (1) Block: 500 / 960 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 960 / 960 (1) 440 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 532 Use submatrix version of eigh solver. (1) Block: 532 / 532 (2) Block: 250 / 532 (2) 238 eigenvectors found. (2) Block: 532 / 532 (2) 270 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 484 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 270 Use standard eigh solver. Tree of FC basis block matrices: - (2246, 2196), data: False |-- (270, 263), data: True |-- (484, 473), data: True |-- (532, 520), data: False |-- (532, 520), data: False |-- (532, 12), data: (532, 24) @ (24, 12) |-- (282, 270), data: True |-- (250, 238), data: True |-- (960, 940), data: False |-- (960, 20), data: (960, 40) @ (40, 20) |-- (460, 440), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.428 Solver_block: 200 / 720 - Time: 0.386 Solver_block: 300 / 720 - Time: 0.384 Solver_block: 400 / 720 - Time: 0.386 Solver_block: 500 / 720 - Time: 0.387 Solver_block: 600 / 720 - Time: 0.384 Solver_block: 700 / 720 - Time: 0.385 Solver_block: 720 / 720 - Time: 0.139 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.952 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2246 Number of blocks in projector: 2246 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 960 Use submatrix version of eigh solver. (1) Block: 500 / 960 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 960 / 960 (1) 440 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 532 Use submatrix version of eigh solver. (1) Block: 532 / 532 (2) Block: 250 / 532 (2) 238 eigenvectors found. (2) Block: 532 / 532 (2) 270 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 484 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 270 Use standard eigh solver. Tree of FC basis block matrices: - (2246, 2196), data: False |-- (270, 263), data: True |-- (484, 473), data: True |-- (532, 520), data: False |-- (532, 520), data: False |-- (532, 12), data: (532, 24) @ (24, 12) |-- (282, 270), data: True |-- (250, 238), data: True |-- (960, 940), data: False |-- (960, 20), data: (960, 40) @ (40, 20) |-- (460, 440), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xz) -0.00000000 (xz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 15:31:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:31:42]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.245698940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.245698940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.149598230000000 Atomic positions (fractional): 1 Tl 0.00000000000000 0.50000000000000 0.66243510194350 204.383 2 Tl 0.50000000000000 0.00000000000000 0.33756489805650 204.383 3 Pb 0.58127917328717 0.73353159928512 0.82953391557780 207.200 4 Pb 0.44347724019169 0.35973189629193 0.35258852317452 207.200 5 Pb 0.91872082671283 0.76646840071488 0.17046608442220 207.200 6 Pb 0.64026810370807 0.44347724019169 0.64741147682549 207.200 7 Pb 0.35973189629193 0.55652275980831 0.64741147682549 207.200 8 Pb 0.05652275980831 0.14026810370807 0.64741147682549 207.200 9 Pb 0.08127917328716 0.23353159928512 0.17046608442220 207.200 10 Pb 0.23353159928512 0.91872082671283 0.82953391557780 207.200 11 Pb 0.85973189629193 0.05652275980831 0.35258852317452 207.200 12 Pb 0.73353159928512 0.41872082671284 0.17046608442220 207.200 13 Pb 0.41872082671284 0.26646840071488 0.82953391557780 207.200 14 Pb 0.14026810370807 0.94347724019169 0.35258852317452 207.200 15 Pb 0.55652275980831 0.64026810370807 0.35258852317452 207.200 16 Pb 0.26646840071488 0.58127917328717 0.17046608442220 207.200 17 Pb 0.94347724019169 0.85973189629193 0.64741147682549 207.200 18 Pb 0.76646840071488 0.08127917328716 0.82953391557780 207.200 19 Br 0.11721920869950 0.70982923587769 0.88512382832138 79.904 20 Br 0.38278079130050 0.79017076412231 0.11487617167862 79.904 21 Br 0.70982923587769 0.88278079130050 0.11487617167862 79.904 22 Br 0.68182975535066 0.88224331267115 0.59654477803588 79.904 23 Br 0.81817024464934 0.61775668732885 0.40345522196412 79.904 24 Br 0.88224331267115 0.31817024464934 0.40345522196412 79.904 25 Br 0.61721920869950 0.20982923587770 0.11487617167862 79.904 26 Br 0.29017076412231 0.11721920869950 0.11487617167862 79.904 27 Br 0.31817024464934 0.11775668732885 0.59654477803588 79.904 28 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 29 Br 0.20982923587770 0.38278079130050 0.88512382832138 79.904 30 Br 0.18182975535066 0.38224331267116 0.40345522196412 79.904 31 Br 0.79017076412231 0.61721920869950 0.88512382832138 79.904 32 Br 0.61775668732885 0.18182975535066 0.59654477803588 79.904 33 Br 0.11775668732885 0.68182975535066 0.40345522196412 79.904 34 Br 0.88278079130050 0.29017076412231 0.88512382832138 79.904 35 Br 0.38224331267116 0.81817024464934 0.59654477803588 79.904 36 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 37 O 0.45364300406329 0.39141610905124 0.62986941931272 15.999 38 O 0.39141610905124 0.54635699593671 0.37013058068728 15.999 39 O 0.95364300406329 0.89141610905124 0.37013058068728 15.999 40 O 0.89141610905124 0.04635699593671 0.62986941931272 15.999 41 O 0.10858389094876 0.95364300406329 0.62986941931272 15.999 42 O 0.60858389094876 0.45364300406329 0.37013058068728 15.999 43 O 0.54635699593671 0.60858389094876 0.62986941931272 15.999 44 O 0.04635699593671 0.10858389094876 0.37013058068728 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.245698940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.245698940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.299196460000001 Atomic positions (fractional): 1 Tl 0.00000000000000 0.50000000000000 0.33121755097175 204.383 > 1 2 Tl 0.00000000000000 0.50000000000000 0.83121755097175 204.383 > 1 3 Tl 0.50000000000000 0.00000000000000 0.16878244902825 204.383 > 3 4 Tl 0.50000000000000 0.00000000000000 0.66878244902825 204.383 > 3 5 Pb 0.58127917328717 0.73353159928512 0.41476695778890 207.200 > 5 6 Pb 0.58127917328717 0.73353159928512 0.91476695778890 207.200 > 5 7 Pb 0.44347724019169 0.35973189629193 0.17629426158726 207.200 > 7 8 Pb 0.44347724019169 0.35973189629193 0.67629426158726 207.200 > 7 9 Pb 0.91872082671283 0.76646840071488 0.08523304221110 207.200 > 9 10 Pb 0.91872082671283 0.76646840071488 0.58523304221110 207.200 > 9 11 Pb 0.64026810370807 0.44347724019169 0.32370573841274 207.200 > 11 12 Pb 0.64026810370807 0.44347724019169 0.82370573841274 207.200 > 11 13 Pb 0.35973189629193 0.55652275980831 0.32370573841274 207.200 > 13 14 Pb 0.35973189629193 0.55652275980831 0.82370573841274 207.200 > 13 15 Pb 0.05652275980831 0.14026810370807 0.32370573841274 207.200 > 15 16 Pb 0.05652275980831 0.14026810370807 0.82370573841274 207.200 > 15 17 Pb 0.08127917328716 0.23353159928512 0.08523304221110 207.200 > 17 18 Pb 0.08127917328716 0.23353159928512 0.58523304221110 207.200 > 17 19 Pb 0.23353159928512 0.91872082671283 0.41476695778890 207.200 > 19 20 Pb 0.23353159928512 0.91872082671283 0.91476695778890 207.200 > 19 21 Pb 0.85973189629193 0.05652275980831 0.17629426158726 207.200 > 21 22 Pb 0.85973189629193 0.05652275980831 0.67629426158726 207.200 > 21 23 Pb 0.73353159928512 0.41872082671284 0.08523304221110 207.200 > 23 24 Pb 0.73353159928512 0.41872082671284 0.58523304221110 207.200 > 23 25 Pb 0.41872082671284 0.26646840071488 0.41476695778890 207.200 > 25 26 Pb 0.41872082671284 0.26646840071488 0.91476695778890 207.200 > 25 27 Pb 0.14026810370807 0.94347724019169 0.17629426158726 207.200 > 27 28 Pb 0.14026810370807 0.94347724019169 0.67629426158726 207.200 > 27 29 Pb 0.55652275980831 0.64026810370807 0.17629426158726 207.200 > 29 30 Pb 0.55652275980831 0.64026810370807 0.67629426158726 207.200 > 29 31 Pb 0.26646840071488 0.58127917328717 0.08523304221110 207.200 > 31 32 Pb 0.26646840071488 0.58127917328717 0.58523304221110 207.200 > 31 33 Pb 0.94347724019169 0.85973189629193 0.32370573841274 207.200 > 33 34 Pb 0.94347724019169 0.85973189629193 0.82370573841274 207.200 > 33 35 Pb 0.76646840071488 0.08127917328716 0.41476695778890 207.200 > 35 36 Pb 0.76646840071488 0.08127917328716 0.91476695778890 207.200 > 35 37 Br 0.11721920869950 0.70982923587769 0.44256191416069 79.904 > 37 38 Br 0.11721920869950 0.70982923587769 0.94256191416069 79.904 > 37 39 Br 0.38278079130050 0.79017076412231 0.05743808583931 79.904 > 39 40 Br 0.38278079130050 0.79017076412231 0.55743808583931 79.904 > 39 41 Br 0.70982923587769 0.88278079130050 0.05743808583931 79.904 > 41 42 Br 0.70982923587769 0.88278079130050 0.55743808583931 79.904 > 41 43 Br 0.68182975535066 0.88224331267115 0.29827238901794 79.904 > 43 44 Br 0.68182975535066 0.88224331267115 0.79827238901794 79.904 > 43 45 Br 0.81817024464934 0.61775668732885 0.20172761098206 79.904 > 45 46 Br 0.81817024464934 0.61775668732885 0.70172761098206 79.904 > 45 47 Br 0.88224331267115 0.31817024464934 0.20172761098206 79.904 > 47 48 Br 0.88224331267115 0.31817024464934 0.70172761098206 79.904 > 47 49 Br 0.61721920869950 0.20982923587770 0.05743808583931 79.904 > 49 50 Br 0.61721920869950 0.20982923587770 0.55743808583931 79.904 > 49 51 Br 0.29017076412231 0.11721920869950 0.05743808583931 79.904 > 51 52 Br 0.29017076412231 0.11721920869950 0.55743808583931 79.904 > 51 53 Br 0.31817024464934 0.11775668732885 0.29827238901794 79.904 > 53 54 Br 0.31817024464934 0.11775668732885 0.79827238901794 79.904 > 53 55 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 55 56 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 55 57 Br 0.20982923587770 0.38278079130050 0.44256191416069 79.904 > 57 58 Br 0.20982923587770 0.38278079130050 0.94256191416069 79.904 > 57 59 Br 0.18182975535066 0.38224331267116 0.20172761098206 79.904 > 59 60 Br 0.18182975535066 0.38224331267116 0.70172761098206 79.904 > 59 61 Br 0.79017076412231 0.61721920869950 0.44256191416069 79.904 > 61 62 Br 0.79017076412231 0.61721920869950 0.94256191416069 79.904 > 61 63 Br 0.61775668732885 0.18182975535066 0.29827238901794 79.904 > 63 64 Br 0.61775668732885 0.18182975535066 0.79827238901794 79.904 > 63 65 Br 0.11775668732885 0.68182975535066 0.20172761098206 79.904 > 65 66 Br 0.11775668732885 0.68182975535066 0.70172761098206 79.904 > 65 67 Br 0.88278079130050 0.29017076412231 0.44256191416069 79.904 > 67 68 Br 0.88278079130050 0.29017076412231 0.94256191416069 79.904 > 67 69 Br 0.38224331267116 0.81817024464934 0.29827238901794 79.904 > 69 70 Br 0.38224331267116 0.81817024464934 0.79827238901794 79.904 > 69 71 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 71 72 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 71 73 O 0.45364300406329 0.39141610905124 0.31493470965636 15.999 > 73 74 O 0.45364300406329 0.39141610905124 0.81493470965636 15.999 > 73 75 O 0.39141610905124 0.54635699593671 0.18506529034364 15.999 > 75 76 O 0.39141610905124 0.54635699593671 0.68506529034364 15.999 > 75 77 O 0.95364300406329 0.89141610905124 0.18506529034364 15.999 > 77 78 O 0.95364300406329 0.89141610905124 0.68506529034364 15.999 > 77 79 O 0.89141610905124 0.04635699593671 0.31493470965636 15.999 > 79 80 O 0.89141610905124 0.04635699593671 0.81493470965636 15.999 > 79 81 O 0.10858389094876 0.95364300406329 0.31493470965636 15.999 > 81 82 O 0.10858389094876 0.95364300406329 0.81493470965636 15.999 > 81 83 O 0.60858389094876 0.45364300406329 0.18506529034364 15.999 > 83 84 O 0.60858389094876 0.45364300406329 0.68506529034364 15.999 > 83 85 O 0.54635699593671 0.60858389094876 0.31493470965636 15.999 > 85 86 O 0.54635699593671 0.60858389094876 0.81493470965636 15.999 > 85 87 O 0.04635699593671 0.10858389094876 0.18506529034364 15.999 > 87 88 O 0.04635699593671 0.10858389094876 0.68506529034364 15.999 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6645949 0.0000009 0.0000000 -0.0000009 5.6645949 0.0000000 0.0000000 0.0000000 5.6989106 -------------------------- Born effective charges -------------------------- 1 Tl 2.1819974 -0.0718475 0.0000000 0.0718475 2.1819974 0.0000000 0.0000000 0.0000000 2.0517143 2 Tl 2.1819974 -0.0718475 0.0000000 0.0718475 2.1819974 0.0000000 0.0000000 0.0000000 2.0517143 3 Pb 3.1995343 0.5040307 0.4404242 0.3301455 3.4267153 -0.0760520 0.2829988 0.2533802 3.4113371 4 Pb 3.1651179 0.0915532 -0.2366390 0.1706925 2.8481895 0.0993729 -0.0664602 0.1262369 3.1135055 5 Pb 3.1995343 0.5040307 0.4404242 0.3301455 3.4267153 -0.0760520 0.2829988 0.2533802 3.4113371 6 Pb 2.8481895 -0.1706925 0.0993729 -0.0915532 3.1651179 0.2366390 0.1262369 0.0664602 3.1135055 7 Pb 2.8481895 -0.1706925 -0.0993729 -0.0915532 3.1651179 -0.2366390 -0.1262369 -0.0664602 3.1135055 8 Pb 3.1651179 0.0915532 -0.2366390 0.1706925 2.8481895 0.0993729 -0.0664602 0.1262369 3.1135055 9 Pb 3.1995343 0.5040307 -0.4404242 0.3301455 3.4267153 0.0760520 -0.2829988 -0.2533802 3.4113371 10 Pb 3.4267153 -0.3301455 -0.0760520 -0.5040307 3.1995343 -0.4404242 0.2533802 -0.2829988 3.4113371 11 Pb 2.8481895 -0.1706925 0.0993729 -0.0915532 3.1651179 0.2366390 0.1262369 0.0664602 3.1135055 12 Pb 3.4267153 -0.3301455 0.0760520 -0.5040307 3.1995343 0.4404242 -0.2533802 0.2829988 3.4113371 13 Pb 3.1995343 0.5040307 -0.4404242 0.3301455 3.4267153 0.0760520 -0.2829988 -0.2533802 3.4113371 14 Pb 2.8481895 -0.1706925 -0.0993729 -0.0915532 3.1651179 -0.2366390 -0.1262369 -0.0664602 3.1135055 15 Pb 3.1651179 0.0915532 0.2366390 0.1706925 2.8481895 -0.0993729 0.0664602 -0.1262369 3.1135055 16 Pb 3.4267153 -0.3301455 -0.0760520 -0.5040307 3.1995343 -0.4404242 0.2533802 -0.2829988 3.4113371 17 Pb 3.1651179 0.0915532 0.2366390 0.1706925 2.8481895 -0.0993729 0.0664602 -0.1262369 3.1135055 18 Pb 3.4267153 -0.3301455 0.0760520 -0.5040307 3.1995343 0.4404242 -0.2533802 0.2829988 3.4113371 19 Br -1.7336833 -0.0985548 -0.0739419 -0.2018457 -2.1077117 0.2674155 -0.1128403 0.2492018 -1.5674222 20 Br -1.7336833 -0.0985548 -0.0739419 -0.2018457 -2.1077117 0.2674155 -0.1128403 0.2492018 -1.5674222 21 Br -2.1077117 0.2018457 -0.2674155 0.0985548 -1.7336833 -0.0739419 -0.2492018 -0.1128403 -1.5674222 22 Br -1.9298290 -0.6293080 -0.0399687 -0.6931714 -1.9618282 0.4576462 0.0458064 0.4232988 -1.5220256 23 Br -1.9298290 -0.6293080 -0.0399687 -0.6931714 -1.9618282 0.4576462 0.0458064 0.4232988 -1.5220256 24 Br -1.9618282 0.6931714 -0.4576462 0.6293080 -1.9298290 -0.0399687 -0.4232988 0.0458064 -1.5220256 25 Br -1.7336833 -0.0985548 0.0739419 -0.2018457 -2.1077117 -0.2674155 0.1128403 -0.2492018 -1.5674222 26 Br -2.1077117 0.2018457 0.2674155 0.0985548 -1.7336833 0.0739419 0.2492018 0.1128403 -1.5674222 27 Br -1.9298290 -0.6293080 0.0399687 -0.6931714 -1.9618282 -0.4576462 -0.0458064 -0.4232988 -1.5220256 28 Br -1.7999689 -0.1287729 0.0000000 0.1287729 -1.7999689 0.0000000 0.0000000 0.0000000 -2.6519624 29 Br -2.1077117 0.2018457 0.2674155 0.0985548 -1.7336833 0.0739419 0.2492018 0.1128403 -1.5674222 30 Br -1.9298290 -0.6293080 0.0399687 -0.6931714 -1.9618282 -0.4576462 -0.0458064 -0.4232988 -1.5220256 31 Br -2.1077117 0.2018457 -0.2674155 0.0985548 -1.7336833 -0.0739419 -0.2492018 -0.1128403 -1.5674222 32 Br -1.9618282 0.6931714 -0.4576462 0.6293080 -1.9298290 -0.0399687 -0.4232988 0.0458064 -1.5220256 33 Br -1.9618282 0.6931714 0.4576462 0.6293080 -1.9298290 0.0399687 0.4232988 -0.0458064 -1.5220256 34 Br -1.7336833 -0.0985548 0.0739419 -0.2018457 -2.1077117 -0.2674155 0.1128403 -0.2492018 -1.5674222 35 Br -1.9618282 0.6931714 0.4576462 0.6293080 -1.9298290 0.0399687 0.4232988 -0.0458064 -1.5220256 36 Br -1.7999689 -0.1287729 0.0000000 0.1287729 -1.7999689 0.0000000 0.0000000 0.0000000 -2.6519624 37 O -2.2716499 -0.0722721 0.4785062 0.0893179 -2.8258692 0.4953395 0.0604436 0.5250963 -3.2853328 38 O -2.8258692 -0.0893179 -0.4953395 0.0722721 -2.2716499 0.4785062 -0.5250963 0.0604436 -3.2853328 39 O -2.2716499 -0.0722721 -0.4785062 0.0893179 -2.8258692 -0.4953395 -0.0604436 -0.5250963 -3.2853328 40 O -2.8258692 -0.0893179 0.4953395 0.0722721 -2.2716499 -0.4785062 0.5250963 -0.0604436 -3.2853328 41 O -2.8258692 -0.0893179 -0.4953395 0.0722721 -2.2716499 0.4785062 -0.5250963 0.0604436 -3.2853328 42 O -2.8258692 -0.0893179 0.4953395 0.0722721 -2.2716499 -0.4785062 0.5250963 -0.0604436 -3.2853328 43 O -2.2716499 -0.0722721 -0.4785062 0.0893179 -2.8258692 -0.4953395 -0.0604436 -0.5250963 -3.2853328 44 O -2.2716499 -0.0722721 0.4785062 0.0893179 -2.8258692 0.4953395 0.0604436 0.5250963 -3.2853328 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, 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[ 37, 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[ 43, 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:31:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:32:00]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.245698940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.245698940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.149598230000000 Atomic positions (fractional): 1 Tl 0.00000000000000 0.50000000000000 0.66243510194350 204.383 2 Tl 0.50000000000000 0.00000000000000 0.33756489805650 204.383 3 Pb 0.58127917328717 0.73353159928512 0.82953391557780 207.200 4 Pb 0.44347724019169 0.35973189629193 0.35258852317452 207.200 5 Pb 0.91872082671283 0.76646840071488 0.17046608442220 207.200 6 Pb 0.64026810370807 0.44347724019169 0.64741147682549 207.200 7 Pb 0.35973189629193 0.55652275980831 0.64741147682549 207.200 8 Pb 0.05652275980831 0.14026810370807 0.64741147682549 207.200 9 Pb 0.08127917328716 0.23353159928512 0.17046608442220 207.200 10 Pb 0.23353159928512 0.91872082671283 0.82953391557780 207.200 11 Pb 0.85973189629193 0.05652275980831 0.35258852317452 207.200 12 Pb 0.73353159928512 0.41872082671284 0.17046608442220 207.200 13 Pb 0.41872082671284 0.26646840071488 0.82953391557780 207.200 14 Pb 0.14026810370807 0.94347724019169 0.35258852317452 207.200 15 Pb 0.55652275980831 0.64026810370807 0.35258852317452 207.200 16 Pb 0.26646840071488 0.58127917328717 0.17046608442220 207.200 17 Pb 0.94347724019169 0.85973189629193 0.64741147682549 207.200 18 Pb 0.76646840071488 0.08127917328716 0.82953391557780 207.200 19 Br 0.11721920869950 0.70982923587769 0.88512382832138 79.904 20 Br 0.38278079130050 0.79017076412231 0.11487617167862 79.904 21 Br 0.70982923587769 0.88278079130050 0.11487617167862 79.904 22 Br 0.68182975535066 0.88224331267115 0.59654477803588 79.904 23 Br 0.81817024464934 0.61775668732885 0.40345522196412 79.904 24 Br 0.88224331267115 0.31817024464934 0.40345522196412 79.904 25 Br 0.61721920869950 0.20982923587770 0.11487617167862 79.904 26 Br 0.29017076412231 0.11721920869950 0.11487617167862 79.904 27 Br 0.31817024464934 0.11775668732885 0.59654477803588 79.904 28 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 29 Br 0.20982923587770 0.38278079130050 0.88512382832138 79.904 30 Br 0.18182975535066 0.38224331267116 0.40345522196412 79.904 31 Br 0.79017076412231 0.61721920869950 0.88512382832138 79.904 32 Br 0.61775668732885 0.18182975535066 0.59654477803588 79.904 33 Br 0.11775668732885 0.68182975535066 0.40345522196412 79.904 34 Br 0.88278079130050 0.29017076412231 0.88512382832138 79.904 35 Br 0.38224331267116 0.81817024464934 0.59654477803588 79.904 36 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 37 O 0.45364300406329 0.39141610905124 0.62986941931272 15.999 38 O 0.39141610905124 0.54635699593671 0.37013058068728 15.999 39 O 0.95364300406329 0.89141610905124 0.37013058068728 15.999 40 O 0.89141610905124 0.04635699593671 0.62986941931272 15.999 41 O 0.10858389094876 0.95364300406329 0.62986941931272 15.999 42 O 0.60858389094876 0.45364300406329 0.37013058068728 15.999 43 O 0.54635699593671 0.60858389094876 0.62986941931272 15.999 44 O 0.04635699593671 0.10858389094876 0.37013058068728 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.245698940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.245698940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.299196460000001 Atomic positions (fractional): 1 Tl 0.00000000000000 0.50000000000000 0.33121755097175 204.383 > 1 2 Tl 0.00000000000000 0.50000000000000 0.83121755097175 204.383 > 1 3 Tl 0.50000000000000 0.00000000000000 0.16878244902825 204.383 > 3 4 Tl 0.50000000000000 0.00000000000000 0.66878244902825 204.383 > 3 5 Pb 0.58127917328717 0.73353159928512 0.41476695778890 207.200 > 5 6 Pb 0.58127917328717 0.73353159928512 0.91476695778890 207.200 > 5 7 Pb 0.44347724019169 0.35973189629193 0.17629426158726 207.200 > 7 8 Pb 0.44347724019169 0.35973189629193 0.67629426158726 207.200 > 7 9 Pb 0.91872082671283 0.76646840071488 0.08523304221110 207.200 > 9 10 Pb 0.91872082671283 0.76646840071488 0.58523304221110 207.200 > 9 11 Pb 0.64026810370807 0.44347724019169 0.32370573841274 207.200 > 11 12 Pb 0.64026810370807 0.44347724019169 0.82370573841274 207.200 > 11 13 Pb 0.35973189629193 0.55652275980831 0.32370573841274 207.200 > 13 14 Pb 0.35973189629193 0.55652275980831 0.82370573841274 207.200 > 13 15 Pb 0.05652275980831 0.14026810370807 0.32370573841274 207.200 > 15 16 Pb 0.05652275980831 0.14026810370807 0.82370573841274 207.200 > 15 17 Pb 0.08127917328716 0.23353159928512 0.08523304221110 207.200 > 17 18 Pb 0.08127917328716 0.23353159928512 0.58523304221110 207.200 > 17 19 Pb 0.23353159928512 0.91872082671283 0.41476695778890 207.200 > 19 20 Pb 0.23353159928512 0.91872082671283 0.91476695778890 207.200 > 19 21 Pb 0.85973189629193 0.05652275980831 0.17629426158726 207.200 > 21 22 Pb 0.85973189629193 0.05652275980831 0.67629426158726 207.200 > 21 23 Pb 0.73353159928512 0.41872082671284 0.08523304221110 207.200 > 23 24 Pb 0.73353159928512 0.41872082671284 0.58523304221110 207.200 > 23 25 Pb 0.41872082671284 0.26646840071488 0.41476695778890 207.200 > 25 26 Pb 0.41872082671284 0.26646840071488 0.91476695778890 207.200 > 25 27 Pb 0.14026810370807 0.94347724019169 0.17629426158726 207.200 > 27 28 Pb 0.14026810370807 0.94347724019169 0.67629426158726 207.200 > 27 29 Pb 0.55652275980831 0.64026810370807 0.17629426158726 207.200 > 29 30 Pb 0.55652275980831 0.64026810370807 0.67629426158726 207.200 > 29 31 Pb 0.26646840071488 0.58127917328717 0.08523304221110 207.200 > 31 32 Pb 0.26646840071488 0.58127917328717 0.58523304221110 207.200 > 31 33 Pb 0.94347724019169 0.85973189629193 0.32370573841274 207.200 > 33 34 Pb 0.94347724019169 0.85973189629193 0.82370573841274 207.200 > 33 35 Pb 0.76646840071488 0.08127917328716 0.41476695778890 207.200 > 35 36 Pb 0.76646840071488 0.08127917328716 0.91476695778890 207.200 > 35 37 Br 0.11721920869950 0.70982923587769 0.44256191416069 79.904 > 37 38 Br 0.11721920869950 0.70982923587769 0.94256191416069 79.904 > 37 39 Br 0.38278079130050 0.79017076412231 0.05743808583931 79.904 > 39 40 Br 0.38278079130050 0.79017076412231 0.55743808583931 79.904 > 39 41 Br 0.70982923587769 0.88278079130050 0.05743808583931 79.904 > 41 42 Br 0.70982923587769 0.88278079130050 0.55743808583931 79.904 > 41 43 Br 0.68182975535066 0.88224331267115 0.29827238901794 79.904 > 43 44 Br 0.68182975535066 0.88224331267115 0.79827238901794 79.904 > 43 45 Br 0.81817024464934 0.61775668732885 0.20172761098206 79.904 > 45 46 Br 0.81817024464934 0.61775668732885 0.70172761098206 79.904 > 45 47 Br 0.88224331267115 0.31817024464934 0.20172761098206 79.904 > 47 48 Br 0.88224331267115 0.31817024464934 0.70172761098206 79.904 > 47 49 Br 0.61721920869950 0.20982923587770 0.05743808583931 79.904 > 49 50 Br 0.61721920869950 0.20982923587770 0.55743808583931 79.904 > 49 51 Br 0.29017076412231 0.11721920869950 0.05743808583931 79.904 > 51 52 Br 0.29017076412231 0.11721920869950 0.55743808583931 79.904 > 51 53 Br 0.31817024464934 0.11775668732885 0.29827238901794 79.904 > 53 54 Br 0.31817024464934 0.11775668732885 0.79827238901794 79.904 > 53 55 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 55 56 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 55 57 Br 0.20982923587770 0.38278079130050 0.44256191416069 79.904 > 57 58 Br 0.20982923587770 0.38278079130050 0.94256191416069 79.904 > 57 59 Br 0.18182975535066 0.38224331267116 0.20172761098206 79.904 > 59 60 Br 0.18182975535066 0.38224331267116 0.70172761098206 79.904 > 59 61 Br 0.79017076412231 0.61721920869950 0.44256191416069 79.904 > 61 62 Br 0.79017076412231 0.61721920869950 0.94256191416069 79.904 > 61 63 Br 0.61775668732885 0.18182975535066 0.29827238901794 79.904 > 63 64 Br 0.61775668732885 0.18182975535066 0.79827238901794 79.904 > 63 65 Br 0.11775668732885 0.68182975535066 0.20172761098206 79.904 > 65 66 Br 0.11775668732885 0.68182975535066 0.70172761098206 79.904 > 65 67 Br 0.88278079130050 0.29017076412231 0.44256191416069 79.904 > 67 68 Br 0.88278079130050 0.29017076412231 0.94256191416069 79.904 > 67 69 Br 0.38224331267116 0.81817024464934 0.29827238901794 79.904 > 69 70 Br 0.38224331267116 0.81817024464934 0.79827238901794 79.904 > 69 71 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 71 72 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 71 73 O 0.45364300406329 0.39141610905124 0.31493470965636 15.999 > 73 74 O 0.45364300406329 0.39141610905124 0.81493470965636 15.999 > 73 75 O 0.39141610905124 0.54635699593671 0.18506529034364 15.999 > 75 76 O 0.39141610905124 0.54635699593671 0.68506529034364 15.999 > 75 77 O 0.95364300406329 0.89141610905124 0.18506529034364 15.999 > 77 78 O 0.95364300406329 0.89141610905124 0.68506529034364 15.999 > 77 79 O 0.89141610905124 0.04635699593671 0.31493470965636 15.999 > 79 80 O 0.89141610905124 0.04635699593671 0.81493470965636 15.999 > 79 81 O 0.10858389094876 0.95364300406329 0.31493470965636 15.999 > 81 82 O 0.10858389094876 0.95364300406329 0.81493470965636 15.999 > 81 83 O 0.60858389094876 0.45364300406329 0.18506529034364 15.999 > 83 84 O 0.60858389094876 0.45364300406329 0.68506529034364 15.999 > 83 85 O 0.54635699593671 0.60858389094876 0.31493470965636 15.999 > 85 86 O 0.54635699593671 0.60858389094876 0.81493470965636 15.999 > 85 87 O 0.04635699593671 0.10858389094876 0.18506529034364 15.999 > 87 88 O 0.04635699593671 0.10858389094876 0.68506529034364 15.999 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6645949 0.0000009 0.0000000 -0.0000009 5.6645949 0.0000000 0.0000000 0.0000000 5.6989106 -------------------------- Born effective charges -------------------------- 1 Tl 2.1819974 -0.0718475 0.0000000 0.0718475 2.1819974 0.0000000 0.0000000 0.0000000 2.0517143 2 Tl 2.1819974 -0.0718475 0.0000000 0.0718475 2.1819974 0.0000000 0.0000000 0.0000000 2.0517143 3 Pb 3.1995343 0.5040307 0.4404242 0.3301455 3.4267153 -0.0760520 0.2829988 0.2533802 3.4113371 4 Pb 3.1651179 0.0915532 -0.2366390 0.1706925 2.8481895 0.0993729 -0.0664602 0.1262369 3.1135055 5 Pb 3.1995343 0.5040307 0.4404242 0.3301455 3.4267153 -0.0760520 0.2829988 0.2533802 3.4113371 6 Pb 2.8481895 -0.1706925 0.0993729 -0.0915532 3.1651179 0.2366390 0.1262369 0.0664602 3.1135055 7 Pb 2.8481895 -0.1706925 -0.0993729 -0.0915532 3.1651179 -0.2366390 -0.1262369 -0.0664602 3.1135055 8 Pb 3.1651179 0.0915532 -0.2366390 0.1706925 2.8481895 0.0993729 -0.0664602 0.1262369 3.1135055 9 Pb 3.1995343 0.5040307 -0.4404242 0.3301455 3.4267153 0.0760520 -0.2829988 -0.2533802 3.4113371 10 Pb 3.4267153 -0.3301455 -0.0760520 -0.5040307 3.1995343 -0.4404242 0.2533802 -0.2829988 3.4113371 11 Pb 2.8481895 -0.1706925 0.0993729 -0.0915532 3.1651179 0.2366390 0.1262369 0.0664602 3.1135055 12 Pb 3.4267153 -0.3301455 0.0760520 -0.5040307 3.1995343 0.4404242 -0.2533802 0.2829988 3.4113371 13 Pb 3.1995343 0.5040307 -0.4404242 0.3301455 3.4267153 0.0760520 -0.2829988 -0.2533802 3.4113371 14 Pb 2.8481895 -0.1706925 -0.0993729 -0.0915532 3.1651179 -0.2366390 -0.1262369 -0.0664602 3.1135055 15 Pb 3.1651179 0.0915532 0.2366390 0.1706925 2.8481895 -0.0993729 0.0664602 -0.1262369 3.1135055 16 Pb 3.4267153 -0.3301455 -0.0760520 -0.5040307 3.1995343 -0.4404242 0.2533802 -0.2829988 3.4113371 17 Pb 3.1651179 0.0915532 0.2366390 0.1706925 2.8481895 -0.0993729 0.0664602 -0.1262369 3.1135055 18 Pb 3.4267153 -0.3301455 0.0760520 -0.5040307 3.1995343 0.4404242 -0.2533802 0.2829988 3.4113371 19 Br -1.7336833 -0.0985548 -0.0739419 -0.2018457 -2.1077117 0.2674155 -0.1128403 0.2492018 -1.5674222 20 Br -1.7336833 -0.0985548 -0.0739419 -0.2018457 -2.1077117 0.2674155 -0.1128403 0.2492018 -1.5674222 21 Br -2.1077117 0.2018457 -0.2674155 0.0985548 -1.7336833 -0.0739419 -0.2492018 -0.1128403 -1.5674222 22 Br -1.9298290 -0.6293080 -0.0399687 -0.6931714 -1.9618282 0.4576462 0.0458064 0.4232988 -1.5220256 23 Br -1.9298290 -0.6293080 -0.0399687 -0.6931714 -1.9618282 0.4576462 0.0458064 0.4232988 -1.5220256 24 Br -1.9618282 0.6931714 -0.4576462 0.6293080 -1.9298290 -0.0399687 -0.4232988 0.0458064 -1.5220256 25 Br -1.7336833 -0.0985548 0.0739419 -0.2018457 -2.1077117 -0.2674155 0.1128403 -0.2492018 -1.5674222 26 Br -2.1077117 0.2018457 0.2674155 0.0985548 -1.7336833 0.0739419 0.2492018 0.1128403 -1.5674222 27 Br -1.9298290 -0.6293080 0.0399687 -0.6931714 -1.9618282 -0.4576462 -0.0458064 -0.4232988 -1.5220256 28 Br -1.7999689 -0.1287729 0.0000000 0.1287729 -1.7999689 0.0000000 0.0000000 0.0000000 -2.6519624 29 Br -2.1077117 0.2018457 0.2674155 0.0985548 -1.7336833 0.0739419 0.2492018 0.1128403 -1.5674222 30 Br -1.9298290 -0.6293080 0.0399687 -0.6931714 -1.9618282 -0.4576462 -0.0458064 -0.4232988 -1.5220256 31 Br -2.1077117 0.2018457 -0.2674155 0.0985548 -1.7336833 -0.0739419 -0.2492018 -0.1128403 -1.5674222 32 Br -1.9618282 0.6931714 -0.4576462 0.6293080 -1.9298290 -0.0399687 -0.4232988 0.0458064 -1.5220256 33 Br -1.9618282 0.6931714 0.4576462 0.6293080 -1.9298290 0.0399687 0.4232988 -0.0458064 -1.5220256 34 Br -1.7336833 -0.0985548 0.0739419 -0.2018457 -2.1077117 -0.2674155 0.1128403 -0.2492018 -1.5674222 35 Br -1.9618282 0.6931714 0.4576462 0.6293080 -1.9298290 0.0399687 0.4232988 -0.0458064 -1.5220256 36 Br -1.7999689 -0.1287729 0.0000000 0.1287729 -1.7999689 0.0000000 0.0000000 0.0000000 -2.6519624 37 O -2.2716499 -0.0722721 0.4785062 0.0893179 -2.8258692 0.4953395 0.0604436 0.5250963 -3.2853328 38 O -2.8258692 -0.0893179 -0.4953395 0.0722721 -2.2716499 0.4785062 -0.5250963 0.0604436 -3.2853328 39 O -2.2716499 -0.0722721 -0.4785062 0.0893179 -2.8258692 -0.4953395 -0.0604436 -0.5250963 -3.2853328 40 O -2.8258692 -0.0893179 0.4953395 0.0722721 -2.2716499 -0.4785062 0.5250963 -0.0604436 -3.2853328 41 O -2.8258692 -0.0893179 -0.4953395 0.0722721 -2.2716499 0.4785062 -0.5250963 0.0604436 -3.2853328 42 O -2.8258692 -0.0893179 0.4953395 0.0722721 -2.2716499 -0.4785062 0.5250963 -0.0604436 -3.2853328 43 O -2.2716499 -0.0722721 -0.4785062 0.0893179 -2.8258692 -0.4953395 -0.0604436 -0.5250963 -3.2853328 44 O -2.2716499 -0.0722721 0.4785062 0.0893179 -2.8258692 0.4953395 0.0604436 0.5250963 -3.2853328 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) --------------------------- 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 4 6 ] 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: 0.39, Number of G-points: 315, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.659 ( 0.000 0.000 0.000) 0.000 0.676 ( -0.000 0.000 -0.000) 0.000 0.711 ( 0.000 0.000 -0.000) 0.000 0.711 ( 0.000 0.000 0.000) 0.000 0.760 ( 0.000 0.000 -0.000) 0.000 0.775 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.815 ( -0.000 0.000 0.000) 0.000 0.847 ( 0.000 -0.000 0.000) 0.000 0.847 ( 0.000 0.000 0.000) 0.000 0.938 ( 0.000 0.000 0.000) 0.000 0.938 ( 0.000 0.000 0.000) 0.000 1.033 ( -0.000 -0.000 0.000) 0.000 1.083 ( 0.000 0.000 -0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.123 ( -0.000 0.000 0.000) 0.000 1.145 ( -0.000 0.000 -0.000) 0.000 1.145 ( -0.000 0.000 0.000) 0.000 1.164 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 -0.000 -0.000) 0.000 1.268 ( -0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 -0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 -0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 -0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 -0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 -0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 -0.000 -0.000) 0.000 1.907 ( 0.000 0.000 -0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 -0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 -0.000 0.000) 0.000 2.075 ( -0.000 0.000 -0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 -0.000) 0.000 2.134 ( -0.000 0.000 -0.000) 0.000 2.233 ( 0.000 -0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 -0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 -0.000) 0.000 2.335 ( -0.000 0.000 0.000) 0.000 2.335 ( -0.000 0.000 -0.000) 0.000 2.361 ( 0.000 -0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 -0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 -0.000) 0.000 2.468 ( -0.000 0.000 -0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 -0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 -0.000) 0.000 2.759 ( -0.000 0.000 0.000) 0.000 2.859 ( 0.000 -0.000 -0.000) 0.000 2.873 ( 0.000 -0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 -0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.019 ( -0.000 -0.000 0.000) 0.000 3.019 ( 0.000 0.000 -0.000) 0.000 3.080 ( 0.000 0.000 -0.000) 0.000 3.080 ( -0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 0.000 -0.000) 0.000 3.566 ( 0.000 0.000 -0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 -0.000 0.000) 0.000 3.584 ( 0.000 0.000 -0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.779 ( -0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 -0.000) 0.000 4.443 ( -0.000 0.000 0.000) 0.000 8.594 ( 0.000 0.000 -0.000) 0.000 8.602 ( -0.000 0.000 0.000) 0.000 8.789 ( 0.000 0.000 0.000) 0.000 8.789 ( 0.000 0.000 0.000) 0.000 8.825 ( 0.000 -0.000 0.000) 0.000 8.825 ( 0.000 0.000 0.000) 0.000 9.299 ( 0.000 0.000 0.000) 0.000 9.346 ( 0.000 0.000 -0.000) 0.000 10.537 ( 0.000 0.000 0.000) 0.000 10.537 ( 0.000 0.000 0.000) 0.000 10.540 ( -0.000 0.000 -0.000) 0.000 10.570 ( -0.000 -0.000 0.000) 0.000 11.060 ( -0.000 0.000 0.000) 0.000 11.060 ( 0.000 0.000 0.000) 0.000 11.548 ( -0.000 -0.000 0.000) 0.000 11.648 ( 0.000 0.000 0.000) 0.000 12.029 ( -0.000 0.000 -0.000) 0.000 12.220 ( 0.000 0.000 -0.000) 0.000 12.753 ( -0.000 0.000 -0.000) 0.000 12.753 ( 0.000 0.000 0.000) 0.000 12.802 ( -0.000 0.000 0.000) 0.000 12.802 ( 0.000 0.000 0.000) 0.000 14.326 ( 0.000 0.000 0.000) 0.000 14.416 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.152 ( 8.689 -0.463 0.000) 8.701 0.226 ( 10.841 -0.179 0.000) 10.842 0.398 ( 16.698 0.454 0.000) 16.704 0.562 ( -6.779 0.972 0.000) 6.848 0.598 ( -6.120 0.209 0.000) 6.124 0.691 ( -2.670 1.163 0.000) 2.912 0.708 ( -2.503 -0.817 0.000) 2.633 0.723 ( 0.871 -1.940 0.000) 2.126 0.759 ( 1.311 -1.004 0.000) 1.651 0.826 ( 0.284 0.883 0.000) 0.928 0.865 ( 1.442 3.780 0.000) 4.046 0.893 ( 2.534 0.533 0.000) 2.590 0.906 ( 2.644 -2.506 0.000) 3.643 0.930 ( -2.549 -0.520 0.000) 2.601 0.966 ( 1.704 -0.809 0.000) 1.886 0.977 ( -2.715 -1.008 0.000) 2.896 1.018 ( -4.831 3.161 0.000) 5.773 1.041 ( -3.035 -3.251 0.000) 4.447 1.073 ( -2.790 -2.837 0.000) 3.980 1.126 ( -0.708 4.051 0.000) 4.113 1.143 ( -1.507 1.227 0.000) 1.943 1.167 ( -1.235 0.053 0.000) 1.237 1.201 ( 0.891 -0.638 0.000) 1.096 1.240 ( 2.827 -0.548 0.000) 2.880 1.250 ( -0.612 -1.321 0.000) 1.456 1.271 ( 0.273 0.131 0.000) 0.303 1.296 ( 0.413 0.644 0.000) 0.765 1.336 ( 1.025 1.511 0.000) 1.826 1.352 ( 1.680 -1.435 0.000) 2.209 1.370 ( -0.310 -0.466 0.000) 0.559 1.391 ( -2.732 2.433 0.000) 3.658 1.454 ( -0.913 -0.957 0.000) 1.322 1.521 ( 0.024 -1.095 0.000) 1.095 1.535 ( -2.126 0.133 0.000) 2.131 1.540 ( -1.693 -1.528 0.000) 2.280 1.591 ( -1.075 4.499 0.000) 4.625 1.596 ( -1.410 -2.097 0.000) 2.527 1.672 ( -2.787 2.571 0.000) 3.792 1.711 ( 1.975 -2.738 0.000) 3.376 1.722 ( 0.195 0.426 0.000) 0.468 1.742 ( 2.267 0.877 0.000) 2.430 1.753 ( 1.656 -1.391 0.000) 2.163 1.794 ( 2.528 -0.778 0.000) 2.645 1.845 ( 1.013 -0.742 0.000) 1.256 1.847 ( -2.104 0.237 0.000) 2.118 1.882 ( -2.196 2.176 0.000) 3.091 1.915 ( 0.178 -1.003 0.000) 1.019 1.968 ( -0.140 -0.761 0.000) 0.774 1.974 ( -2.355 0.966 0.000) 2.545 2.013 ( -0.144 0.152 0.000) 0.210 2.020 ( -3.073 -0.153 0.000) 3.076 2.026 ( 0.935 -4.422 0.000) 4.519 2.066 ( -1.113 -1.066 0.000) 1.541 2.086 ( 1.010 1.922 0.000) 2.171 2.088 ( 0.061 0.657 0.000) 0.660 2.131 ( -0.574 -1.642 0.000) 1.740 2.135 ( 3.788 0.500 0.000) 3.820 2.152 ( 0.502 2.168 0.000) 2.226 2.189 ( -2.073 0.390 0.000) 2.110 2.226 ( -1.037 -2.062 0.000) 2.308 2.246 ( -1.229 3.150 0.000) 3.382 2.250 ( -1.071 -0.149 0.000) 1.081 2.278 ( -0.917 -0.694 0.000) 1.150 2.314 ( -1.793 0.655 0.000) 1.909 2.340 ( 3.161 1.496 0.000) 3.497 2.345 ( 2.036 0.722 0.000) 2.160 2.369 ( 0.420 -0.404 0.000) 0.582 2.397 ( 0.296 -0.454 0.000) 0.542 2.441 ( 1.454 -0.148 0.000) 1.462 2.447 ( -0.099 0.135 0.000) 0.168 2.486 ( 1.114 -3.648 0.000) 3.815 2.498 ( 1.940 1.280 0.000) 2.324 2.526 ( 2.983 1.968 0.000) 3.574 2.559 ( 0.660 0.667 0.000) 0.938 2.583 ( 1.808 -2.230 0.000) 2.871 2.587 ( -0.225 0.252 0.000) 0.337 2.620 ( -0.802 -0.316 0.000) 0.862 2.637 ( 5.638 1.875 0.000) 5.942 2.698 ( -3.118 -2.531 0.000) 4.016 2.759 ( 1.553 0.102 0.000) 1.556 2.783 ( 0.088 -0.022 0.000) 0.090 2.845 ( -1.331 0.657 0.000) 1.484 2.855 ( -0.994 -0.577 0.000) 1.149 2.901 ( -0.101 0.761 0.000) 0.767 2.922 ( 0.657 -1.095 0.000) 1.277 3.006 ( -0.265 -0.690 0.000) 0.739 3.027 ( 0.917 2.452 0.000) 2.618 3.077 ( -0.405 -0.743 0.000) 0.846 3.099 ( 1.680 0.813 0.000) 1.867 3.164 ( -1.230 -0.603 0.000) 1.370 3.281 ( 4.992 -0.041 0.000) 4.992 3.390 ( 0.467 -0.058 0.000) 0.470 3.420 ( 1.368 -1.678 0.000) 2.165 3.509 ( -3.478 0.210 0.000) 3.485 3.565 ( -1.817 0.981 0.000) 2.065 3.570 ( 0.021 0.246 0.000) 0.247 3.639 ( -4.427 0.034 0.000) 4.428 3.658 ( 2.924 -1.287 0.000) 3.194 3.710 ( -3.219 0.006 0.000) 3.219 3.756 ( 0.491 -0.476 0.000) 0.684 3.764 ( -0.353 -0.616 0.000) 0.710 3.775 ( -1.791 0.999 0.000) 2.051 3.783 ( 0.939 0.797 0.000) 1.232 3.810 ( 0.911 0.559 0.000) 1.068 4.114 ( 0.267 -0.144 0.000) 0.303 4.149 ( -0.713 0.341 0.000) 0.791 4.364 ( 1.297 0.002 0.000) 1.297 4.428 ( -1.288 -0.008 0.000) 1.288 8.594 ( 0.026 -0.000 0.000) 0.026 8.600 ( -0.201 0.001 0.000) 0.201 8.795 ( 0.491 -0.125 0.000) 0.507 8.820 ( -0.501 -0.118 0.000) 0.515 8.835 ( 0.914 0.159 0.000) 0.928 8.880 ( -0.799 -0.029 0.000) 0.800 9.305 ( 0.524 -0.130 0.000) 0.540 9.338 ( -0.745 0.634 0.000) 0.978 10.544 ( 0.376 -0.003 0.000) 0.376 10.564 ( -0.345 -0.003 0.000) 0.345 10.607 ( 6.370 -0.818 0.000) 6.423 10.973 ( -7.841 0.755 0.000) 7.877 11.128 ( 6.138 -0.839 0.000) 6.195 11.412 ( -5.202 1.667 0.000) 5.463 11.568 ( 1.755 0.036 0.000) 1.755 11.641 ( -0.920 -0.659 0.000) 1.132 12.060 ( 2.816 -0.405 0.000) 2.845 12.196 ( -2.320 0.103 0.000) 2.322 12.759 ( 0.606 1.285 0.000) 1.421 12.770 ( 1.633 -1.278 0.000) 2.073 12.794 ( -0.710 -1.637 0.000) 1.784 12.859 ( -1.780 1.516 0.000) 2.338 14.340 ( 1.331 0.001 0.000) 1.331 14.404 ( -1.142 -0.001 0.000) 1.142 ======================= Grid point 2 (3/24) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( -9.486 1.810 0.000) 9.657 0.347 ( 9.486 -1.810 0.000) 9.657 0.439 ( -8.878 1.356 0.000) 8.981 0.439 ( 8.878 -1.356 0.000) 8.981 0.669 ( -0.841 -0.519 0.000) 0.988 0.669 ( 0.841 0.519 0.000) 0.988 0.695 ( -6.673 -3.414 0.000) 7.496 0.695 ( 6.673 3.414 0.000) 7.496 0.802 ( -2.480 -0.163 0.000) 2.486 0.802 ( 2.480 0.163 0.000) 2.486 0.885 ( -0.046 -2.233 0.000) 2.233 0.885 ( 0.046 2.233 0.000) 2.233 0.918 ( -0.678 -2.406 0.000) 2.500 0.918 ( 0.678 2.406 0.000) 2.500 0.945 ( 0.277 -2.909 0.000) 2.922 0.945 ( -0.277 2.909 0.000) 2.922 0.993 ( 1.206 -2.019 0.000) 2.352 0.993 ( -1.206 2.019 0.000) 2.352 1.094 ( -3.519 1.495 0.000) 3.823 1.094 ( 3.519 -1.495 0.000) 3.823 1.115 ( -0.673 -3.245 0.000) 3.314 1.115 ( 0.673 3.245 0.000) 3.314 1.227 ( 1.529 -0.952 0.000) 1.801 1.227 ( -1.529 0.952 0.000) 1.801 1.285 ( 1.324 -0.720 0.000) 1.508 1.285 ( -1.324 0.720 0.000) 1.508 1.323 ( -3.355 1.674 0.000) 3.750 1.323 ( 3.355 -1.674 0.000) 3.750 1.359 ( -1.040 -1.023 0.000) 1.459 1.359 ( 1.040 1.023 0.000) 1.459 1.407 ( 3.132 -2.127 0.000) 3.786 1.407 ( -3.132 2.127 0.000) 3.786 1.505 ( -0.007 -1.872 0.000) 1.872 1.505 ( 0.007 1.872 0.000) 1.872 1.562 ( -2.154 -3.220 0.000) 3.875 1.562 ( 2.154 3.220 0.000) 3.875 1.604 ( -2.445 1.145 0.000) 2.700 1.604 ( 2.445 -1.145 0.000) 2.700 1.725 ( -0.040 -0.791 0.000) 0.792 1.725 ( 0.040 0.791 0.000) 0.792 1.784 ( -1.156 -0.382 0.000) 1.218 1.784 ( 1.156 0.382 0.000) 1.218 1.825 ( -2.583 -0.278 0.000) 2.598 1.825 ( 2.583 0.278 0.000) 2.598 1.849 ( 1.518 -1.286 0.000) 1.989 1.849 ( -1.518 1.286 0.000) 1.989 1.932 ( 2.167 -1.544 0.000) 2.661 1.932 ( -2.167 1.544 0.000) 2.661 1.974 ( 0.688 -0.406 0.000) 0.799 1.974 ( -0.688 0.406 0.000) 0.799 2.025 ( -2.066 -2.022 0.000) 2.890 2.025 ( 2.066 2.022 0.000) 2.890 2.069 ( 2.167 -3.415 0.000) 4.044 2.069 ( -2.167 3.415 0.000) 4.044 2.103 ( -1.391 -0.133 0.000) 1.397 2.103 ( 1.391 0.133 0.000) 1.397 2.154 ( -0.862 -0.524 0.000) 1.009 2.154 ( 0.862 0.524 0.000) 1.009 2.217 ( -2.014 0.763 0.000) 2.154 2.217 ( 2.014 -0.763 0.000) 2.154 2.243 ( -1.045 -0.260 0.000) 1.077 2.243 ( 1.045 0.260 0.000) 1.077 2.269 ( 2.333 -1.415 0.000) 2.728 2.269 ( -2.333 1.415 0.000) 2.728 2.368 ( -0.266 -1.485 0.000) 1.508 2.368 ( 0.266 1.485 0.000) 1.508 2.386 ( -1.180 -2.402 0.000) 2.676 2.386 ( 1.180 2.402 0.000) 2.676 2.458 ( -0.586 -0.642 0.000) 0.869 2.458 ( 0.586 0.642 0.000) 0.869 2.506 ( 1.088 -3.173 0.000) 3.354 2.506 ( -1.088 3.173 0.000) 3.354 2.579 ( 0.887 -1.120 0.000) 1.429 2.579 ( -0.887 1.120 0.000) 1.429 2.590 ( -2.392 -2.243 0.000) 3.279 2.590 ( 2.392 2.243 0.000) 3.279 2.629 ( -3.089 -1.066 0.000) 3.268 2.629 ( 3.089 1.066 0.000) 3.268 2.736 ( -3.772 -0.878 0.000) 3.873 2.736 ( 3.772 0.878 0.000) 3.873 2.810 ( -2.784 -0.384 0.000) 2.810 2.810 ( 2.784 0.384 0.000) 2.810 2.863 ( -1.895 0.214 0.000) 1.908 2.863 ( 1.895 -0.214 0.000) 1.908 2.975 ( 2.620 -1.607 0.000) 3.074 2.975 ( -2.620 1.607 0.000) 3.074 3.057 ( -1.508 -1.004 0.000) 1.812 3.057 ( 1.508 1.004 0.000) 1.812 3.136 ( -1.682 -1.092 0.000) 2.005 3.136 ( 1.682 1.092 0.000) 2.005 3.372 ( -3.008 -0.584 0.000) 3.064 3.372 ( 3.008 0.584 0.000) 3.064 3.463 ( 1.970 -3.187 0.000) 3.747 3.463 ( -1.970 3.187 0.000) 3.747 3.535 ( -0.815 0.236 0.000) 0.848 3.535 ( 0.815 -0.236 0.000) 0.848 3.632 ( -2.853 -0.898 0.000) 2.991 3.632 ( 2.853 0.898 0.000) 2.991 3.723 ( 2.874 -2.542 0.000) 3.837 3.723 ( -2.874 2.542 0.000) 3.837 3.760 ( -0.135 -1.724 0.000) 1.729 3.760 ( 0.135 1.724 0.000) 1.729 3.808 ( -0.957 0.042 0.000) 0.958 3.808 ( 0.957 -0.042 0.000) 0.958 4.129 ( -1.048 0.443 0.000) 1.137 4.129 ( 1.048 -0.443 0.000) 1.137 4.396 ( -1.731 -0.013 0.000) 1.731 4.396 ( 1.731 0.013 0.000) 1.731 8.596 ( -0.147 0.001 0.000) 0.147 8.596 ( 0.147 -0.001 0.000) 0.147 8.807 ( -0.686 0.028 0.000) 0.686 8.807 ( 0.686 -0.028 0.000) 0.686 8.858 ( -1.205 -0.130 0.000) 1.212 8.858 ( 1.205 0.130 0.000) 1.212 9.320 ( 0.910 -0.563 0.000) 1.071 9.320 ( -0.910 0.563 0.000) 1.071 10.554 ( -0.569 0.012 0.000) 0.569 10.554 ( 0.569 -0.012 0.000) 0.569 10.781 ( -9.877 1.080 0.000) 9.935 10.781 ( 9.877 -1.080 0.000) 9.935 11.277 ( -7.584 1.545 0.000) 7.739 11.277 ( 7.584 -1.545 0.000) 7.739 11.609 ( -2.062 -0.263 0.000) 2.079 11.609 ( 2.062 0.263 0.000) 2.079 12.131 ( -3.718 0.413 0.000) 3.741 12.131 ( 3.718 -0.413 0.000) 3.741 12.776 ( -0.953 -2.077 0.000) 2.285 12.776 ( 0.953 2.077 0.000) 2.285 12.814 ( 2.413 -2.001 0.000) 3.135 12.814 ( -2.413 2.001 0.000) 3.135 14.373 ( -1.744 -0.003 0.000) 1.744 14.373 ( 1.744 0.003 0.000) 1.744 ======================= Grid point 6 (4/24) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.044 ( 3.752 0.934 0.000) 3.867 0.198 ( 4.489 5.555 0.000) 7.142 0.505 ( -4.793 -5.076 0.000) 6.981 0.547 ( -9.051 -8.696 0.000) 12.552 0.614 ( 12.350 9.583 0.000) 15.632 0.636 ( 1.801 -0.950 0.000) 2.036 0.660 ( -2.754 -2.040 0.000) 3.427 0.694 ( -4.698 0.113 0.000) 4.699 0.783 ( 2.022 1.820 0.000) 2.720 0.843 ( 0.237 1.188 0.000) 1.211 0.847 ( 1.595 -1.856 0.000) 2.447 0.869 ( -0.659 -2.378 0.000) 2.468 0.914 ( -4.123 -2.547 0.000) 4.847 0.926 ( -0.906 0.236 0.000) 0.936 0.943 ( -0.764 -0.475 0.000) 0.900 0.990 ( -1.247 2.857 0.000) 3.118 0.993 ( -0.442 -0.474 0.000) 0.648 1.055 ( 0.356 0.703 0.000) 0.787 1.102 ( -1.177 0.816 0.000) 1.432 1.122 ( 2.237 -1.223 0.000) 2.549 1.145 ( -1.329 -2.467 0.000) 2.803 1.147 ( 2.548 -1.096 0.000) 2.773 1.220 ( 0.198 1.086 0.000) 1.103 1.228 ( -2.238 0.033 0.000) 2.238 1.269 ( 1.207 2.915 0.000) 3.155 1.274 ( -0.173 0.053 0.000) 0.181 1.288 ( 0.507 -0.439 0.000) 0.670 1.335 ( 1.021 0.663 0.000) 1.217 1.342 ( -0.880 -2.401 0.000) 2.557 1.392 ( 1.906 2.716 0.000) 3.318 1.406 ( 2.216 -1.687 0.000) 2.784 1.422 ( -2.555 -1.349 0.000) 2.889 1.492 ( -1.784 -0.890 0.000) 1.994 1.525 ( -0.398 -1.367 0.000) 1.423 1.535 ( -1.258 1.616 0.000) 2.047 1.563 ( -3.762 -0.547 0.000) 3.802 1.623 ( 3.651 -3.966 0.000) 5.390 1.685 ( 1.972 -3.479 0.000) 3.999 1.686 ( -3.163 3.121 0.000) 4.443 1.699 ( -3.562 -0.354 0.000) 3.579 1.739 ( 0.041 -0.865 0.000) 0.866 1.752 ( -0.060 0.106 0.000) 0.122 1.804 ( -0.075 2.185 0.000) 2.187 1.824 ( -0.313 -0.899 0.000) 0.952 1.830 ( -0.424 -0.399 0.000) 0.582 1.874 ( 1.320 1.195 0.000) 1.780 1.932 ( -0.771 -2.798 0.000) 2.903 1.962 ( 0.292 -2.169 0.000) 2.189 1.973 ( -1.281 1.179 0.000) 1.741 1.997 ( -2.502 -1.823 0.000) 3.095 2.009 ( 0.213 2.437 0.000) 2.446 2.032 ( 1.051 1.226 0.000) 1.615 2.046 ( -1.379 0.352 0.000) 1.424 2.096 ( 0.842 0.100 0.000) 0.848 2.116 ( -0.276 1.168 0.000) 1.200 2.128 ( 0.113 -1.130 0.000) 1.136 2.168 ( -2.143 0.216 0.000) 2.154 2.170 ( 1.393 1.310 0.000) 1.912 2.199 ( -0.405 1.129 0.000) 1.200 2.201 ( 2.417 -0.968 0.000) 2.604 2.204 ( 1.133 -1.548 0.000) 1.919 2.297 ( 1.677 -1.639 0.000) 2.345 2.301 ( -0.696 2.290 0.000) 2.393 2.306 ( 0.992 -1.197 0.000) 1.554 2.324 ( -1.280 0.044 0.000) 1.281 2.340 ( 2.434 -0.939 0.000) 2.609 2.365 ( 0.053 1.875 0.000) 1.875 2.419 ( -1.919 0.902 0.000) 2.120 2.440 ( 2.761 0.446 0.000) 2.797 2.442 ( 0.595 0.933 0.000) 1.106 2.502 ( 0.836 -1.340 0.000) 1.580 2.504 ( -0.311 2.739 0.000) 2.756 2.547 ( 0.126 0.683 0.000) 0.695 2.558 ( 0.719 -0.160 0.000) 0.736 2.574 ( -0.810 -1.127 0.000) 1.388 2.611 ( -1.126 -0.624 0.000) 1.287 2.629 ( 2.584 4.849 0.000) 5.495 2.663 ( 4.530 0.663 0.000) 4.579 2.706 ( -1.706 1.404 0.000) 2.209 2.774 ( -0.374 0.552 0.000) 0.666 2.784 ( 2.416 2.014 0.000) 3.145 2.831 ( -1.065 -1.852 0.000) 2.136 2.870 ( -0.646 0.009 0.000) 0.646 2.885 ( -1.725 -2.302 0.000) 2.877 2.948 ( 2.052 3.667 0.000) 4.202 3.008 ( 0.810 0.730 0.000) 1.090 3.052 ( 2.186 -1.324 0.000) 2.556 3.072 ( -1.104 -0.049 0.000) 1.106 3.122 ( 2.524 1.309 0.000) 2.843 3.169 ( -0.274 1.167 0.000) 1.199 3.293 ( 2.178 2.397 0.000) 3.239 3.395 ( 0.107 0.438 0.000) 0.451 3.426 ( -0.485 2.411 0.000) 2.460 3.468 ( -1.786 -2.975 0.000) 3.469 3.567 ( -0.450 -2.498 0.000) 2.538 3.574 ( -1.453 -1.840 0.000) 2.345 3.626 ( -0.528 -0.583 0.000) 0.786 3.667 ( -0.517 2.660 0.000) 2.709 3.689 ( -2.311 -1.952 0.000) 3.025 3.698 ( -1.662 -2.088 0.000) 2.669 3.739 ( 0.182 -0.241 0.000) 0.302 3.809 ( 0.625 -0.554 0.000) 0.835 3.816 ( 2.351 1.599 0.000) 2.843 3.846 ( 1.240 1.194 0.000) 1.721 4.091 ( -2.215 -2.856 0.000) 3.615 4.100 ( -1.416 -0.978 0.000) 1.721 4.369 ( 0.598 0.607 0.000) 0.852 4.414 ( -1.211 -1.197 0.000) 1.703 8.595 ( 0.077 0.078 0.000) 0.109 8.599 ( -0.070 -0.071 0.000) 0.100 8.797 ( 0.194 0.397 0.000) 0.442 8.823 ( -0.698 0.099 0.000) 0.705 8.829 ( 0.492 -0.419 0.000) 0.646 8.860 ( -1.120 -1.103 0.000) 1.572 9.313 ( 0.623 1.011 0.000) 1.187 9.346 ( 0.482 -0.502 0.000) 0.696 10.545 ( -0.141 0.698 0.000) 0.712 10.546 ( 0.259 0.270 0.000) 0.374 10.565 ( -0.341 -0.062 0.000) 0.346 10.830 ( -9.105 -9.922 0.000) 13.466 11.263 ( 8.130 9.242 0.000) 12.309 11.492 ( 2.474 -0.376 0.000) 2.503 11.579 ( 1.168 1.026 0.000) 1.554 11.637 ( -1.432 -0.130 0.000) 1.438 12.050 ( 0.573 1.371 0.000) 1.486 12.170 ( -2.265 -2.579 0.000) 3.432 12.746 ( 0.286 -0.528 0.000) 0.600 12.792 ( -2.564 0.041 0.000) 2.564 12.804 ( 1.682 2.462 0.000) 2.981 12.852 ( 1.110 -1.320 0.000) 1.725 14.350 ( 0.914 0.911 0.000) 1.291 14.395 ( -0.833 -0.830 0.000) 1.175 ======================= Grid point 7 (5/24) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( -7.771 -6.098 0.000) 9.878 0.290 ( 9.070 -7.633 0.000) 11.855 0.374 ( 2.625 -4.340 0.000) 5.072 0.375 ( -4.244 -2.859 0.000) 5.117 0.624 ( -0.312 -1.444 0.000) 1.478 0.637 ( -0.365 -1.424 0.000) 1.470 0.692 ( 1.831 0.486 0.000) 1.895 0.759 ( -5.108 -4.407 0.000) 6.746 0.792 ( 2.540 2.580 0.000) 3.620 0.824 ( 1.941 0.577 0.000) 2.024 0.833 ( -1.327 -0.270 0.000) 1.354 0.874 ( 0.217 -2.772 0.000) 2.780 0.903 ( -0.633 0.524 0.000) 0.822 0.927 ( 0.066 -0.086 0.000) 0.108 0.948 ( -3.093 -0.271 0.000) 3.105 0.955 ( 4.329 -1.298 0.000) 4.519 0.999 ( 4.142 5.393 0.000) 6.800 1.059 ( -4.123 -0.296 0.000) 4.133 1.087 ( 1.866 0.663 0.000) 1.980 1.088 ( -1.192 3.531 0.000) 3.726 1.141 ( -1.248 2.216 0.000) 2.543 1.169 ( -0.850 1.151 0.000) 1.431 1.221 ( 0.498 0.472 0.000) 0.686 1.235 ( 0.699 -0.787 0.000) 1.053 1.269 ( -0.137 -0.553 0.000) 0.569 1.277 ( 2.100 -0.637 0.000) 2.194 1.297 ( 0.189 -1.075 0.000) 1.091 1.321 ( -2.159 -1.893 0.000) 2.871 1.366 ( -2.408 0.991 0.000) 2.604 1.370 ( 2.348 -0.564 0.000) 2.414 1.406 ( -0.542 2.794 0.000) 2.846 1.435 ( -0.297 0.097 0.000) 0.312 1.498 ( -0.059 2.212 0.000) 2.212 1.500 ( -1.894 -1.919 0.000) 2.696 1.531 ( 3.066 -3.541 0.000) 4.684 1.550 ( 2.966 2.071 0.000) 3.618 1.602 ( -4.486 -1.099 0.000) 4.619 1.636 ( 0.051 1.528 0.000) 1.529 1.688 ( 1.302 -2.718 0.000) 3.014 1.715 ( 1.197 -2.112 0.000) 2.427 1.734 ( -1.701 -3.371 0.000) 3.776 1.737 ( 0.422 -3.340 0.000) 3.366 1.820 ( -0.954 0.435 0.000) 1.049 1.826 ( 0.500 0.799 0.000) 0.943 1.846 ( 3.108 0.433 0.000) 3.138 1.879 ( -3.417 -0.407 0.000) 3.441 1.910 ( 2.344 0.810 0.000) 2.481 1.935 ( -2.613 -0.590 0.000) 2.679 1.971 ( 0.754 -0.004 0.000) 0.754 1.979 ( 0.553 -0.360 0.000) 0.660 2.025 ( -0.696 1.250 0.000) 1.431 2.038 ( 1.636 0.697 0.000) 1.779 2.071 ( 2.156 0.247 0.000) 2.171 2.085 ( -2.227 -0.872 0.000) 2.392 2.117 ( 0.098 0.933 0.000) 0.938 2.139 ( -0.524 1.718 0.000) 1.797 2.148 ( 0.708 0.744 0.000) 1.027 2.151 ( 1.103 -1.191 0.000) 1.624 2.192 ( -1.105 -0.314 0.000) 1.148 2.206 ( -1.080 -0.869 0.000) 1.386 2.262 ( -3.251 2.287 0.000) 3.975 2.265 ( 2.685 1.119 0.000) 2.909 2.296 ( -1.114 0.528 0.000) 1.233 2.302 ( 1.598 2.854 0.000) 3.271 2.327 ( 0.322 -1.497 0.000) 1.531 2.363 ( -1.891 0.591 0.000) 1.981 2.387 ( -0.092 -0.096 0.000) 0.133 2.422 ( 2.278 -0.011 0.000) 2.278 2.451 ( 0.407 -1.618 0.000) 1.669 2.473 ( -1.515 -0.226 0.000) 1.532 2.478 ( -1.242 2.160 0.000) 2.492 2.506 ( 1.409 -1.651 0.000) 2.170 2.548 ( 1.121 -0.594 0.000) 1.269 2.564 ( -1.058 -0.333 0.000) 1.109 2.583 ( -1.106 -0.747 0.000) 1.335 2.589 ( 1.429 -1.004 0.000) 1.746 2.673 ( -1.283 4.746 0.000) 4.916 2.691 ( 2.247 2.756 0.000) 3.556 2.728 ( -3.803 0.353 0.000) 3.819 2.757 ( 4.425 1.135 0.000) 4.568 2.822 ( -1.232 -0.936 0.000) 1.547 2.829 ( -1.817 1.448 0.000) 2.323 2.842 ( 1.077 -1.763 0.000) 2.066 2.849 ( 0.680 -0.633 0.000) 0.929 2.998 ( 2.400 3.642 0.000) 4.361 3.016 ( -1.566 1.735 0.000) 2.337 3.043 ( -1.483 -0.386 0.000) 1.533 3.066 ( 0.196 -0.595 0.000) 0.627 3.151 ( -1.380 2.590 0.000) 2.935 3.168 ( 1.472 1.662 0.000) 2.220 3.362 ( -3.249 -0.332 0.000) 3.266 3.368 ( 3.990 -1.101 0.000) 4.140 3.427 ( 0.485 0.678 0.000) 0.833 3.478 ( 0.745 -1.630 0.000) 1.792 3.523 ( -1.556 -1.470 0.000) 2.140 3.531 ( -0.571 -1.092 0.000) 1.232 3.638 ( -1.335 1.018 0.000) 1.679 3.644 ( 1.904 -0.046 0.000) 1.905 3.673 ( 0.634 -1.658 0.000) 1.775 3.689 ( 0.142 -2.798 0.000) 2.802 3.770 ( 2.355 1.271 0.000) 2.676 3.782 ( -3.273 1.945 0.000) 3.807 3.840 ( -0.808 2.291 0.000) 2.429 3.850 ( 0.756 2.388 0.000) 2.505 4.074 ( -0.657 -4.043 0.000) 4.096 4.083 ( 0.585 -4.276 0.000) 4.316 4.388 ( -1.148 -0.512 0.000) 1.257 4.388 ( 1.159 -0.526 0.000) 1.273 8.597 ( -0.006 0.094 0.000) 0.094 8.597 ( 0.006 0.094 0.000) 0.094 8.808 ( 0.814 -0.057 0.000) 0.816 8.808 ( -0.648 -0.064 0.000) 0.651 8.840 ( -0.851 -1.053 0.000) 1.354 8.842 ( 0.717 -1.171 0.000) 1.373 9.329 ( 0.904 1.199 0.000) 1.501 9.338 ( -1.113 0.773 0.000) 1.355 10.553 ( 0.353 -0.034 0.000) 0.355 10.554 ( -0.376 -0.020 0.000) 0.377 10.639 ( 7.867 -7.579 0.000) 10.924 10.651 ( -7.731 -8.308 0.000) 11.348 11.414 ( 6.208 9.453 0.000) 11.309 11.437 ( -6.892 8.595 0.000) 11.017 11.605 ( -1.380 -0.151 0.000) 1.388 11.612 ( 1.834 -0.141 0.000) 1.840 12.101 ( 3.667 -1.838 0.000) 4.101 12.109 ( -3.471 -2.108 0.000) 4.060 12.752 ( -1.131 -0.503 0.000) 1.237 12.769 ( 1.672 -1.910 0.000) 2.539 12.832 ( 0.960 2.611 0.000) 2.782 12.847 ( -1.449 1.260 0.000) 1.920 14.373 ( -0.603 -0.013 0.000) 0.603 14.373 ( 0.603 -0.014 0.000) 0.603 ======================= Grid point 14 (6/24) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.161 ( 0.000 0.000 0.000) 0.000 0.161 ( 0.000 0.000 0.000) 0.000 0.342 ( 0.000 0.000 0.000) 0.000 0.342 ( 0.000 0.000 0.000) 0.000 0.608 ( 0.000 0.000 0.000) 0.000 0.608 ( 0.000 0.000 0.000) 0.000 0.706 ( 0.000 0.000 0.000) 0.000 0.706 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 0.823 ( -0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.914 ( 0.000 0.000 0.000) 0.000 0.914 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 -0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.576 ( -0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.586 ( -0.000 -0.000 0.000) 0.000 1.586 ( -0.000 -0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.931 ( -0.000 0.000 0.000) 0.000 1.931 ( -0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.068 ( -0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 -0.000 0.000) 0.000 2.175 ( 0.000 -0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 -0.000 0.000) 0.000 2.277 ( 0.000 -0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.410 ( -0.000 0.000 0.000) 0.000 2.410 ( -0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.769 ( -0.000 -0.000 0.000) 0.000 2.769 ( 0.000 -0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 -0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.638 ( -0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 8.598 ( 0.000 0.000 0.000) 0.000 8.598 ( 0.000 0.000 0.000) 0.000 8.805 ( 0.000 0.000 0.000) 0.000 8.805 ( 0.000 0.000 0.000) 0.000 8.830 ( 0.000 0.000 0.000) 0.000 8.830 ( 0.000 0.000 0.000) 0.000 9.346 ( 0.000 0.000 0.000) 0.000 9.346 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 10.558 ( 0.000 -0.000 0.000) 0.000 10.558 ( 0.000 -0.000 0.000) 0.000 11.530 ( 0.000 0.000 0.000) 0.000 11.530 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 12.079 ( 0.000 0.000 0.000) 0.000 12.079 ( 0.000 0.000 0.000) 0.000 12.747 ( 0.000 0.000 0.000) 0.000 12.747 ( 0.000 0.000 0.000) 0.000 12.861 ( 0.000 0.000 0.000) 0.000 12.861 ( 0.000 0.000 0.000) 0.000 14.373 ( 0.000 0.000 0.000) 0.000 14.373 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 25 (7/24) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( -0.000 0.000 10.042) 10.042 0.211 ( 0.000 0.000 10.042) 10.042 0.469 ( -0.000 0.000 20.759) 20.759 0.697 ( 0.000 0.000 3.536) 3.536 0.702 ( 0.000 0.000 -1.166) 1.166 0.702 ( 0.000 0.000 -1.166) 1.166 0.731 ( -0.000 -0.000 4.551) 4.551 0.742 ( -0.000 0.000 0.440) 0.440 0.785 ( 0.000 -0.000 -3.244) 3.244 0.785 ( 0.000 0.000 -3.244) 3.244 0.809 ( 0.000 0.000 -0.191) 0.191 0.809 ( 0.000 0.000 -0.604) 0.604 0.809 ( 0.000 0.000 0.735) 0.735 0.991 ( -0.000 0.000 2.693) 2.693 0.991 ( 0.000 0.000 2.693) 2.693 1.045 ( 0.000 0.000 -3.319) 3.319 1.053 ( -0.000 0.000 1.470) 1.470 1.111 ( 0.000 0.000 -0.374) 0.374 1.111 ( 0.000 0.000 -0.374) 0.374 1.175 ( 0.000 0.000 1.300) 1.300 1.175 ( 0.000 0.000 1.300) 1.300 1.181 ( 0.000 -0.000 -0.053) 0.053 1.187 ( 0.000 0.000 -0.739) 0.739 1.265 ( -0.000 0.000 -1.071) 1.071 1.265 ( 0.000 -0.000 -1.071) 1.071 1.269 ( -0.000 0.000 0.716) 0.716 1.307 ( -0.000 0.000 -0.090) 0.090 1.307 ( -0.000 0.000 -0.090) 0.090 1.351 ( 0.000 0.000 4.940) 4.940 1.394 ( 0.000 0.000 2.134) 2.134 1.394 ( 0.000 -0.000 2.134) 2.134 1.410 ( 0.000 0.000 -2.405) 2.405 1.509 ( 0.000 0.000 -2.542) 2.542 1.511 ( 0.000 0.000 -0.301) 0.301 1.559 ( -0.000 0.000 0.088) 0.088 1.618 ( 0.000 0.000 0.453) 0.453 1.618 ( 0.000 0.000 0.453) 0.453 1.645 ( 0.000 0.000 -0.066) 0.066 1.693 ( 0.000 0.000 -1.186) 1.186 1.745 ( -0.000 0.000 0.642) 0.642 1.758 ( 0.000 -0.000 0.326) 0.326 1.758 ( 0.000 0.000 0.326) 0.326 1.789 ( -0.000 0.000 4.909) 4.909 1.839 ( 0.000 0.000 1.032) 1.032 1.909 ( 0.000 0.000 -0.451) 0.451 1.909 ( 0.000 -0.000 -0.451) 0.451 1.956 ( -0.000 0.000 1.158) 1.158 1.967 ( 0.000 -0.000 -2.359) 2.359 1.967 ( -0.000 0.000 -2.359) 2.359 1.987 ( 0.000 0.000 1.790) 1.790 2.019 ( 0.000 0.000 -2.498) 2.498 2.019 ( 0.000 0.000 -2.498) 2.498 2.028 ( 0.000 0.000 -0.177) 0.177 2.072 ( 0.000 0.000 1.761) 1.761 2.090 ( 0.000 0.000 -0.992) 0.992 2.090 ( 0.000 0.000 -0.992) 0.992 2.094 ( 0.000 0.000 1.198) 1.198 2.180 ( 0.000 0.000 2.586) 2.586 2.180 ( 0.000 0.000 2.586) 2.586 2.215 ( 0.000 -0.000 -1.967) 1.967 2.256 ( 0.000 0.000 -2.488) 2.488 2.264 ( 0.000 0.000 -1.231) 1.231 2.264 ( 0.000 0.000 -1.231) 1.231 2.281 ( -0.000 0.000 -1.087) 1.087 2.292 ( 0.000 -0.000 0.666) 0.666 2.336 ( 0.000 0.000 -0.061) 0.061 2.336 ( 0.000 0.000 -0.061) 0.061 2.363 ( -0.000 0.000 -5.971) 5.971 2.430 ( -0.000 0.000 -1.902) 1.902 2.452 ( 0.000 0.000 -0.804) 0.804 2.452 ( 0.000 0.000 -0.804) 0.804 2.461 ( 0.000 -0.000 -5.769) 5.769 2.469 ( 0.000 -0.000 0.242) 0.242 2.469 ( -0.000 0.000 0.242) 0.242 2.531 ( 0.000 0.000 -0.073) 0.073 2.561 ( 0.000 0.000 0.003) 0.003 2.561 ( 0.000 0.000 0.003) 0.003 2.604 ( 0.000 0.000 -0.772) 0.772 2.624 ( 0.000 -0.000 0.094) 0.094 2.768 ( 0.000 -0.000 -0.933) 0.933 2.841 ( 0.000 0.000 -1.131) 1.131 2.875 ( 0.000 -0.000 0.101) 0.101 2.898 ( 0.000 0.000 2.903) 2.903 2.918 ( 0.000 -0.000 -1.481) 1.481 3.022 ( 0.000 -0.000 0.335) 0.335 3.022 ( 0.000 0.000 0.335) 0.335 3.024 ( 0.000 0.000 1.573) 1.573 3.077 ( 0.000 0.000 -0.249) 0.249 3.077 ( 0.000 -0.000 -0.249) 0.249 3.133 ( 0.000 -0.000 -1.003) 1.003 3.285 ( 0.000 -0.000 3.719) 3.719 3.424 ( -0.000 0.000 3.219) 3.219 3.429 ( 0.000 -0.000 1.831) 1.831 3.537 ( 0.000 0.000 -2.248) 2.248 3.537 ( 0.000 0.000 -2.248) 2.248 3.588 ( 0.000 0.000 0.009) 0.009 3.588 ( -0.000 0.000 0.009) 0.009 3.632 ( 0.000 0.000 -3.714) 3.714 3.730 ( -0.000 0.000 -0.978) 0.978 3.730 ( 0.000 0.000 -0.978) 0.978 3.773 ( 0.000 0.000 0.078) 0.078 3.773 ( 0.000 0.000 0.078) 0.078 3.796 ( 0.000 0.000 0.271) 0.271 3.846 ( 0.000 0.000 3.343) 3.343 3.985 ( 0.000 0.000 -3.944) 3.944 4.090 ( 0.000 0.000 -2.568) 2.568 4.360 ( 0.000 0.000 0.902) 0.902 4.413 ( 0.000 0.000 -2.405) 2.405 8.592 ( -0.000 0.000 -0.164) 0.164 8.602 ( 0.000 0.000 -0.010) 0.010 8.780 ( 0.000 0.000 -0.879) 0.879 8.780 ( 0.000 0.000 -0.879) 0.879 8.807 ( 0.000 0.000 -1.546) 1.546 8.807 ( 0.000 0.000 -1.546) 1.546 9.303 ( 0.000 0.000 0.311) 0.311 9.346 ( -0.000 0.000 0.002) 0.002 10.515 ( 0.000 0.000 -1.728) 1.728 10.522 ( 0.000 0.000 -1.254) 1.254 10.522 ( 0.000 0.000 -1.254) 1.254 10.554 ( 0.000 0.000 -1.430) 1.430 10.988 ( 0.000 0.000 -6.395) 6.395 10.988 ( 0.000 0.000 -6.395) 6.395 11.794 ( -0.000 0.000 11.974) 11.974 12.022 ( 0.000 0.000 -0.473) 0.473 12.069 ( 0.000 0.000 0.157) 0.157 12.728 ( 0.000 0.000 -0.358) 0.358 12.728 ( 0.000 0.000 -0.358) 0.358 12.875 ( -0.000 0.000 4.581) 4.581 12.875 ( 0.000 0.000 4.581) 4.581 13.209 ( 0.000 0.000 -1.688) 1.688 14.383 ( -0.000 0.000 4.860) 4.860 14.415 ( 0.000 0.000 -0.189) 0.189 ======================= Grid point 26 (8/24) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 5.105 -4.761 6.684) 9.665 0.314 ( 8.003 4.492 6.667) 11.344 0.556 ( 1.335 1.490 9.379) 9.590 0.608 ( -1.787 -0.540 5.428) 5.740 0.626 ( -4.271 -1.237 3.152) 5.450 0.683 ( -2.298 1.129 0.511) 2.611 0.721 ( -1.061 0.664 0.960) 1.577 0.748 ( 1.829 -1.092 0.497) 2.188 0.758 ( 0.914 -2.301 1.333) 2.812 0.815 ( 0.326 2.510 -0.954) 2.705 0.826 ( 2.166 -0.073 -1.523) 2.649 0.862 ( 3.049 0.595 -1.476) 3.439 0.896 ( 3.889 -0.983 -1.634) 4.332 0.934 ( -3.861 -0.013 0.229) 3.868 0.978 ( -3.875 0.160 0.928) 3.987 0.980 ( -1.722 -0.489 1.153) 2.129 1.015 ( -3.505 0.960 -0.957) 3.758 1.070 ( -4.387 -1.564 -0.600) 4.696 1.085 ( -1.724 -0.400 0.281) 1.792 1.145 ( -0.337 -1.602 2.943) 3.368 1.165 ( -0.476 3.120 1.246) 3.394 1.194 ( 0.563 -1.243 0.425) 1.429 1.210 ( 0.706 1.318 -0.540) 1.590 1.227 ( -3.556 -0.334 0.325) 3.586 1.271 ( 0.403 -0.256 0.692) 0.841 1.280 ( 0.653 0.063 -0.226) 0.694 1.305 ( 2.192 0.535 1.082) 2.502 1.329 ( 0.479 -0.159 2.442) 2.494 1.347 ( 0.760 0.216 1.512) 1.706 1.397 ( 0.006 0.580 2.182) 2.258 1.417 ( 0.147 -0.020 1.454) 1.462 1.433 ( 1.372 -0.709 -1.207) 1.960 1.504 ( -0.080 0.459 -1.890) 1.946 1.520 ( 0.955 -0.742 -0.272) 1.239 1.552 ( -0.692 -0.187 0.691) 0.996 1.587 ( -2.072 0.573 0.632) 2.241 1.618 ( -1.902 -0.392 0.552) 2.019 1.665 ( 1.094 -1.417 -1.358) 2.247 1.693 ( -2.169 0.760 0.741) 2.415 1.703 ( -0.707 0.434 -1.358) 1.592 1.751 ( 0.386 1.226 -0.172) 1.297 1.769 ( 1.550 -0.581 0.120) 1.659 1.807 ( -1.463 0.416 -0.430) 1.580 1.835 ( -0.788 0.621 1.119) 1.503 1.856 ( 0.485 -2.234 0.889) 2.453 1.916 ( -2.548 1.429 1.866) 3.467 1.927 ( 1.067 -2.230 0.806) 2.600 1.957 ( -0.395 0.023 -0.383) 0.551 1.973 ( -1.585 1.371 -1.545) 2.604 1.996 ( 0.610 -0.663 -0.585) 1.074 2.009 ( 0.899 -0.206 -0.244) 0.954 2.043 ( -0.316 0.518 0.505) 0.790 2.055 ( 0.588 -0.648 -0.866) 1.231 2.060 ( -0.505 -0.918 -1.782) 2.068 2.078 ( -0.072 0.747 -0.255) 0.792 2.111 ( 0.942 0.054 -2.426) 2.603 2.117 ( 1.868 -0.172 -0.585) 1.965 2.149 ( -3.032 -0.056 -1.431) 3.353 2.188 ( -0.108 0.429 1.520) 1.583 2.209 ( -0.391 -1.139 -1.125) 1.648 2.216 ( -1.582 1.784 -2.161) 3.218 2.244 ( 0.122 1.057 -1.703) 2.008 2.263 ( 0.026 -0.957 1.549) 1.821 2.296 ( 1.416 1.600 -2.116) 3.007 2.315 ( -0.680 0.275 -1.130) 1.348 2.328 ( 0.160 -0.419 -2.011) 2.061 2.360 ( 2.566 1.179 0.840) 2.946 2.406 ( 0.850 -1.221 -1.962) 2.462 2.435 ( -0.427 -0.543 -3.172) 3.247 2.448 ( 1.520 -2.559 -0.550) 3.027 2.465 ( 0.353 -0.446 0.716) 0.915 2.477 ( 1.913 1.805 -1.922) 3.258 2.502 ( 2.424 -0.191 -1.290) 2.752 2.532 ( 0.559 0.386 -1.657) 1.791 2.538 ( 2.944 -0.834 -3.001) 4.286 2.569 ( 1.359 1.185 -0.256) 1.821 2.602 ( -0.470 -0.056 -1.226) 1.314 2.616 ( 2.344 1.866 -0.123) 2.999 2.647 ( 3.624 -1.967 -1.034) 4.251 2.779 ( 0.180 -0.310 -0.814) 0.889 2.846 ( -1.418 0.564 0.431) 1.585 2.860 ( 0.360 -0.218 0.411) 0.589 2.888 ( -1.665 -0.297 -0.242) 1.708 2.912 ( 1.737 -0.164 1.809) 2.513 2.963 ( -3.479 -0.247 4.959) 6.063 3.010 ( -1.093 -0.143 0.366) 1.162 3.038 ( 0.834 1.267 1.130) 1.891 3.075 ( -0.103 -0.750 -0.143) 0.770 3.102 ( 1.993 1.101 0.273) 2.294 3.213 ( -3.268 -0.096 3.156) 4.544 3.237 ( 6.634 -0.969 -2.517) 7.161 3.429 ( 0.428 0.179 2.852) 2.889 3.435 ( 0.662 -0.568 1.746) 1.952 3.505 ( -3.589 0.671 -1.800) 4.071 3.532 ( -0.716 -0.394 -2.087) 2.241 3.568 ( -2.356 -0.630 -1.682) 2.962 3.593 ( -0.348 0.817 -1.610) 1.838 3.668 ( 3.271 -0.093 0.396) 3.296 3.687 ( -3.884 -0.329 -0.812) 3.982 3.740 ( 0.771 -0.485 -0.998) 1.351 3.744 ( -0.141 1.557 -1.019) 1.866 3.777 ( 0.965 -2.597 0.280) 2.785 3.797 ( -1.577 2.012 0.704) 2.651 3.850 ( -0.310 0.280 2.196) 2.236 4.032 ( 2.531 -0.232 -6.813) 7.272 4.081 ( -0.606 0.109 -3.408) 3.463 4.365 ( 0.529 -0.007 0.294) 0.605 4.403 ( -0.889 0.000 -2.001) 2.190 8.591 ( 0.017 -0.006 -0.183) 0.184 8.599 ( -0.253 0.007 -0.065) 0.262 8.785 ( 0.414 -0.096 -0.856) 0.956 8.800 ( -0.127 0.005 -1.820) 1.825 8.815 ( 0.751 0.056 -1.757) 1.911 8.826 ( 1.455 0.034 -2.757) 3.117 9.308 ( 0.481 -0.082 0.282) 0.564 9.338 ( -0.698 0.233 0.051) 0.737 10.509 ( -0.042 0.219 -3.230) 3.237 10.512 ( -0.095 0.004 -2.400) 2.402 10.588 ( 5.929 -1.090 -1.697) 6.263 10.819 ( 15.178 0.745 -13.681) 20.447 10.915 ( -6.268 0.791 -5.238) 8.207 11.019 ( 2.256 -0.765 -8.577) 8.902 11.809 ( 1.850 -0.140 12.924) 13.057 12.007 ( -4.580 0.342 4.124) 6.173 12.065 ( 3.150 0.113 0.542) 3.199 12.532 ( -21.673 -0.824 12.263) 24.915 12.753 ( 2.125 1.019 0.271) 2.372 12.822 ( -1.057 -0.361 6.502) 6.598 12.861 ( -1.074 -0.268 4.657) 4.786 12.948 ( -6.269 0.105 7.361) 9.669 14.385 ( 0.385 -0.002 3.971) 3.989 14.409 ( -0.476 -0.003 0.439) 0.647 ======================= Grid point 27 (9/24) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -2.386 -2.397 3.398) 4.795 0.410 ( 2.386 2.397 3.398) 4.795 0.485 ( -7.803 -2.977 4.398) 9.439 0.485 ( 7.803 2.977 4.398) 9.439 0.672 ( -1.595 -1.351 1.628) 2.650 0.672 ( 1.595 1.351 1.628) 2.650 0.754 ( -2.736 -2.688 3.904) 5.473 0.754 ( 2.736 2.688 3.904) 5.473 0.791 ( -0.121 -0.758 -0.492) 0.911 0.791 ( 0.121 0.758 -0.492) 0.911 0.876 ( -2.811 -1.330 -1.059) 3.285 0.876 ( 2.811 1.330 -1.059) 3.285 0.918 ( -2.613 -0.716 -0.215) 2.718 0.918 ( 2.613 0.716 -0.215) 2.718 0.941 ( -0.256 -5.406 -0.052) 5.412 0.941 ( 0.256 5.406 -0.052) 5.412 0.978 ( -1.539 -1.567 -1.157) 2.483 0.978 ( 1.539 1.567 -1.157) 2.483 1.102 ( -2.730 -0.603 1.671) 3.257 1.102 ( 2.730 0.603 1.671) 3.257 1.175 ( 0.137 -2.597 3.996) 4.768 1.175 ( -0.137 2.597 3.996) 4.768 1.210 ( 0.515 -1.484 -1.940) 2.496 1.210 ( -0.515 1.484 -1.940) 2.496 1.279 ( 0.207 -1.054 -0.344) 1.128 1.279 ( -0.207 1.054 -0.344) 1.128 1.342 ( -0.318 -1.789 0.633) 1.924 1.342 ( 0.318 1.789 0.633) 1.924 1.367 ( 0.888 -1.127 2.923) 3.256 1.367 ( -0.888 1.127 2.923) 3.256 1.433 ( -1.010 -0.333 1.716) 2.019 1.433 ( 1.010 0.333 1.716) 2.019 1.519 ( -1.211 -1.799 0.679) 2.272 1.519 ( 1.211 1.799 0.679) 2.272 1.557 ( -0.461 -2.768 -0.214) 2.814 1.557 ( 0.461 2.768 -0.214) 2.814 1.609 ( -2.233 0.073 0.340) 2.260 1.609 ( 2.233 -0.073 0.340) 2.260 1.699 ( 0.193 -1.369 -1.791) 2.262 1.699 ( -0.193 1.369 -1.791) 2.262 1.770 ( -1.004 -1.171 -1.452) 2.118 1.770 ( 1.004 1.171 -1.452) 2.118 1.808 ( -0.828 -2.070 -0.666) 2.327 1.808 ( 0.828 2.070 -0.666) 2.327 1.876 ( 0.723 -1.332 1.839) 2.383 1.876 ( -0.723 1.332 1.839) 2.383 1.942 ( 0.747 -1.181 0.700) 1.563 1.942 ( -0.747 1.181 0.700) 1.563 1.992 ( -1.590 -1.083 -0.774) 2.074 1.992 ( 1.590 1.083 -0.774) 2.074 2.021 ( -0.910 -2.254 0.889) 2.588 2.021 ( 0.910 2.254 0.889) 2.588 2.056 ( -0.472 -1.107 -0.852) 1.475 2.056 ( 0.472 1.107 -0.852) 1.475 2.085 ( -0.778 -1.194 -1.349) 1.962 2.085 ( 0.778 1.194 -1.349) 1.962 2.145 ( 1.054 -0.914 -1.395) 1.973 2.145 ( -1.054 0.914 -1.395) 1.973 2.180 ( -1.466 -1.067 -1.480) 2.341 2.180 ( 1.466 1.067 -1.480) 2.341 2.234 ( -1.205 0.367 -0.716) 1.449 2.234 ( 1.205 -0.367 -0.716) 1.449 2.282 ( -0.929 0.360 0.128) 1.005 2.282 ( 0.929 -0.360 0.128) 1.005 2.328 ( -0.099 -1.390 -2.905) 3.222 2.328 ( 0.099 1.390 -2.905) 3.222 2.398 ( -1.097 -2.729 0.565) 2.995 2.398 ( 1.097 2.729 0.565) 2.995 2.441 ( -0.652 -1.010 -1.428) 1.867 2.441 ( 0.652 1.010 -1.428) 1.867 2.494 ( 0.774 -2.999 -1.061) 3.274 2.494 ( -0.774 2.999 -1.061) 3.274 2.535 ( 0.553 -0.421 -2.370) 2.469 2.535 ( -0.553 0.421 -2.370) 2.469 2.575 ( -1.169 -0.518 -1.408) 1.901 2.575 ( 1.169 0.518 -1.408) 1.901 2.618 ( -1.253 -2.750 -0.278) 3.035 2.618 ( 1.253 2.750 -0.278) 3.035 2.740 ( -2.954 -1.576 -1.539) 3.685 2.740 ( 2.954 1.576 -1.539) 3.685 2.841 ( -0.945 -0.317 0.608) 1.167 2.841 ( 0.945 0.317 0.608) 1.167 2.899 ( -1.942 0.121 4.466) 4.871 2.899 ( 1.942 -0.121 4.466) 4.871 2.969 ( -2.763 1.066 -0.055) 2.962 2.969 ( 2.763 -1.066 -0.055) 2.962 3.063 ( -0.863 -1.325 0.526) 1.666 3.063 ( 0.863 1.325 0.526) 1.666 3.150 ( -2.582 -1.062 1.254) 3.061 3.150 ( 2.582 1.062 1.254) 3.061 3.382 ( -6.187 0.542 -0.747) 6.255 3.382 ( 6.187 -0.542 -0.747) 6.255 3.453 ( 0.004 -1.138 0.063) 1.140 3.453 ( -0.004 1.138 0.063) 1.140 3.525 ( -0.980 0.127 -0.546) 1.129 3.525 ( 0.980 -0.127 -0.546) 1.129 3.610 ( -2.245 -0.416 -1.340) 2.647 3.610 ( 2.245 0.416 -1.340) 2.647 3.733 ( 1.818 -2.317 0.156) 2.949 3.733 ( -1.818 2.317 0.156) 2.949 3.753 ( -0.229 -1.675 -0.185) 1.701 3.753 ( 0.229 1.675 -0.185) 1.701 3.821 ( -0.207 -0.687 0.916) 1.164 3.821 ( 0.207 0.687 0.916) 1.164 4.066 ( -0.224 -0.781 -5.286) 5.348 4.066 ( 0.224 0.781 -5.286) 5.348 4.382 ( -1.001 -0.004 -0.973) 1.396 4.382 ( 1.001 0.004 -0.973) 1.396 8.594 ( -0.031 -0.583 -0.160) 0.605 8.594 ( 0.031 0.583 -0.160) 0.605 8.794 ( -0.348 -0.022 -1.197) 1.247 8.794 ( 0.348 0.022 -1.197) 1.247 8.831 ( -0.575 -0.052 -2.192) 2.267 8.831 ( 0.575 0.052 -2.192) 2.267 9.322 ( -0.200 -0.227 0.176) 0.350 9.322 ( 0.200 0.227 0.176) 0.350 10.510 ( -0.079 -0.225 -2.950) 2.959 10.510 ( 0.079 0.225 -2.950) 2.959 10.745 ( -8.672 1.131 -3.288) 9.343 10.745 ( 8.672 -1.131 -3.288) 9.343 11.021 ( -3.490 -1.387 -13.560) 14.071 11.021 ( 3.490 1.387 -13.560) 14.071 11.886 ( -5.080 0.057 12.711) 13.689 11.886 ( 5.080 -0.057 12.711) 13.689 12.195 ( -8.859 -2.396 6.170) 11.058 12.195 ( 8.859 2.396 6.170) 11.058 12.801 ( -2.143 -1.537 2.069) 3.352 12.801 ( 2.143 1.537 2.069) 3.352 12.874 ( -1.567 -0.858 5.331) 5.622 12.874 ( 1.567 0.858 5.331) 5.622 14.397 ( -0.340 -0.544 2.077) 2.174 14.397 ( 0.340 0.544 2.077) 2.174 ======================= Grid point 31 (10/24) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( -0.685 2.240 9.960) 10.231 0.361 ( 4.289 2.063 8.058) 9.359 0.543 ( -4.774 -6.766 2.565) 8.668 0.612 ( -2.661 -0.997 2.291) 3.650 0.624 ( -1.893 -4.092 0.409) 4.527 0.651 ( -1.540 -0.346 6.710) 6.893 0.700 ( -3.155 1.442 1.958) 3.983 0.725 ( 5.076 1.739 3.843) 6.600 0.778 ( 0.976 3.103 -1.093) 3.431 0.808 ( 2.222 -0.242 -1.482) 2.682 0.831 ( 1.296 -1.691 -1.462) 2.584 0.872 ( -2.105 -1.204 0.618) 2.503 0.903 ( -1.610 -0.860 0.610) 1.925 0.916 ( 0.469 2.018 -1.711) 2.686 0.952 ( -1.915 -0.590 -1.377) 2.431 0.978 ( -1.002 -0.139 1.030) 1.444 0.995 ( -1.398 -1.944 -1.502) 2.827 1.069 ( 0.603 -1.876 2.779) 3.407 1.090 ( -1.096 0.588 -1.037) 1.620 1.125 ( -0.129 0.022 -0.561) 0.576 1.176 ( 0.124 0.358 1.995) 2.030 1.199 ( 1.138 -0.575 -1.001) 1.621 1.202 ( -2.487 -1.620 2.329) 3.773 1.238 ( -1.187 1.523 1.570) 2.489 1.254 ( 2.113 -0.401 -1.417) 2.576 1.288 ( 1.403 -1.198 0.128) 1.849 1.310 ( -0.399 0.142 1.702) 1.753 1.325 ( 0.035 2.008 2.851) 3.487 1.380 ( 2.583 1.841 0.644) 3.236 1.390 ( 0.575 -0.960 2.563) 2.797 1.426 ( -0.450 -0.005 0.233) 0.506 1.436 ( 0.452 0.879 1.268) 1.607 1.485 ( -0.603 -1.713 -0.636) 1.925 1.523 ( -0.689 1.750 -0.094) 1.884 1.538 ( -0.275 -0.777 1.054) 1.339 1.592 ( -0.949 -0.500 0.324) 1.120 1.598 ( -1.311 -1.315 -0.075) 1.859 1.660 ( -1.071 1.265 -0.834) 1.856 1.687 ( 0.175 -3.286 0.276) 3.303 1.700 ( -2.695 -0.326 -0.406) 2.745 1.723 ( 0.473 -1.517 -1.278) 2.039 1.757 ( -1.586 -1.670 -0.667) 2.398 1.811 ( 0.899 -0.381 -1.543) 1.826 1.831 ( 0.620 0.421 2.268) 2.389 1.843 ( -3.016 -0.544 0.938) 3.205 1.896 ( 1.400 2.089 0.967) 2.695 1.920 ( -2.989 -1.934 -1.556) 3.886 1.957 ( 0.188 -1.028 1.149) 1.553 1.981 ( 0.544 -0.455 0.250) 0.752 1.999 ( -0.785 0.091 -0.259) 0.832 2.005 ( 0.578 -0.029 -0.702) 0.910 2.019 ( -0.878 0.352 0.042) 0.947 2.053 ( 0.098 1.301 -1.401) 1.914 2.069 ( 0.584 -0.002 -1.670) 1.769 2.085 ( 0.528 0.404 -0.555) 0.866 2.127 ( -0.491 0.817 -2.021) 2.234 2.145 ( -0.049 0.570 -0.979) 1.134 2.162 ( 1.505 -0.681 -1.600) 2.300 2.187 ( 1.297 0.348 0.674) 1.502 2.195 ( -0.258 0.417 -0.037) 0.492 2.223 ( 0.593 0.119 0.727) 0.946 2.257 ( 1.559 0.004 -2.252) 2.739 2.267 ( 0.139 0.287 -2.117) 2.141 2.294 ( 0.255 -1.652 -0.909) 1.903 2.317 ( -0.735 0.092 -1.122) 1.345 2.336 ( 0.804 0.164 0.005) 0.821 2.359 ( 1.603 0.486 -1.956) 2.575 2.404 ( -0.746 2.053 -0.947) 2.381 2.438 ( -0.423 0.189 -3.167) 3.201 2.449 ( -0.058 0.904 -0.959) 1.319 2.478 ( -0.089 0.405 0.575) 0.709 2.492 ( 1.506 1.451 -1.695) 2.692 2.524 ( 2.216 0.964 0.638) 2.499 2.535 ( 1.002 0.052 -3.163) 3.318 2.543 ( -1.139 1.439 -0.689) 1.961 2.586 ( 0.937 -0.047 0.278) 0.979 2.599 ( 0.513 -0.206 -1.023) 1.162 2.634 ( 2.726 1.022 -2.031) 3.549 2.697 ( 2.504 4.373 -2.078) 5.451 2.788 ( -0.522 0.874 -1.173) 1.553 2.827 ( -0.572 -2.309 0.306) 2.398 2.860 ( -1.343 -1.723 -0.453) 2.231 2.871 ( 0.164 1.210 2.961) 3.203 2.943 ( 1.268 1.321 3.540) 3.986 2.950 ( -0.262 0.635 2.463) 2.557 3.017 ( 0.673 0.618 0.960) 1.325 3.062 ( 1.857 -0.615 0.905) 2.156 3.075 ( -1.087 0.488 0.328) 1.236 3.124 ( 3.240 0.878 0.155) 3.361 3.199 ( -1.598 -0.564 2.407) 2.944 3.257 ( 2.146 3.937 -2.862) 5.319 3.424 ( -0.565 -0.420 1.705) 1.845 3.442 ( 0.335 1.202 2.260) 2.581 3.463 ( -2.061 -3.563 -1.370) 4.338 3.528 ( -1.298 -0.983 -2.826) 3.262 3.551 ( -1.928 -1.501 -2.007) 3.162 3.621 ( 1.658 0.497 0.027) 1.731 3.666 ( 0.356 -0.549 -0.113) 0.664 3.682 ( -2.591 -0.247 -0.334) 2.624 3.700 ( -1.656 -1.311 0.173) 2.119 3.735 ( 0.697 0.104 -0.186) 0.729 3.779 ( 1.408 1.178 -1.484) 2.360 3.843 ( 1.512 0.381 0.881) 1.791 3.859 ( 0.364 0.353 1.064) 1.179 4.005 ( -1.446 -1.072 -5.886) 6.155 4.062 ( -1.530 -1.593 -3.818) 4.411 4.367 ( 0.238 0.259 -0.030) 0.353 4.393 ( -0.768 -0.776 -1.597) 1.934 8.587 ( -0.262 -0.257 -0.346) 0.504 8.603 ( 0.243 0.237 0.025) 0.340 8.783 ( 0.023 0.133 -1.227) 1.234 8.801 ( -0.371 -0.298 -1.997) 2.053 8.814 ( 0.381 0.232 -1.233) 1.311 8.831 ( 0.130 0.099 -1.953) 1.960 9.314 ( 0.476 0.707 0.137) 0.863 9.340 ( 0.211 -0.259 -0.285) 0.439 10.512 ( 0.314 -0.571 -2.487) 2.571 10.513 ( 0.163 0.110 -2.624) 2.631 10.541 ( -0.396 1.537 -0.908) 1.829 10.782 ( -7.605 -8.355 -3.996) 11.983 11.033 ( 12.603 11.808 -16.352) 23.783 11.133 ( 5.826 6.535 -10.910) 13.989 11.811 ( 0.269 0.750 13.639) 13.662 11.976 ( -3.693 -5.032 7.801) 9.990 12.057 ( 0.958 1.023 1.241) 1.872 12.361 ( -12.654 -11.429 13.736) 21.896 12.770 ( 1.847 0.232 -0.795) 2.024 12.827 ( -1.721 -0.244 2.039) 2.680 12.844 ( 0.955 0.911 7.387) 7.504 12.926 ( -1.473 -1.708 5.836) 6.257 14.385 ( 0.004 0.004 2.929) 2.929 14.408 ( -0.071 -0.064 1.306) 1.310 ======================= Grid point 32 (11/24) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( 8.122 -3.743 5.406) 10.450 0.364 ( -10.059 -6.934 6.030) 13.625 0.463 ( 2.967 -2.168 7.457) 8.313 0.511 ( -1.055 3.508 3.237) 4.888 0.605 ( -0.645 -3.704 1.986) 4.252 0.643 ( 0.234 -3.139 2.755) 4.183 0.722 ( 3.104 -1.231 2.113) 3.951 0.763 ( -2.697 -3.413 0.824) 4.428 0.779 ( -1.236 -0.648 -2.025) 2.459 0.811 ( 0.237 0.992 -0.910) 1.366 0.848 ( 1.778 -0.298 0.618) 1.905 0.858 ( -1.624 -1.252 -0.474) 2.105 0.900 ( -1.172 -0.085 -0.371) 1.232 0.926 ( 1.084 -0.043 0.071) 1.087 0.937 ( 0.908 0.585 -2.051) 2.318 0.962 ( 1.279 0.386 -1.773) 2.220 0.993 ( 1.814 3.086 0.210) 3.586 1.058 ( -3.895 1.526 2.374) 4.810 1.095 ( 1.610 1.170 0.526) 2.059 1.105 ( -1.696 0.123 1.478) 2.253 1.146 ( 1.702 0.304 1.699) 2.424 1.188 ( 0.171 -0.952 -1.107) 1.470 1.223 ( -1.016 1.388 1.422) 2.231 1.236 ( 1.245 0.738 0.277) 1.474 1.273 ( -0.282 1.052 -0.244) 1.116 1.282 ( -1.511 -0.754 1.205) 2.075 1.307 ( 0.303 -1.527 0.370) 1.600 1.355 ( 2.195 0.628 2.846) 3.649 1.365 ( -1.765 0.499 1.984) 2.702 1.411 ( 0.279 0.943 0.235) 1.011 1.427 ( -1.303 0.545 2.083) 2.517 1.444 ( 0.125 0.868 1.833) 2.032 1.479 ( -0.508 -2.570 -0.285) 2.635 1.517 ( 0.869 0.375 1.659) 1.910 1.557 ( 1.174 1.049 0.205) 1.588 1.580 ( 0.074 -1.716 2.286) 2.859 1.587 ( -0.017 -1.082 -0.249) 1.110 1.607 ( -0.111 1.660 -1.598) 2.307 1.681 ( 0.036 -0.635 -0.566) 0.851 1.697 ( -0.075 -3.437 -1.623) 3.802 1.716 ( -0.733 -2.505 -0.855) 2.746 1.737 ( 0.161 -2.058 -0.671) 2.170 1.811 ( 0.007 0.624 -1.205) 1.357 1.829 ( 0.284 -0.790 -0.089) 0.844 1.843 ( -1.043 -0.550 -0.458) 1.265 1.872 ( 1.129 -1.640 0.395) 2.030 1.925 ( 1.416 0.862 0.857) 1.866 1.955 ( -1.997 0.861 -0.625) 2.263 1.969 ( 0.388 -1.624 2.242) 2.795 1.998 ( 0.156 -0.252 -0.195) 0.355 2.013 ( 0.202 1.012 -0.441) 1.122 2.047 ( 1.101 0.668 1.341) 1.859 2.049 ( -0.887 -0.579 -2.475) 2.692 2.072 ( 0.109 -0.131 -1.616) 1.625 2.085 ( 0.535 2.242 -2.107) 3.123 2.115 ( -0.050 1.183 -0.174) 1.197 2.137 ( 0.192 0.286 -0.924) 0.986 2.173 ( -1.519 0.764 -1.226) 2.096 2.193 ( -0.431 0.665 0.246) 0.830 2.200 ( 0.519 -0.935 1.774) 2.071 2.230 ( 1.312 2.277 -2.358) 3.531 2.254 ( -1.894 1.431 -0.825) 2.513 2.291 ( -0.422 0.237 -2.590) 2.635 2.295 ( -0.462 -0.850 -1.544) 1.822 2.303 ( 1.201 0.454 0.018) 1.284 2.336 ( -0.718 0.523 -2.792) 2.930 2.375 ( -0.087 -0.202 -1.114) 1.136 2.421 ( 1.474 0.378 -0.999) 1.820 2.436 ( -0.213 -1.071 -1.598) 1.935 2.454 ( 0.258 -0.281 -1.205) 1.263 2.472 ( -0.118 0.909 -0.121) 0.925 2.514 ( -0.290 0.886 -0.570) 1.093 2.525 ( 0.370 -0.488 -2.323) 2.402 2.551 ( -0.499 -0.809 0.065) 0.953 2.565 ( 1.386 -0.791 -0.438) 1.655 2.573 ( -0.432 -0.435 -0.333) 0.697 2.609 ( -0.606 2.840 -0.252) 2.915 2.667 ( -1.496 2.827 -2.301) 3.940 2.735 ( 1.823 0.999 -1.865) 2.793 2.781 ( 0.767 0.910 -2.375) 2.656 2.816 ( -2.080 -2.068 -0.369) 2.956 2.832 ( 0.752 -1.546 -0.494) 1.789 2.903 ( 0.236 1.086 6.513) 6.607 2.908 ( 0.087 0.621 3.910) 3.960 3.000 ( 1.470 2.812 0.317) 3.189 3.018 ( -0.945 3.479 1.033) 3.750 3.048 ( -0.833 -0.094 0.465) 0.958 3.081 ( 0.123 -0.288 1.397) 1.431 3.155 ( -2.039 1.737 0.477) 2.720 3.178 ( 1.600 1.812 0.590) 2.488 3.348 ( 5.718 -1.942 -2.196) 6.425 3.364 ( -4.995 -2.100 -0.949) 5.501 3.437 ( -0.314 -0.378 0.574) 0.756 3.470 ( 0.188 0.529 0.730) 0.921 3.508 ( 0.817 -0.959 -0.827) 1.508 3.518 ( -0.677 -1.104 -1.050) 1.667 3.620 ( -0.641 0.873 -1.132) 1.567 3.639 ( -0.059 1.483 -0.482) 1.561 3.685 ( 1.009 -2.451 0.786) 2.765 3.692 ( 0.127 -2.858 0.123) 2.864 3.763 ( 1.096 1.663 -0.721) 2.118 3.786 ( -2.130 1.656 0.488) 2.741 3.837 ( 0.350 2.272 -0.306) 2.319 3.861 ( -0.192 1.740 0.645) 1.865 4.002 ( 0.094 -4.722 -5.124) 6.969 4.038 ( 0.029 -3.064 -4.541) 5.478 4.376 ( 0.136 -0.292 -0.720) 0.789 4.378 ( -0.130 -0.336 -0.865) 0.937 8.584 ( 0.002 -0.342 -0.450) 0.565 8.606 ( -0.003 0.516 0.072) 0.521 8.789 ( 0.168 -0.336 -1.585) 1.629 8.791 ( -0.112 -0.425 -1.632) 1.690 8.825 ( -0.187 -0.281 -1.279) 1.323 8.826 ( 0.132 -0.354 -1.292) 1.346 9.324 ( 0.294 0.539 -0.172) 0.638 9.337 ( -0.392 0.774 -0.147) 0.880 10.508 ( -0.146 0.090 -2.886) 2.891 10.515 ( -0.020 0.204 -2.638) 2.646 10.619 ( 6.763 -6.126 -1.467) 9.242 10.632 ( -6.508 -6.825 -1.558) 9.559 11.180 ( -1.161 10.845 -14.629) 18.248 11.197 ( 1.144 9.976 -15.692) 18.630 11.845 ( 1.954 -2.323 12.920) 13.272 11.879 ( -2.404 -2.442 15.604) 15.976 12.093 ( -0.219 -4.579 2.125) 5.053 12.206 ( 0.793 -1.692 7.610) 7.837 12.786 ( -1.290 0.081 1.023) 1.649 12.807 ( 1.167 -1.271 0.213) 1.739 12.877 ( 0.493 1.681 6.266) 6.506 12.894 ( -0.492 0.520 5.276) 5.324 14.385 ( -0.002 -0.489 1.801) 1.866 14.408 ( 0.004 0.392 2.292) 2.325 ======================= Grid point 39 (12/24) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 0.000 0.000 8.171) 8.171 0.275 ( 0.000 0.000 8.171) 8.171 0.441 ( 0.000 0.000 12.520) 12.520 0.563 ( 0.000 -0.000 -3.494) 3.494 0.563 ( 0.000 0.000 -3.494) 3.494 0.581 ( -0.000 0.000 11.990) 11.990 0.687 ( 0.000 0.000 1.084) 1.084 0.752 ( 0.000 0.000 2.234) 2.234 0.787 ( 0.000 0.000 -2.962) 2.962 0.787 ( 0.000 0.000 -2.962) 2.962 0.841 ( 0.000 0.000 1.459) 1.459 0.843 ( 0.000 0.000 1.238) 1.238 0.918 ( 0.000 0.000 0.858) 0.858 0.925 ( -0.000 -0.000 0.512) 0.512 0.939 ( 0.000 0.000 -4.513) 4.513 0.939 ( 0.000 0.000 -4.513) 4.513 1.059 ( 0.000 0.000 1.775) 1.775 1.059 ( 0.000 0.000 1.775) 1.775 1.114 ( -0.000 0.000 -0.095) 0.095 1.135 ( 0.000 0.000 0.536) 0.536 1.135 ( 0.000 0.000 0.536) 0.536 1.166 ( 0.000 0.000 1.908) 1.908 1.230 ( 0.000 0.000 -0.866) 0.866 1.263 ( 0.000 0.000 2.746) 2.746 1.274 ( -0.000 -0.000 1.567) 1.567 1.274 ( 0.000 0.000 1.567) 1.567 1.299 ( 0.000 0.000 -3.184) 3.184 1.369 ( 0.000 0.000 4.197) 4.197 1.369 ( 0.000 0.000 4.197) 4.197 1.395 ( -0.000 0.000 -3.011) 3.011 1.452 ( 0.000 -0.000 2.436) 2.436 1.452 ( -0.000 0.000 2.436) 2.436 1.453 ( 0.000 0.000 0.297) 0.297 1.531 ( 0.000 0.000 0.378) 0.378 1.569 ( 0.000 -0.000 -0.506) 0.506 1.569 ( 0.000 0.000 -0.506) 0.506 1.570 ( -0.000 0.000 3.440) 3.440 1.624 ( 0.000 0.000 0.686) 0.686 1.632 ( 0.000 0.000 -2.553) 2.553 1.689 ( -0.000 -0.000 -0.836) 0.836 1.689 ( -0.000 0.000 -0.836) 0.836 1.696 ( 0.000 0.000 1.015) 1.015 1.822 ( 0.000 0.000 -1.252) 1.252 1.822 ( 0.000 0.000 -1.252) 1.252 1.835 ( 0.000 0.000 -2.530) 2.530 1.838 ( 0.000 0.000 -0.896) 0.896 1.944 ( 0.000 0.000 3.670) 3.670 1.967 ( 0.000 0.000 -0.442) 0.442 1.967 ( 0.000 0.000 -0.442) 0.442 1.981 ( 0.000 0.000 0.347) 0.347 2.040 ( -0.000 0.000 -1.995) 1.995 2.040 ( 0.000 0.000 -1.995) 1.995 2.044 ( 0.000 -0.000 1.835) 1.835 2.065 ( 0.000 0.000 0.046) 0.046 2.125 ( 0.000 -0.000 0.027) 0.027 2.125 ( 0.000 0.000 0.027) 0.027 2.141 ( 0.000 0.000 -1.886) 1.886 2.185 ( 0.000 0.000 -0.799) 0.799 2.192 ( -0.000 0.000 0.062) 0.062 2.192 ( 0.000 0.000 0.062) 0.062 2.255 ( 0.000 0.000 -1.712) 1.712 2.263 ( 0.000 0.000 -1.489) 1.489 2.278 ( -0.000 0.000 -1.494) 1.494 2.278 ( -0.000 0.000 -1.494) 1.494 2.343 ( 0.000 0.000 -3.382) 3.382 2.358 ( 0.000 0.000 -0.812) 0.812 2.358 ( 0.000 0.000 -0.812) 0.812 2.416 ( 0.000 0.000 -3.279) 3.279 2.442 ( 0.000 0.000 0.299) 0.299 2.442 ( 0.000 0.000 0.299) 0.299 2.458 ( 0.000 0.000 -1.510) 1.510 2.525 ( 0.000 0.000 -2.902) 2.902 2.544 ( 0.000 0.000 -1.854) 1.854 2.552 ( 0.000 0.000 0.664) 0.664 2.552 ( 0.000 0.000 0.664) 0.664 2.555 ( 0.000 -0.000 2.107) 2.107 2.640 ( 0.000 0.000 -0.548) 0.548 2.727 ( 0.000 0.000 -4.229) 4.229 2.765 ( -0.000 -0.000 -0.267) 0.267 2.765 ( -0.000 0.000 -0.267) 0.267 2.779 ( 0.000 0.000 -1.500) 1.500 2.803 ( 0.000 0.000 -1.899) 1.899 2.918 ( 0.000 0.000 3.905) 3.905 2.922 ( 0.000 0.000 6.691) 6.691 3.036 ( 0.000 0.000 -0.162) 0.162 3.049 ( 0.000 0.000 0.988) 0.988 3.049 ( 0.000 0.000 0.988) 0.988 3.085 ( 0.000 0.000 2.868) 2.868 3.173 ( 0.000 0.000 -0.424) 0.424 3.219 ( 0.000 0.000 0.740) 0.740 3.325 ( 0.000 0.000 -2.709) 2.709 3.325 ( 0.000 0.000 -2.709) 2.709 3.434 ( 0.000 0.000 0.052) 0.052 3.486 ( 0.000 0.000 2.027) 2.027 3.495 ( -0.000 0.000 -0.491) 0.491 3.495 ( 0.000 0.000 -0.491) 0.491 3.631 ( 0.000 0.000 -0.517) 0.517 3.631 ( 0.000 0.000 -0.517) 0.517 3.662 ( 0.000 0.000 -0.459) 0.459 3.669 ( 0.000 0.000 0.679) 0.679 3.803 ( 0.000 0.000 0.206) 0.206 3.803 ( 0.000 0.000 0.206) 0.206 3.882 ( 0.000 0.000 0.272) 0.272 3.882 ( 0.000 0.000 0.272) 0.272 3.920 ( 0.000 0.000 -6.391) 6.391 3.990 ( 0.000 0.000 -4.199) 4.199 4.373 ( 0.000 0.000 -0.588) 0.588 4.374 ( 0.000 0.000 -0.803) 0.803 8.580 ( 0.000 0.000 -0.592) 0.592 8.612 ( 0.000 0.000 0.160) 0.160 8.784 ( 0.000 0.000 -1.775) 1.775 8.784 ( 0.000 0.000 -1.775) 1.775 8.823 ( 0.000 0.000 -0.718) 0.718 8.823 ( 0.000 0.000 -0.718) 0.718 9.331 ( 0.000 0.000 -0.556) 0.556 9.346 ( 0.000 0.000 -0.315) 0.315 10.514 ( 0.000 0.000 -2.482) 2.482 10.518 ( 0.000 0.000 -2.346) 2.346 10.554 ( 0.000 0.000 -0.361) 0.361 10.554 ( 0.000 0.000 -0.361) 0.361 11.315 ( 0.000 0.000 -17.121) 17.121 11.315 ( 0.000 0.000 -17.121) 17.121 11.813 ( 0.000 0.000 13.545) 13.545 11.830 ( 0.000 0.000 18.605) 18.605 12.048 ( 0.000 0.000 0.114) 0.114 12.179 ( 0.000 0.000 7.693) 7.693 12.789 ( 0.000 0.000 0.208) 0.208 12.789 ( 0.000 0.000 0.208) 0.208 12.898 ( 0.000 0.000 5.406) 5.406 12.898 ( 0.000 0.000 5.406) 5.406 14.379 ( 0.000 0.000 1.660) 1.660 14.412 ( 0.000 0.000 2.375) 2.375 ======================= Grid point 50 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 0.000 0.000 8.593) 8.593 0.404 ( 0.000 0.000 8.593) 8.593 0.657 ( 0.000 0.000 -3.150) 3.150 0.657 ( 0.000 0.000 -3.150) 3.150 0.724 ( 0.000 0.000 3.122) 3.122 0.746 ( -0.000 0.000 -0.455) 0.455 0.746 ( -0.000 0.000 -0.455) 0.455 0.788 ( 0.000 0.000 4.485) 4.485 0.795 ( -0.000 -0.000 -0.802) 0.802 0.795 ( 0.000 0.000 -0.802) 0.802 0.806 ( 0.000 0.000 0.912) 0.912 0.823 ( -0.000 0.000 4.226) 4.226 0.884 ( 0.000 0.000 11.308) 11.308 0.987 ( 0.000 0.000 -1.982) 1.982 1.016 ( -0.000 0.000 0.017) 0.017 1.016 ( 0.000 -0.000 0.017) 0.017 1.075 ( 0.000 0.000 0.506) 0.506 1.090 ( -0.000 0.000 -2.617) 2.617 1.090 ( 0.000 -0.000 -2.617) 2.617 1.124 ( 0.000 0.000 -5.288) 5.288 1.167 ( 0.000 0.000 -1.502) 1.502 1.184 ( 0.000 0.000 1.232) 1.232 1.184 ( -0.000 0.000 1.232) 1.232 1.262 ( 0.000 0.000 0.588) 0.588 1.262 ( 0.000 0.000 0.588) 0.588 1.266 ( 0.000 0.000 -0.766) 0.766 1.325 ( 0.000 0.000 1.038) 1.038 1.325 ( 0.000 0.000 1.038) 1.038 1.376 ( -0.000 0.000 -0.034) 0.034 1.449 ( 0.000 0.000 2.697) 2.697 1.449 ( -0.000 0.000 2.697) 2.697 1.480 ( -0.000 0.000 6.634) 6.634 1.483 ( -0.000 0.000 -1.267) 1.267 1.537 ( -0.000 0.000 3.245) 3.245 1.571 ( 0.000 0.000 1.401) 1.401 1.615 ( -0.000 0.000 -0.605) 0.605 1.615 ( 0.000 0.000 -0.605) 0.605 1.642 ( 0.000 0.000 -0.063) 0.063 1.662 ( 0.000 0.000 -1.984) 1.984 1.761 ( 0.000 0.000 -0.237) 0.237 1.761 ( 0.000 0.000 -0.237) 0.237 1.770 ( 0.000 0.000 2.040) 2.040 1.856 ( -0.000 0.000 0.113) 0.113 1.865 ( -0.000 0.000 -2.509) 2.509 1.865 ( 0.000 0.000 -2.509) 2.509 1.866 ( 0.000 0.000 2.362) 2.362 1.936 ( 0.000 0.000 -2.013) 2.013 1.936 ( -0.000 0.000 -2.013) 2.013 1.984 ( 0.000 0.000 1.433) 1.433 1.987 ( 0.000 0.000 -2.612) 2.612 1.998 ( 0.000 -0.000 1.129) 1.129 1.998 ( -0.000 0.000 1.129) 1.129 2.030 ( -0.000 0.000 0.258) 0.258 2.071 ( -0.000 0.000 -0.696) 0.696 2.071 ( -0.000 0.000 -0.696) 0.696 2.107 ( -0.000 0.000 0.865) 0.865 2.111 ( 0.000 -0.000 -0.300) 0.300 2.154 ( -0.000 0.000 -3.644) 3.644 2.183 ( 0.000 0.000 -3.337) 3.337 2.197 ( 0.000 0.000 -1.165) 1.165 2.197 ( 0.000 0.000 -1.165) 1.165 2.250 ( 0.000 0.000 0.024) 0.024 2.250 ( -0.000 0.000 0.024) 0.024 2.250 ( -0.000 0.000 -1.267) 1.267 2.279 ( 0.000 0.000 -1.830) 1.830 2.317 ( 0.000 0.000 0.572) 0.572 2.327 ( 0.000 0.000 -0.532) 0.532 2.327 ( -0.000 0.000 -0.532) 0.532 2.338 ( 0.000 0.000 -2.197) 2.197 2.430 ( 0.000 -0.000 -0.084) 0.084 2.441 ( 0.000 0.000 -0.440) 0.440 2.441 ( 0.000 0.000 -0.440) 0.440 2.483 ( 0.000 0.000 1.276) 1.276 2.483 ( 0.000 0.000 1.276) 1.276 2.512 ( 0.000 0.000 -0.827) 0.827 2.557 ( 0.000 0.000 -0.434) 0.434 2.557 ( 0.000 0.000 -0.434) 0.434 2.603 ( 0.000 -0.000 -1.564) 1.564 2.604 ( 0.000 0.000 0.061) 0.061 2.714 ( 0.000 0.000 -3.310) 3.310 2.817 ( 0.000 0.000 -1.081) 1.081 2.867 ( 0.000 0.000 -0.754) 0.754 2.901 ( -0.000 0.000 -0.011) 0.011 2.983 ( 0.000 0.000 3.701) 3.701 3.033 ( 0.000 0.000 0.668) 0.668 3.033 ( 0.000 0.000 0.668) 0.668 3.062 ( 0.000 0.000 2.055) 2.055 3.070 ( 0.000 0.000 -0.381) 0.381 3.070 ( 0.000 0.000 -0.381) 0.381 3.137 ( 0.000 0.000 1.178) 1.178 3.296 ( 0.000 0.000 -2.214) 2.214 3.468 ( 0.000 0.000 1.613) 1.613 3.488 ( 0.000 0.000 -2.164) 2.164 3.488 ( 0.000 0.000 -2.164) 2.164 3.506 ( -0.000 0.000 3.714) 3.714 3.585 ( 0.000 0.000 -0.236) 0.236 3.585 ( 0.000 0.000 -0.236) 0.236 3.613 ( 0.000 0.000 1.811) 1.811 3.714 ( 0.000 0.000 -0.499) 0.499 3.714 ( 0.000 0.000 -0.499) 0.499 3.769 ( 0.000 0.000 -0.332) 0.332 3.769 ( 0.000 0.000 -0.332) 0.332 3.817 ( -0.000 0.000 2.118) 2.118 3.858 ( -0.000 0.000 -3.899) 3.899 3.918 ( -0.000 0.000 -0.187) 0.187 4.004 ( -0.000 0.000 -5.488) 5.488 4.370 ( 0.000 0.000 -1.444) 1.444 4.379 ( 0.000 0.000 0.760) 0.760 8.588 ( 0.000 0.000 -0.172) 0.172 8.602 ( 0.000 0.000 0.043) 0.043 8.756 ( 0.000 0.000 -1.314) 1.314 8.756 ( 0.000 0.000 -1.314) 1.314 8.778 ( 0.000 0.000 -1.049) 1.049 8.778 ( -0.000 0.000 -1.049) 1.049 9.310 ( 0.000 0.000 0.296) 0.296 9.346 ( 0.000 0.000 0.010) 0.010 10.490 ( 0.000 -0.000 -0.566) 0.566 10.500 ( 0.000 0.000 -0.561) 0.561 10.500 ( 0.000 0.000 -0.561) 0.561 10.523 ( 0.000 -0.000 -1.273) 1.273 10.842 ( 0.000 0.000 -6.604) 6.604 10.842 ( 0.000 -0.000 -6.604) 6.604 11.968 ( 0.000 -0.000 0.998) 0.998 12.065 ( 0.000 0.000 -0.449) 0.449 12.082 ( 0.000 0.000 8.443) 8.443 12.741 ( 0.000 0.000 1.104) 1.104 12.741 ( 0.000 0.000 1.104) 1.104 12.953 ( 0.000 0.000 2.712) 2.712 12.953 ( -0.000 0.000 2.712) 2.712 13.186 ( 0.000 0.000 -0.455) 0.455 14.409 ( 0.000 0.000 -0.288) 0.288 14.484 ( 0.000 -0.000 4.150) 4.150 ======================= Grid point 51 (14/24) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 0.985 -1.996 6.531) 6.900 0.458 ( 4.889 2.051 7.007) 8.787 0.608 ( -7.125 0.805 1.411) 7.308 0.670 ( 0.761 -0.401 -2.207) 2.369 0.677 ( -1.481 0.584 0.448) 1.654 0.696 ( 0.488 -0.039 -1.055) 1.163 0.741 ( -1.133 -1.142 0.368) 1.650 0.774 ( -0.860 -1.344 0.071) 1.597 0.804 ( 0.140 2.161 1.480) 2.623 0.830 ( 2.073 -1.924 1.940) 3.430 0.844 ( 1.493 0.953 1.300) 2.197 0.868 ( 3.016 0.762 -0.259) 3.122 0.905 ( 0.835 -0.125 7.663) 7.710 0.934 ( -4.437 -0.054 -1.199) 4.596 0.976 ( -3.673 -0.569 -0.133) 3.719 0.997 ( -3.905 0.358 0.668) 3.978 1.007 ( -0.959 -0.289 0.461) 1.102 1.037 ( -4.462 -0.464 -1.818) 4.841 1.086 ( 1.114 -0.510 -0.390) 1.286 1.124 ( -0.078 -0.233 -4.218) 4.225 1.158 ( -0.260 0.659 -1.264) 1.448 1.200 ( 1.599 0.914 1.828) 2.595 1.219 ( 0.710 1.036 -1.449) 1.918 1.254 ( 1.810 0.953 3.312) 3.893 1.265 ( 0.690 -1.731 0.530) 1.937 1.308 ( -0.910 -1.053 2.545) 2.900 1.338 ( 2.115 1.031 0.337) 2.377 1.367 ( 2.001 1.437 0.023) 2.464 1.408 ( 1.138 -1.332 0.392) 1.796 1.422 ( -1.956 -0.059 3.149) 3.708 1.441 ( 0.231 -0.560 1.256) 1.395 1.458 ( 1.099 -0.535 2.608) 2.881 1.496 ( 0.938 0.370 0.758) 1.262 1.534 ( -0.243 0.179 2.616) 2.634 1.574 ( 0.089 -0.789 1.282) 1.508 1.590 ( -1.929 -0.287 -0.156) 1.956 1.619 ( -1.583 1.176 -0.051) 1.972 1.656 ( 1.269 -0.229 -1.200) 1.761 1.677 ( -1.266 1.311 0.101) 1.825 1.694 ( -2.748 -1.657 -0.936) 3.342 1.744 ( -0.906 0.318 -0.662) 1.166 1.773 ( 0.485 0.273 0.957) 1.108 1.787 ( -2.647 1.791 -0.739) 3.280 1.837 ( -2.431 -2.023 -1.133) 3.359 1.875 ( 0.739 -0.084 -0.383) 0.837 1.915 ( 0.803 0.554 -0.246) 1.006 1.920 ( -1.574 0.069 -1.637) 2.272 1.945 ( 1.098 -1.287 -1.343) 2.160 1.963 ( -1.209 -1.367 0.132) 1.830 1.993 ( 1.634 1.312 -0.301) 2.117 2.012 ( 0.070 0.181 0.583) 0.614 2.019 ( 1.340 -0.077 -0.409) 1.403 2.053 ( -0.939 -0.433 -0.339) 1.088 2.055 ( 0.837 -0.311 0.270) 0.933 2.062 ( -0.523 1.242 -1.181) 1.792 2.087 ( -1.847 0.936 0.213) 2.081 2.110 ( -1.958 -0.632 -1.767) 2.712 2.119 ( 0.707 0.585 0.013) 0.918 2.158 ( -0.922 -0.106 -2.330) 2.508 2.175 ( -0.309 0.077 -2.444) 2.465 2.213 ( 0.600 -0.320 -0.374) 0.776 2.234 ( -0.473 -0.413 0.772) 0.995 2.255 ( 1.021 0.455 -0.943) 1.462 2.275 ( -0.721 -0.482 -1.308) 1.570 2.290 ( -0.025 1.150 -0.315) 1.193 2.317 ( 0.105 0.737 1.402) 1.588 2.342 ( 0.860 -1.307 -2.337) 2.812 2.354 ( 1.884 -1.501 -2.786) 3.683 2.387 ( 3.423 1.758 0.055) 3.849 2.441 ( 0.168 -2.003 -0.728) 2.138 2.448 ( 1.462 0.286 -0.602) 1.607 2.463 ( 1.798 1.129 -1.141) 2.410 2.484 ( 0.251 -1.158 0.355) 1.237 2.512 ( -0.627 -0.215 -0.634) 0.917 2.525 ( 2.672 1.063 0.973) 3.036 2.566 ( 1.328 0.806 -0.160) 1.561 2.587 ( 1.667 -0.058 -0.637) 1.785 2.597 ( 0.711 1.338 -1.185) 1.923 2.622 ( 1.707 -1.594 -1.403) 2.725 2.736 ( 0.989 -0.384 -2.382) 2.608 2.847 ( 1.441 0.136 -0.660) 1.591 2.854 ( -1.018 0.228 -0.119) 1.050 2.869 ( -0.753 -0.364 -0.651) 1.061 2.989 ( 0.484 -0.071 3.139) 3.177 3.008 ( -2.325 0.550 0.674) 2.482 3.043 ( -0.617 0.134 2.217) 2.305 3.068 ( 0.423 -0.877 0.952) 1.362 3.082 ( 1.448 -0.099 1.758) 2.280 3.111 ( 2.612 1.121 0.596) 2.904 3.181 ( 5.478 -0.621 -2.172) 5.926 3.259 ( -3.296 -0.113 0.132) 3.300 3.426 ( -4.331 -0.161 -3.313) 5.455 3.454 ( -0.621 1.289 -0.418) 1.491 3.500 ( -0.584 -0.025 2.656) 2.720 3.515 ( 1.289 -0.983 0.655) 1.748 3.549 ( -1.699 -0.372 0.293) 1.764 3.585 ( 0.030 0.102 0.004) 0.106 3.662 ( -0.197 -0.390 -1.789) 1.842 3.680 ( -1.165 1.025 0.761) 1.728 3.725 ( 0.908 -0.454 -0.326) 1.067 3.734 ( -0.764 0.090 0.080) 0.773 3.779 ( 0.998 0.175 -0.103) 1.019 3.818 ( -0.897 -0.190 1.489) 1.749 3.869 ( -0.275 0.207 -1.167) 1.217 3.925 ( 1.159 -0.160 -2.692) 2.935 3.986 ( -1.470 0.034 -5.367) 5.565 4.368 ( -0.152 0.002 -1.156) 1.166 4.373 ( -0.441 -0.003 0.333) 0.552 8.588 ( 0.013 -0.006 -0.141) 0.142 8.598 ( -0.366 0.008 -0.036) 0.368 8.761 ( 0.309 -0.119 -1.618) 1.651 8.765 ( 0.552 0.089 -1.042) 1.182 8.778 ( 0.170 0.238 -1.531) 1.559 8.786 ( 0.560 -0.201 -1.312) 1.440 9.314 ( 0.440 -0.029 0.304) 0.536 9.340 ( -0.568 0.054 0.099) 0.579 10.464 ( -0.517 0.090 -1.146) 1.260 10.481 ( -0.615 0.061 -0.680) 0.918 10.553 ( 4.607 -0.735 -1.383) 4.866 10.663 ( 8.565 0.555 -3.833) 9.400 10.794 ( -4.349 0.623 -5.616) 7.130 10.848 ( 0.031 -0.621 -7.001) 7.028 11.979 ( 1.029 0.018 1.625) 1.923 12.047 ( -1.630 -0.139 0.301) 1.664 12.141 ( 6.154 0.202 7.800) 9.937 12.633 ( -11.420 -0.486 2.077) 11.617 12.771 ( 2.791 0.572 1.143) 3.070 12.916 ( -3.123 -0.458 2.742) 4.181 12.957 ( 0.621 0.328 3.649) 3.716 13.076 ( -6.700 -0.027 4.083) 7.846 14.419 ( 0.900 -0.039 0.375) 0.976 14.471 ( -1.160 0.026 3.619) 3.801 ======================= Grid point 52 (15/24) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -2.459 -0.451 2.962) 3.876 0.471 ( 2.459 0.451 2.962) 3.876 0.576 ( -5.650 -2.224 4.175) 7.369 0.576 ( 5.650 2.224 4.175) 7.369 0.709 ( -1.887 -0.718 0.804) 2.174 0.709 ( 1.887 0.718 0.804) 2.174 0.754 ( -2.687 -0.718 -1.982) 3.415 0.754 ( 2.687 0.718 -1.982) 3.415 0.833 ( -4.551 -0.179 -0.742) 4.615 0.833 ( 4.551 0.179 -0.742) 4.615 0.864 ( 1.978 -1.617 1.612) 3.021 0.864 ( -1.978 1.617 1.612) 3.021 0.894 ( 0.067 -4.032 0.036) 4.033 0.894 ( -0.067 4.032 0.036) 4.033 0.934 ( -2.197 -1.992 -0.358) 2.987 0.934 ( 2.197 1.992 -0.358) 2.987 0.996 ( 0.850 -3.241 1.505) 3.673 0.996 ( -0.850 3.241 1.505) 3.673 1.120 ( -0.110 -0.726 -1.845) 1.986 1.120 ( 0.110 0.726 -1.845) 1.986 1.185 ( -2.004 -0.970 1.324) 2.591 1.185 ( 2.004 0.970 1.324) 2.591 1.247 ( -2.336 -0.872 2.210) 3.332 1.247 ( 2.336 0.872 2.210) 3.332 1.289 ( -0.224 -1.785 2.906) 3.418 1.289 ( 0.224 1.785 2.906) 3.418 1.361 ( -0.688 -1.767 0.479) 1.956 1.361 ( 0.688 1.767 0.479) 1.956 1.410 ( -0.356 -0.857 -0.619) 1.116 1.410 ( 0.356 0.857 -0.619) 1.116 1.482 ( 1.194 -2.335 3.241) 4.169 1.482 ( -1.194 2.335 3.241) 4.169 1.521 ( -2.085 -0.756 0.937) 2.407 1.521 ( 2.085 0.756 0.937) 2.407 1.569 ( 0.189 -1.625 0.261) 1.656 1.569 ( -0.189 1.625 0.261) 1.656 1.596 ( 0.665 -1.088 -1.164) 1.727 1.596 ( -0.665 1.088 -1.164) 1.727 1.687 ( -0.748 -0.142 0.089) 0.766 1.687 ( 0.748 0.142 0.089) 0.766 1.746 ( 1.091 -1.571 -0.594) 2.003 1.746 ( -1.091 1.571 -0.594) 2.003 1.794 ( -1.270 -2.140 -0.406) 2.522 1.794 ( 1.270 2.140 -0.406) 2.522 1.890 ( 0.246 -1.211 -1.091) 1.648 1.890 ( -0.246 1.211 -1.091) 1.648 1.939 ( -1.140 -2.469 -1.318) 3.022 1.939 ( 1.140 2.469 -1.318) 3.022 1.974 ( 0.386 -2.356 1.117) 2.636 1.974 ( -0.386 2.356 1.117) 2.636 2.029 ( -1.478 -1.795 -1.443) 2.736 2.029 ( 1.478 1.795 -1.443) 2.736 2.048 ( 0.467 -1.831 -0.439) 1.940 2.048 ( -0.467 1.831 -0.439) 1.940 2.062 ( -0.848 -0.936 0.029) 1.263 2.062 ( 0.848 0.936 0.029) 1.263 2.119 ( -0.299 -0.333 -0.831) 0.944 2.119 ( 0.299 0.333 -0.831) 0.944 2.158 ( -0.372 -1.766 -1.226) 2.182 2.158 ( 0.372 1.766 -1.226) 2.182 2.227 ( -0.720 -0.266 0.328) 0.835 2.227 ( 0.720 0.266 0.328) 0.835 2.261 ( -0.005 -0.134 -1.385) 1.391 2.261 ( 0.005 0.134 -1.385) 1.391 2.305 ( -1.253 -1.348 0.643) 1.949 2.305 ( 1.253 1.348 0.643) 1.949 2.363 ( -0.797 -1.736 -3.016) 3.570 2.363 ( 0.797 1.736 -3.016) 3.570 2.433 ( -1.068 -3.737 0.111) 3.889 2.433 ( 1.068 3.737 0.111) 3.889 2.474 ( 0.200 -1.841 -0.639) 1.959 2.474 ( -0.200 1.841 -0.639) 1.959 2.501 ( -0.621 -0.644 -1.104) 1.421 2.501 ( 0.621 0.644 -1.104) 1.421 2.562 ( -1.329 -0.206 0.194) 1.358 2.562 ( 1.329 0.206 0.194) 1.358 2.610 ( -0.866 -0.926 -0.585) 1.396 2.610 ( 0.866 0.926 -0.585) 1.396 2.699 ( -4.015 -1.239 -1.861) 4.596 2.699 ( 4.015 1.239 -1.861) 4.596 2.838 ( -0.761 -0.314 -0.327) 0.885 2.838 ( 0.761 0.314 -0.327) 0.885 2.933 ( -4.085 0.347 -0.431) 4.122 2.933 ( 4.085 -0.347 -0.431) 4.122 3.016 ( -1.344 -0.422 2.914) 3.236 3.016 ( 1.344 0.422 2.914) 3.236 3.084 ( 0.148 -1.805 1.858) 2.594 3.084 ( -0.148 1.805 1.858) 2.594 3.181 ( -3.599 -0.917 1.528) 4.017 3.181 ( 3.599 0.917 1.528) 4.017 3.318 ( -6.183 0.548 -4.197) 7.493 3.318 ( 6.183 -0.548 -4.197) 7.493 3.468 ( -1.291 -0.858 0.360) 1.592 3.468 ( 1.291 0.858 0.360) 1.592 3.535 ( -0.586 -0.902 1.471) 1.822 3.535 ( 0.586 0.902 1.471) 1.822 3.594 ( -1.622 -0.146 -0.206) 1.642 3.594 ( 1.622 0.146 -0.206) 1.642 3.718 ( -0.615 -0.918 -1.134) 1.583 3.718 ( 0.615 0.918 -1.134) 1.583 3.759 ( 1.161 -2.318 0.332) 2.614 3.759 ( -1.161 2.318 0.332) 2.614 3.837 ( 1.729 -1.147 0.704) 2.191 3.837 ( -1.729 1.147 0.704) 2.191 3.955 ( -1.050 -0.454 -4.713) 4.850 3.955 ( 1.050 0.454 -4.713) 4.850 4.367 ( -0.093 -0.017 -0.477) 0.487 4.367 ( 0.093 0.017 -0.477) 0.487 8.591 ( -0.057 -0.511 -0.122) 0.529 8.591 ( 0.057 0.511 -0.122) 0.529 8.766 ( 0.120 -0.298 -1.277) 1.316 8.766 ( -0.120 0.298 -1.277) 1.316 8.788 ( -0.423 -0.278 -1.704) 1.777 8.788 ( 0.423 0.278 -1.704) 1.777 9.326 ( -0.489 -0.083 0.242) 0.552 9.326 ( 0.489 0.083 0.242) 0.552 10.468 ( -0.501 -0.172 -1.121) 1.240 10.468 ( 0.501 0.172 -1.121) 1.240 10.671 ( -6.156 0.800 -3.248) 7.006 10.671 ( 6.156 -0.800 -3.248) 7.006 10.812 ( -4.199 -0.924 -6.864) 8.099 10.812 ( 4.199 0.924 -6.864) 8.099 12.009 ( -1.594 -0.360 1.485) 2.208 12.009 ( 1.594 0.360 1.485) 2.208 12.345 ( -12.979 -1.117 6.496) 14.557 12.345 ( 12.979 1.117 6.496) 14.557 12.843 ( -3.850 -0.617 1.718) 4.260 12.843 ( 3.850 0.617 1.718) 4.260 12.987 ( -2.477 -0.181 4.650) 5.271 12.987 ( 2.477 0.181 4.650) 5.271 14.443 ( -1.096 -0.244 2.018) 2.309 14.443 ( 1.096 0.244 2.018) 2.309 ======================= Grid point 56 (16/24) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( -1.537 1.759 7.828) 8.169 0.465 ( 3.083 -0.152 3.782) 4.882 0.578 ( -2.942 -5.693 0.327) 6.417 0.623 ( -5.921 -3.759 1.890) 7.264 0.678 ( 0.214 0.603 -3.193) 3.256 0.695 ( 0.890 -0.284 1.439) 1.716 0.733 ( 1.492 2.436 -0.902) 2.995 0.761 ( -1.788 -0.318 -1.487) 2.347 0.787 ( -0.797 -2.015 4.186) 4.714 0.808 ( -0.729 -0.982 0.753) 1.436 0.849 ( -1.086 -1.126 1.894) 2.457 0.893 ( 1.030 0.607 -0.429) 1.270 0.914 ( -1.784 -1.059 -0.975) 2.293 0.921 ( -1.415 -1.697 0.326) 2.234 0.945 ( -1.208 -1.206 3.182) 3.611 0.954 ( -1.605 -1.304 1.051) 2.320 1.015 ( -0.729 1.925 1.408) 2.494 1.064 ( 0.655 1.501 -0.406) 1.687 1.069 ( 1.329 -0.122 -1.726) 2.182 1.131 ( -0.117 0.112 -2.923) 2.928 1.165 ( 0.425 -1.216 1.790) 2.206 1.207 ( -0.348 -0.764 -0.700) 1.093 1.224 ( 2.776 -0.153 -1.023) 2.962 1.249 ( 1.647 1.640 3.345) 4.073 1.275 ( -0.616 1.335 1.064) 1.815 1.314 ( -0.757 0.282 2.434) 2.565 1.349 ( 0.991 -0.561 0.999) 1.514 1.374 ( -0.406 -0.421 1.744) 1.840 1.412 ( 1.465 0.618 -0.121) 1.594 1.420 ( -0.750 -0.278 0.755) 1.100 1.445 ( -0.036 2.481 2.190) 3.310 1.464 ( 0.731 1.255 2.273) 2.697 1.491 ( 0.123 -0.906 0.515) 1.049 1.525 ( -0.378 -0.076 0.737) 0.832 1.570 ( -0.514 -0.346 0.736) 0.962 1.590 ( -0.228 0.799 1.881) 2.056 1.615 ( -0.834 -2.015 0.442) 2.225 1.659 ( -1.123 0.374 -1.672) 2.049 1.669 ( 1.140 -0.637 0.855) 1.561 1.699 ( -1.500 -0.183 -0.977) 1.800 1.713 ( -1.461 -4.155 0.328) 4.417 1.746 ( -1.628 -1.416 0.045) 2.159 1.773 ( 0.566 -0.095 -1.324) 1.443 1.835 ( -2.008 0.351 -1.512) 2.538 1.854 ( -1.720 -1.740 -0.955) 2.626 1.889 ( -2.232 -1.976 -0.219) 2.989 1.909 ( 0.414 -0.302 -0.114) 0.524 1.939 ( -0.157 -0.251 -2.096) 2.117 1.975 ( -0.347 1.647 -1.152) 2.039 1.999 ( -0.913 -1.191 -0.495) 1.580 2.001 ( -0.619 -0.752 -1.794) 2.042 2.017 ( 0.381 1.323 -0.166) 1.386 2.030 ( 0.606 0.372 2.427) 2.529 2.069 ( 0.683 -0.932 0.850) 1.434 2.085 ( 0.949 0.765 0.585) 1.352 2.096 ( 2.484 1.353 -0.503) 2.873 2.119 ( -0.281 0.620 -1.790) 1.915 2.127 ( 0.794 -1.359 -1.550) 2.209 2.165 ( 0.787 1.409 -2.136) 2.678 2.203 ( -0.194 1.382 -2.836) 3.160 2.211 ( 0.696 0.524 -0.381) 0.951 2.224 ( 0.186 0.219 0.197) 0.348 2.256 ( 0.058 -1.556 0.783) 1.743 2.280 ( -1.079 -0.023 -0.652) 1.261 2.288 ( -0.826 -1.115 -1.981) 2.419 2.315 ( 1.656 -0.046 0.715) 1.804 2.340 ( -1.164 1.799 0.297) 2.163 2.366 ( 1.232 0.983 -2.164) 2.677 2.393 ( 1.721 0.966 -0.741) 2.108 2.430 ( -0.547 0.369 -1.048) 1.239 2.463 ( 0.169 0.128 -1.637) 1.650 2.473 ( 0.572 -0.048 -2.263) 2.335 2.502 ( 0.345 2.219 1.400) 2.647 2.542 ( 1.038 1.837 -0.107) 2.112 2.543 ( 1.781 1.103 0.672) 2.200 2.584 ( 3.320 -0.628 -0.643) 3.440 2.588 ( 0.515 0.287 -1.184) 1.323 2.592 ( 0.421 0.351 -0.289) 0.619 2.649 ( 1.503 3.169 -2.184) 4.132 2.749 ( -0.066 1.451 -1.823) 2.330 2.830 ( -1.604 -2.515 0.239) 2.993 2.846 ( -1.165 -1.187 -0.420) 1.715 2.889 ( 2.965 3.430 -0.523) 4.564 3.003 ( 0.824 1.304 2.367) 2.825 3.019 ( 0.127 -1.170 2.699) 2.944 3.057 ( 1.405 0.360 2.700) 3.065 3.082 ( -0.456 2.409 1.067) 2.674 3.087 ( 0.104 0.573 0.896) 1.069 3.126 ( 3.962 0.263 -0.001) 3.970 3.193 ( 1.049 3.311 -3.160) 4.695 3.237 ( -1.943 -1.846 0.895) 2.825 3.387 ( -2.893 -3.603 -3.891) 6.041 3.470 ( 1.318 -1.483 1.798) 2.677 3.486 ( -1.474 0.379 -0.822) 1.730 3.506 ( -0.205 0.809 2.664) 2.791 3.528 ( -1.488 -0.885 -0.096) 1.734 3.613 ( 0.581 0.892 -0.680) 1.263 3.658 ( -1.575 -0.858 -2.055) 2.728 3.675 ( 0.742 -2.056 0.548) 2.254 3.706 ( -1.837 0.355 0.635) 1.975 3.738 ( 0.515 0.175 0.312) 0.628 3.760 ( 1.464 0.486 0.042) 1.543 3.854 ( 0.283 1.411 0.457) 1.510 3.871 ( 0.127 -0.695 -0.732) 1.017 3.903 ( -1.022 -0.926 -3.055) 3.352 3.965 ( -1.776 -1.773 -4.978) 5.575 4.365 ( -0.209 -0.210 -0.956) 1.001 4.368 ( -0.347 -0.345 0.039) 0.490 8.584 ( -0.268 -0.261 0.052) 0.378 8.599 ( 0.098 0.088 -0.335) 0.360 8.757 ( -0.312 -0.319 -1.577) 1.639 8.758 ( -0.351 -0.314 -1.367) 1.446 8.785 ( 0.806 0.586 -1.433) 1.746 8.798 ( 0.427 0.604 -1.167) 1.382 9.319 ( 0.380 0.463 0.282) 0.663 9.338 ( -0.097 -0.226 0.026) 0.247 10.473 ( 0.371 0.102 -1.113) 1.178 10.479 ( -0.275 -0.415 -0.851) 0.986 10.526 ( 0.351 1.389 -0.495) 1.515 10.701 ( -4.474 -4.990 -3.179) 7.418 10.797 ( 7.720 7.131 -7.533) 12.930 10.909 ( 2.504 3.031 -9.163) 9.971 11.984 ( 0.491 0.434 2.101) 2.201 12.034 ( -1.244 -1.001 0.530) 1.683 12.177 ( 4.171 3.729 8.869) 10.486 12.556 ( -9.295 -8.377 5.896) 13.832 12.753 ( 0.877 -0.208 -0.651) 1.112 12.868 ( -3.748 -3.221 1.703) 5.227 12.978 ( 1.439 1.241 4.557) 4.937 13.044 ( -2.153 -2.078 4.651) 5.530 14.424 ( 0.459 0.550 1.012) 1.240 14.463 ( -0.637 -0.706 3.040) 3.185 ======================= Grid point 57 (17/24) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 4.553 -1.050 4.060) 6.190 0.482 ( -5.589 -5.162 4.830) 9.011 0.508 ( -2.823 0.506 -0.012) 2.868 0.542 ( 3.909 -3.563 2.033) 5.667 0.706 ( -0.387 -0.779 3.692) 3.793 0.714 ( -2.307 -1.644 -2.765) 3.958 0.724 ( 1.705 0.148 -0.689) 1.845 0.744 ( 0.468 -0.951 0.364) 1.121 0.785 ( 0.408 -3.164 1.359) 3.468 0.814 ( 0.985 -1.470 2.657) 3.192 0.830 ( -3.199 -0.993 -2.307) 4.068 0.843 ( 2.592 -1.281 -1.051) 3.076 0.889 ( 0.095 -1.208 -0.109) 1.217 0.922 ( -1.247 -0.293 1.418) 1.911 0.928 ( 0.485 0.781 0.595) 1.095 0.947 ( 0.078 -0.946 0.830) 1.261 1.010 ( 1.500 5.413 0.708) 5.661 1.075 ( -0.182 3.024 -1.706) 3.477 1.118 ( 1.283 0.559 -2.232) 2.635 1.135 ( 0.555 0.453 0.467) 0.855 1.149 ( -3.160 -2.012 2.990) 4.793 1.200 ( -0.011 -2.768 2.633) 3.820 1.227 ( -1.224 2.163 -1.347) 2.827 1.268 ( 1.098 1.255 1.727) 2.400 1.292 ( -0.440 2.192 3.021) 3.758 1.314 ( 1.603 -1.328 0.535) 2.149 1.339 ( -1.688 0.360 2.761) 3.256 1.371 ( 0.584 -2.864 0.325) 2.941 1.401 ( 0.103 1.607 1.257) 2.043 1.423 ( 0.046 0.119 -0.037) 0.133 1.463 ( 0.268 1.462 1.062) 1.827 1.488 ( -0.470 -1.382 0.940) 1.737 1.502 ( 0.326 0.067 2.947) 2.965 1.537 ( 1.439 0.228 0.009) 1.457 1.555 ( -1.281 0.334 -0.379) 1.377 1.578 ( 0.889 0.244 0.495) 1.047 1.608 ( -1.796 0.286 0.901) 2.029 1.618 ( 1.791 1.094 -0.003) 2.099 1.674 ( -1.471 -2.839 0.055) 3.198 1.688 ( -0.166 -0.555 1.546) 1.651 1.699 ( 0.049 -0.836 -0.933) 1.254 1.724 ( 0.383 -2.197 0.086) 2.232 1.780 ( -0.557 0.789 -1.190) 1.532 1.806 ( 0.762 -0.745 -2.009) 2.274 1.851 ( 0.814 -3.268 -1.778) 3.809 1.858 ( -0.226 -4.856 0.688) 4.909 1.916 ( -0.401 1.525 -1.708) 2.324 1.932 ( -0.193 0.862 -0.796) 1.189 1.982 ( 0.281 -0.662 -1.296) 1.483 1.990 ( 0.497 0.290 -0.930) 1.094 1.998 ( 0.036 -0.504 -1.518) 1.600 2.034 ( 0.254 -0.851 0.038) 0.889 2.036 ( 1.158 2.191 0.226) 2.488 2.063 ( -1.841 1.034 0.769) 2.247 2.084 ( -0.078 0.852 1.663) 1.870 2.114 ( -0.216 1.481 -0.104) 1.500 2.126 ( 0.075 0.615 -0.414) 0.745 2.133 ( -1.132 0.576 -2.258) 2.591 2.178 ( 0.161 2.577 -2.702) 3.737 2.194 ( 1.330 0.243 -1.250) 1.841 2.230 ( -0.179 1.270 -1.190) 1.750 2.234 ( -0.665 -0.031 -0.302) 0.731 2.252 ( -0.729 -2.198 1.060) 2.546 2.257 ( 1.020 -0.326 -1.037) 1.491 2.280 ( -0.075 0.407 -1.071) 1.148 2.314 ( -0.402 1.207 0.933) 1.577 2.349 ( 0.986 -0.165 -1.203) 1.564 2.387 ( -0.903 -1.082 -0.394) 1.463 2.404 ( 0.649 1.956 -2.063) 2.915 2.439 ( 0.190 -0.819 -1.053) 1.348 2.459 ( 0.162 -1.865 -1.596) 2.460 2.477 ( -0.429 -1.141 -2.157) 2.478 2.516 ( 0.389 2.676 0.864) 2.839 2.552 ( 1.291 2.339 -0.299) 2.688 2.569 ( -0.464 0.718 0.253) 0.891 2.576 ( -1.112 0.239 0.287) 1.173 2.597 ( 0.015 0.515 -0.612) 0.800 2.620 ( -0.998 0.838 -1.785) 2.210 2.700 ( -1.052 1.754 -1.103) 2.324 2.735 ( 3.036 1.511 -1.686) 3.787 2.810 ( -1.872 -2.161 -0.167) 2.864 2.824 ( 0.774 -1.755 -0.109) 1.921 2.962 ( 1.883 2.522 0.794) 3.246 2.971 ( -1.792 2.744 0.897) 3.398 3.026 ( -0.192 0.854 2.956) 3.083 3.062 ( -0.647 0.895 1.437) 1.813 3.072 ( 0.564 3.330 2.145) 4.001 3.115 ( 0.852 0.180 1.894) 2.085 3.162 ( -2.475 0.447 -0.417) 2.550 3.192 ( 1.520 -0.352 1.106) 1.912 3.283 ( 3.463 -1.947 -3.749) 5.463 3.307 ( -3.374 -2.211 -3.548) 5.372 3.457 ( -0.210 0.298 0.830) 0.907 3.488 ( -0.537 0.107 -0.823) 0.988 3.509 ( 0.684 -0.483 1.993) 2.162 3.522 ( 0.595 -0.993 1.835) 2.170 3.606 ( 0.218 0.992 -0.273) 1.052 3.623 ( -0.627 1.181 -1.011) 1.677 3.686 ( -0.264 -2.823 -0.607) 2.899 3.700 ( 0.770 -2.031 0.313) 2.195 3.744 ( 0.053 1.960 -0.762) 2.103 3.799 ( -3.079 1.268 0.291) 3.343 3.824 ( 3.109 0.303 -0.593) 3.180 3.867 ( -0.354 1.167 -0.037) 1.220 3.911 ( -0.422 -3.090 -3.244) 4.500 3.936 ( 0.232 -2.285 -4.288) 4.864 4.362 ( 0.005 -0.332 -0.546) 0.639 4.364 ( -0.004 -0.195 -0.473) 0.511 8.581 ( 0.002 -0.387 0.142) 0.412 8.600 ( -0.004 0.384 -0.522) 0.648 8.752 ( -0.026 -0.647 -1.664) 1.785 8.755 ( 0.035 -0.839 -1.538) 1.753 8.797 ( -0.449 0.665 -1.220) 1.460 8.800 ( 0.434 0.491 -1.117) 1.296 9.326 ( 0.105 0.175 0.297) 0.361 9.335 ( -0.127 0.452 -0.058) 0.473 10.469 ( -0.116 0.452 -0.880) 0.997 10.476 ( 0.021 0.539 -1.090) 1.217 10.590 ( 4.054 -3.896 -1.155) 5.740 10.600 ( -3.918 -4.444 -1.402) 6.088 10.911 ( -2.648 6.439 -10.081) 12.252 10.919 ( 2.630 5.905 -10.207) 12.082 11.994 ( -0.087 -0.782 2.818) 2.926 12.015 ( 0.160 0.065 0.662) 0.684 12.285 ( -0.838 -3.067 11.629) 12.055 12.374 ( 0.965 0.451 6.600) 6.685 12.792 ( -3.145 -2.895 0.112) 4.276 12.801 ( 2.959 -3.363 -0.176) 4.483 13.006 ( -0.559 1.294 4.997) 5.192 13.009 ( 0.538 1.077 4.581) 4.737 14.433 ( 0.082 -0.422 2.412) 2.450 14.452 ( -0.072 0.311 1.672) 1.702 ======================= Grid point 64 (18/24) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 0.000 4.691) 4.691 0.418 ( 0.000 0.000 4.691) 4.691 0.506 ( 0.000 0.000 -1.235) 1.235 0.506 ( 0.000 0.000 -1.235) 1.235 0.683 ( 0.000 0.000 8.566) 8.566 0.716 ( 0.000 0.000 4.087) 4.087 0.718 ( -0.000 -0.000 -3.433) 3.433 0.718 ( -0.000 0.000 -3.433) 3.433 0.762 ( 0.000 0.000 2.785) 2.785 0.804 ( 0.000 0.000 3.460) 3.460 0.817 ( 0.000 0.000 -5.117) 5.117 0.817 ( 0.000 0.000 -5.117) 5.117 0.865 ( 0.000 0.000 0.086) 0.086 0.908 ( 0.000 0.000 4.285) 4.285 0.939 ( 0.000 0.000 0.862) 0.862 0.951 ( 0.000 0.000 2.462) 2.462 1.103 ( 0.000 -0.000 -0.987) 0.987 1.109 ( -0.000 -0.000 -4.628) 4.628 1.116 ( -0.000 0.000 1.890) 1.890 1.116 ( 0.000 0.000 1.890) 1.890 1.149 ( 0.000 0.000 0.771) 0.771 1.149 ( 0.000 0.000 0.771) 0.771 1.246 ( 0.000 0.000 -1.654) 1.654 1.291 ( 0.000 0.000 -5.292) 5.292 1.299 ( 0.000 0.000 5.007) 5.007 1.325 ( 0.000 -0.000 2.996) 2.996 1.325 ( 0.000 0.000 2.996) 2.996 1.352 ( 0.000 0.000 4.843) 4.843 1.414 ( 0.000 0.000 0.802) 0.802 1.414 ( 0.000 0.000 0.802) 0.802 1.489 ( 0.000 -0.000 2.454) 2.454 1.502 ( 0.000 0.000 1.362) 1.362 1.502 ( 0.000 0.000 1.362) 1.362 1.540 ( 0.000 0.000 -1.351) 1.351 1.559 ( -0.000 0.000 -0.780) 0.780 1.559 ( 0.000 0.000 -0.780) 0.780 1.594 ( 0.000 0.000 0.604) 0.604 1.634 ( 0.000 0.000 0.253) 0.253 1.645 ( -0.000 0.000 2.835) 2.835 1.686 ( 0.000 0.000 1.063) 1.063 1.686 ( 0.000 0.000 1.063) 1.063 1.702 ( 0.000 0.000 -1.063) 1.063 1.792 ( 0.000 0.000 -0.973) 0.973 1.793 ( -0.000 -0.000 -1.189) 1.189 1.793 ( 0.000 0.000 -1.189) 1.189 1.809 ( 0.000 -0.000 -1.741) 1.741 1.941 ( 0.000 0.000 -1.667) 1.667 1.941 ( 0.000 0.000 -1.667) 1.667 1.970 ( 0.000 0.000 -0.018) 0.018 2.002 ( 0.000 -0.000 -1.797) 1.797 2.002 ( 0.000 0.000 -1.797) 1.797 2.018 ( 0.000 0.000 1.328) 1.328 2.057 ( 0.000 0.000 0.110) 0.110 2.086 ( 0.000 0.000 -2.001) 2.001 2.105 ( 0.000 0.000 1.799) 1.799 2.116 ( 0.000 0.000 -0.581) 0.581 2.116 ( 0.000 0.000 -0.581) 0.581 2.141 ( 0.000 0.000 -2.127) 2.127 2.201 ( 0.000 -0.000 0.598) 0.598 2.201 ( 0.000 0.000 0.598) 0.598 2.217 ( 0.000 0.000 -2.611) 2.611 2.241 ( 0.000 0.000 -0.227) 0.227 2.251 ( 0.000 0.000 -1.154) 1.154 2.251 ( 0.000 0.000 -1.154) 1.154 2.288 ( 0.000 0.000 -0.838) 0.838 2.344 ( 0.000 -0.000 0.120) 0.120 2.344 ( 0.000 0.000 0.120) 0.120 2.370 ( 0.000 0.000 0.085) 0.085 2.431 ( -0.000 0.000 -2.199) 2.199 2.431 ( 0.000 -0.000 -1.488) 1.488 2.431 ( 0.000 0.000 -1.488) 1.488 2.462 ( 0.000 0.000 -3.108) 3.108 2.546 ( 0.000 0.000 1.068) 1.068 2.572 ( 0.000 0.000 1.088) 1.088 2.572 ( 0.000 0.000 1.088) 1.088 2.582 ( 0.000 0.000 0.332) 0.332 2.601 ( 0.000 0.000 -2.425) 2.425 2.643 ( 0.000 0.000 -3.526) 3.526 2.762 ( -0.000 -0.000 0.011) 0.011 2.762 ( -0.000 0.000 0.011) 0.011 2.764 ( 0.000 0.000 0.096) 0.096 2.773 ( 0.000 0.000 -0.887) 0.887 2.999 ( 0.000 0.000 1.964) 1.964 3.004 ( 0.000 0.000 3.860) 3.860 3.044 ( 0.000 0.000 1.166) 1.166 3.079 ( 0.000 0.000 1.849) 1.849 3.079 ( 0.000 0.000 1.849) 1.849 3.141 ( 0.000 0.000 1.296) 1.296 3.168 ( 0.000 0.000 -0.013) 0.013 3.203 ( 0.000 0.000 -1.968) 1.968 3.257 ( 0.000 -0.000 -3.459) 3.459 3.257 ( 0.000 0.000 -3.459) 3.459 3.475 ( -0.000 -0.000 3.545) 3.545 3.483 ( 0.000 0.000 -0.526) 0.526 3.483 ( 0.000 0.000 -0.526) 0.526 3.534 ( 0.000 0.000 2.339) 2.339 3.622 ( 0.000 -0.000 -0.276) 0.276 3.622 ( 0.000 0.000 -0.276) 0.276 3.643 ( 0.000 0.000 -1.166) 1.166 3.681 ( 0.000 0.000 -0.040) 0.040 3.801 ( 0.000 0.000 -4.069) 4.069 3.809 ( -0.000 -0.000 0.292) 0.292 3.809 ( 0.000 0.000 0.292) 0.292 3.882 ( -0.000 0.000 -5.450) 5.450 3.885 ( 0.000 -0.000 -0.010) 0.010 3.885 ( 0.000 0.000 -0.010) 0.010 4.358 ( 0.000 0.000 -0.585) 0.585 4.362 ( 0.000 0.000 -0.527) 0.527 8.577 ( 0.000 0.000 0.223) 0.223 8.605 ( 0.000 0.000 -0.727) 0.727 8.745 ( 0.000 0.000 -1.696) 1.696 8.745 ( 0.000 0.000 -1.696) 1.696 8.805 ( 0.000 0.000 -0.883) 0.883 8.805 ( 0.000 0.000 -0.883) 0.883 9.329 ( 0.000 0.000 0.244) 0.244 9.340 ( 0.000 0.000 -0.227) 0.227 10.479 ( 0.000 0.000 -0.818) 0.818 10.484 ( 0.000 0.000 -0.917) 0.917 10.546 ( 0.000 0.000 -0.305) 0.305 10.546 ( 0.000 0.000 -0.305) 0.305 10.986 ( 0.000 0.000 -12.507) 12.507 10.986 ( 0.000 0.000 -12.507) 12.507 11.984 ( 0.000 0.000 3.614) 3.614 12.015 ( 0.000 0.000 0.576) 0.576 12.247 ( 0.000 0.000 15.161) 15.161 12.375 ( 0.000 0.000 8.580) 8.580 12.759 ( 0.000 0.000 -1.859) 1.859 12.759 ( 0.000 0.000 -1.859) 1.859 13.020 ( 0.000 0.000 4.830) 4.830 13.020 ( 0.000 0.000 4.830) 4.830 14.428 ( 0.000 0.000 2.589) 2.589 14.455 ( 0.000 0.000 1.538) 1.538 ======================= Grid point 75 (19/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 0.000 0.000 0.000) 0.000 0.538 ( -0.000 -0.000 0.000) 0.000 0.581 ( 0.000 0.000 -0.000) 0.000 0.581 ( -0.000 0.000 -0.000) 0.000 0.752 ( -0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 0.000) 0.000 0.808 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.896 ( -0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 -0.000) 0.000 1.022 ( -0.000 0.000 0.000) 0.000 1.022 ( -0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 -0.000 0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.074 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.262 ( -0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.385 ( -0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.576 ( -0.000 0.000 0.000) 0.000 1.595 ( -0.000 0.000 0.000) 0.000 1.605 ( 0.000 -0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.613 ( -0.000 0.000 -0.000) 0.000 1.640 ( -0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.808 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.841 ( -0.000 0.000 0.000) 0.000 1.847 ( -0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.924 ( -0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.022 ( -0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 -0.000) 0.000 2.061 ( 0.000 -0.000 0.000) 0.000 2.061 ( -0.000 0.000 0.000) 0.000 2.096 ( -0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.157 ( -0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 -0.000 0.000) 0.000 2.244 ( -0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 -0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.324 ( -0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.506 ( -0.000 0.000 0.000) 0.000 2.506 ( -0.000 0.000 0.000) 0.000 2.547 ( -0.000 -0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 -0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.091 ( -0.000 0.000 0.000) 0.000 3.161 ( 0.000 -0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.486 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.582 ( -0.000 0.000 0.000) 0.000 3.651 ( -0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.765 ( -0.000 -0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 -0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 4.356 ( -0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 8.586 ( 0.000 0.000 0.000) 0.000 8.603 ( 0.000 -0.000 0.000) 0.000 8.740 ( 0.000 0.000 0.000) 0.000 8.740 ( 0.000 0.000 0.000) 0.000 8.767 ( 0.000 0.000 0.000) 0.000 8.767 ( 0.000 0.000 0.000) 0.000 9.313 ( 0.000 -0.000 0.000) 0.000 9.346 ( 0.000 0.000 0.000) 0.000 10.486 ( 0.000 0.000 0.000) 0.000 10.498 ( 0.000 0.000 0.000) 0.000 10.498 ( -0.000 0.000 0.000) 0.000 10.509 ( 0.000 0.000 0.000) 0.000 10.765 ( -0.000 0.000 0.000) 0.000 10.765 ( 0.000 0.000 0.000) 0.000 11.966 ( 0.000 0.000 0.000) 0.000 12.058 ( 0.000 0.000 0.000) 0.000 12.186 ( -0.000 0.000 0.000) 0.000 12.755 ( -0.000 0.000 0.000) 0.000 12.755 ( 0.000 0.000 0.000) 0.000 12.981 ( -0.000 0.000 0.000) 0.000 12.981 ( 0.000 0.000 0.000) 0.000 13.183 ( 0.000 0.000 0.000) 0.000 14.406 ( -0.000 0.000 0.000) 0.000 14.529 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 77 (20/24) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -2.049 -0.847 0.000) 2.217 0.576 ( 3.570 1.203 0.000) 3.767 0.597 ( 1.130 -1.291 -0.000) 1.716 0.623 ( -0.361 0.850 0.000) 0.924 0.643 ( -1.500 0.775 0.000) 1.688 0.715 ( -2.977 0.279 0.000) 2.990 0.739 ( -0.767 -0.144 0.000) 0.780 0.762 ( -1.751 -0.342 0.000) 1.784 0.813 ( 0.502 1.046 0.000) 1.161 0.848 ( 2.266 -0.530 0.000) 2.328 0.871 ( 0.408 -1.404 0.000) 1.462 0.891 ( -1.449 -0.827 0.000) 1.668 0.899 ( -1.297 1.102 0.000) 1.702 0.977 ( -3.347 -0.131 0.000) 3.349 0.982 ( -5.079 0.947 0.000) 5.166 0.987 ( -2.952 -2.793 -0.000) 4.064 1.022 ( -3.157 -0.384 0.000) 3.180 1.031 ( -0.599 -0.785 0.000) 0.987 1.059 ( 1.380 2.910 0.000) 3.221 1.089 ( 1.028 -0.375 0.000) 1.095 1.168 ( 0.963 1.983 -0.000) 2.205 1.169 ( 2.891 0.377 0.000) 2.915 1.239 ( 2.592 -1.427 0.000) 2.959 1.268 ( 1.038 0.967 0.000) 1.419 1.303 ( 3.042 -1.795 0.000) 3.532 1.328 ( 2.441 1.026 0.000) 2.648 1.339 ( 0.174 -2.189 0.000) 2.196 1.357 ( 1.242 2.422 0.000) 2.722 1.423 ( -2.638 0.869 0.000) 2.777 1.447 ( -4.789 0.499 0.000) 4.815 1.455 ( 5.123 -0.721 0.000) 5.174 1.483 ( 0.235 -1.366 0.000) 1.386 1.523 ( 1.420 -2.090 0.000) 2.527 1.572 ( -1.568 1.091 0.000) 1.911 1.590 ( -2.298 0.006 0.000) 2.298 1.604 ( -0.329 0.624 0.000) 0.706 1.610 ( -2.801 0.470 0.000) 2.840 1.637 ( 1.950 -0.068 0.000) 1.951 1.675 ( -5.820 -1.363 0.000) 5.978 1.696 ( 3.579 0.127 0.000) 3.581 1.719 ( -2.401 2.253 0.000) 3.292 1.782 ( -2.169 1.276 0.000) 2.517 1.799 ( -0.531 0.093 0.000) 0.539 1.819 ( -1.564 -2.394 0.000) 2.860 1.854 ( 0.062 0.507 0.000) 0.511 1.900 ( -1.038 0.452 0.000) 1.132 1.915 ( 0.320 -0.067 0.000) 0.327 1.924 ( 1.096 -2.174 0.000) 2.434 1.963 ( -0.863 -1.595 0.000) 1.814 1.972 ( 2.732 1.963 0.000) 3.364 2.013 ( -0.323 -0.349 0.000) 0.476 2.025 ( -0.088 0.218 0.000) 0.235 2.042 ( -1.261 0.144 0.000) 1.269 2.066 ( 0.879 0.717 0.000) 1.135 2.066 ( -0.811 0.804 0.000) 1.142 2.088 ( -1.713 -0.243 0.000) 1.731 2.099 ( 0.484 -1.215 0.000) 1.308 2.108 ( -2.276 1.663 -0.000) 2.819 2.118 ( 1.827 0.424 0.000) 1.876 2.147 ( -0.452 -0.079 0.000) 0.459 2.206 ( 1.877 -1.207 0.000) 2.231 2.236 ( -0.313 -0.520 0.000) 0.607 2.250 ( 0.100 0.876 0.000) 0.881 2.279 ( 1.153 -0.628 0.000) 1.313 2.294 ( 1.714 0.399 -0.000) 1.759 2.296 ( -1.428 -0.269 0.000) 1.453 2.327 ( 0.889 -0.397 0.000) 0.973 2.346 ( -0.746 -0.396 0.000) 0.844 2.389 ( 4.103 1.601 0.000) 4.404 2.430 ( 0.048 -1.310 0.000) 1.311 2.440 ( 0.866 -0.051 0.000) 0.867 2.451 ( 1.598 0.953 0.000) 1.861 2.496 ( -1.035 0.205 0.000) 1.055 2.499 ( -0.352 -1.144 0.000) 1.197 2.554 ( 0.611 0.229 0.000) 0.653 2.558 ( 4.445 1.727 -0.000) 4.769 2.568 ( 2.250 -0.056 0.000) 2.251 2.586 ( -0.339 -0.024 0.000) 0.339 2.605 ( 0.761 -0.722 0.000) 1.048 2.708 ( 1.816 -0.562 0.000) 1.901 2.838 ( 2.559 0.011 0.000) 2.559 2.852 ( -0.723 -0.103 0.000) 0.731 2.865 ( -2.150 0.220 0.000) 2.161 3.006 ( -2.781 -0.421 0.000) 2.813 3.026 ( 0.225 0.727 0.000) 0.761 3.060 ( -0.524 0.020 0.000) 0.525 3.087 ( 2.160 -0.045 0.000) 2.160 3.118 ( 3.901 -0.006 0.000) 3.901 3.120 ( 4.445 -0.560 0.000) 4.481 3.150 ( -0.684 0.064 0.000) 0.687 3.246 ( -0.816 0.121 0.000) 0.825 3.392 ( -5.946 0.345 0.000) 5.956 3.444 ( -0.311 0.279 0.000) 0.418 3.523 ( 2.092 -0.719 0.000) 2.212 3.530 ( -2.035 0.367 0.000) 2.068 3.567 ( -1.126 0.494 0.000) 1.229 3.588 ( 0.317 -1.000 0.000) 1.049 3.629 ( -1.789 0.108 0.000) 1.793 3.691 ( -0.581 1.220 0.000) 1.352 3.723 ( 1.350 -1.087 0.000) 1.733 3.742 ( -1.925 -1.207 0.000) 2.272 3.778 ( 0.511 1.528 0.000) 1.611 3.820 ( 1.864 0.194 0.000) 1.874 3.874 ( -1.256 -0.523 0.000) 1.361 3.894 ( -0.017 -0.071 -0.000) 0.073 3.912 ( -0.707 0.212 0.000) 0.738 4.356 ( 0.099 -0.002 0.000) 0.099 4.377 ( -0.829 0.002 0.000) 0.829 8.586 ( 0.025 -0.002 0.000) 0.025 8.597 ( -0.438 0.005 0.000) 0.438 8.743 ( 0.291 -0.423 0.000) 0.513 8.752 ( 0.966 0.409 0.000) 1.049 8.762 ( -0.440 0.436 0.000) 0.619 8.772 ( 0.283 -0.420 0.000) 0.506 9.318 ( 0.444 -0.018 0.000) 0.444 9.341 ( -0.482 0.028 0.000) 0.483 10.453 ( -0.729 0.036 0.000) 0.730 10.477 ( -0.843 0.008 0.000) 0.843 10.538 ( 3.758 -0.296 0.000) 3.770 10.629 ( 6.890 0.239 0.000) 6.894 10.728 ( -3.522 0.239 0.000) 3.531 10.770 ( 0.036 -0.240 0.000) 0.243 11.984 ( 1.491 -0.023 0.000) 1.491 12.046 ( -1.143 0.017 0.000) 1.143 12.236 ( 5.331 0.039 0.000) 5.331 12.655 ( -9.680 -0.141 0.000) 9.681 12.785 ( 2.837 0.091 0.000) 2.839 12.944 ( -3.313 -0.012 0.000) 3.313 12.995 ( 1.381 -0.046 0.000) 1.382 13.117 ( -4.793 0.089 0.000) 4.794 14.423 ( 1.607 -0.038 0.000) 1.607 14.510 ( -1.751 0.024 0.000) 1.752 ======================= Grid point 79 (21/24) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -3.572 1.241 0.000) 3.782 0.511 ( 3.572 -1.241 0.000) 3.782 0.641 ( 0.929 -2.818 0.000) 2.967 0.641 ( -0.929 2.818 0.000) 2.967 0.689 ( -3.196 -1.067 0.000) 3.369 0.689 ( 3.196 1.067 0.000) 3.369 0.729 ( -1.691 -2.903 0.000) 3.359 0.729 ( 1.691 2.903 0.000) 3.359 0.815 ( -2.551 -2.393 0.000) 3.498 0.815 ( 2.551 2.393 0.000) 3.498 0.861 ( 1.876 -2.313 0.000) 2.979 0.861 ( -1.876 2.313 0.000) 2.979 0.925 ( -1.888 0.840 0.000) 2.066 0.925 ( 1.888 -0.840 0.000) 2.066 0.944 ( 1.150 -0.630 0.000) 1.311 0.944 ( -1.150 0.630 0.000) 1.311 1.003 ( 1.505 -1.421 0.000) 2.070 1.003 ( -1.505 1.421 0.000) 2.070 1.079 ( -0.846 -2.282 0.000) 2.434 1.079 ( 0.846 2.282 0.000) 2.434 1.209 ( 0.174 -0.553 0.000) 0.580 1.209 ( -0.174 0.553 0.000) 0.580 1.287 ( -0.685 0.212 0.000) 0.717 1.287 ( 0.685 -0.212 0.000) 0.717 1.340 ( 0.628 -2.686 0.000) 2.758 1.340 ( -0.628 2.686 0.000) 2.758 1.351 ( 2.067 -1.580 0.000) 2.602 1.351 ( -2.067 1.580 0.000) 2.602 1.387 ( -1.741 -0.735 0.000) 1.890 1.387 ( 1.741 0.735 0.000) 1.890 1.523 ( 2.470 -2.485 0.000) 3.504 1.523 ( -2.470 2.485 0.000) 3.504 1.550 ( 1.145 -2.106 0.000) 2.397 1.550 ( -1.145 2.106 0.000) 2.397 1.555 ( -0.596 0.112 0.000) 0.607 1.555 ( 0.596 -0.112 0.000) 0.607 1.589 ( 1.913 -1.320 0.000) 2.324 1.589 ( -1.913 1.320 0.000) 2.324 1.677 ( -1.827 0.602 0.000) 1.924 1.677 ( 1.827 -0.602 0.000) 1.924 1.746 ( -1.668 -0.182 0.000) 1.678 1.746 ( 1.668 0.182 0.000) 1.678 1.796 ( -0.427 -0.884 0.000) 0.982 1.796 ( 0.427 0.884 0.000) 0.982 1.869 ( -1.430 0.194 0.000) 1.443 1.869 ( 1.430 -0.194 0.000) 1.443 1.925 ( -0.675 -1.104 0.000) 1.294 1.925 ( 0.675 1.104 0.000) 1.294 1.988 ( 2.330 -2.833 0.000) 3.668 1.988 ( -2.330 2.833 0.000) 3.668 2.011 ( -1.095 -0.872 0.000) 1.400 2.011 ( 1.095 0.872 0.000) 1.400 2.033 ( 1.399 -2.819 0.000) 3.147 2.033 ( -1.399 2.819 0.000) 3.147 2.073 ( -1.314 -0.403 0.000) 1.375 2.073 ( 1.314 0.403 0.000) 1.375 2.103 ( -0.498 -0.695 0.000) 0.855 2.103 ( 0.498 0.695 0.000) 0.855 2.141 ( 0.322 -0.179 0.000) 0.368 2.141 ( -0.322 0.179 0.000) 0.368 2.236 ( 0.738 -1.952 0.000) 2.087 2.236 ( -0.738 1.952 0.000) 2.087 2.254 ( -1.441 -0.603 -0.000) 1.562 2.254 ( 1.441 0.603 0.000) 1.562 2.311 ( -1.050 -2.499 0.000) 2.711 2.311 ( 1.050 2.499 0.000) 2.711 2.331 ( -0.327 -1.957 0.000) 1.984 2.331 ( 0.327 1.957 0.000) 1.984 2.431 ( -0.320 -2.972 0.000) 2.989 2.431 ( 0.320 2.972 0.000) 2.989 2.466 ( 1.102 -2.740 0.000) 2.953 2.466 ( -1.102 2.740 0.000) 2.953 2.491 ( 0.701 -0.453 0.000) 0.835 2.491 ( -0.701 0.453 0.000) 0.835 2.568 ( -0.766 -0.039 0.000) 0.767 2.568 ( 0.766 0.039 0.000) 0.767 2.602 ( -0.579 -0.119 0.000) 0.591 2.602 ( 0.579 0.119 0.000) 0.591 2.678 ( -4.761 -1.183 0.000) 4.905 2.678 ( 4.761 1.183 0.000) 4.905 2.834 ( -0.618 -0.533 0.000) 0.817 2.834 ( 0.618 0.533 0.000) 0.817 2.927 ( -4.460 -0.091 0.000) 4.461 2.927 ( 4.460 0.091 0.000) 4.461 3.042 ( -1.108 -0.338 0.000) 1.158 3.042 ( 1.108 0.338 0.000) 1.158 3.118 ( -1.391 0.020 0.000) 1.392 3.118 ( 1.391 -0.020 0.000) 1.392 3.202 ( -2.194 -0.887 0.000) 2.366 3.202 ( 2.194 0.887 0.000) 2.366 3.258 ( -6.175 0.228 -0.000) 6.180 3.258 ( 6.175 -0.228 0.000) 6.180 3.470 ( -2.795 0.595 0.000) 2.858 3.470 ( 2.795 -0.595 0.000) 2.858 3.554 ( 0.715 -0.400 0.000) 0.820 3.554 ( -0.715 0.400 0.000) 0.820 3.595 ( -0.941 0.443 0.000) 1.040 3.595 ( 0.941 -0.443 0.000) 1.040 3.703 ( -1.549 -1.642 0.000) 2.258 3.703 ( 1.549 1.642 0.000) 2.258 3.761 ( 2.003 -2.212 0.000) 2.984 3.761 ( -2.003 2.212 0.000) 2.984 3.849 ( -1.027 -1.110 0.000) 1.512 3.849 ( 1.027 1.110 0.000) 1.512 3.899 ( 0.545 -0.444 0.000) 0.703 3.899 ( -0.545 0.444 0.000) 0.703 4.362 ( -0.505 0.006 0.000) 0.505 4.362 ( 0.505 -0.006 0.000) 0.505 8.589 ( -0.291 0.008 0.000) 0.291 8.589 ( 0.291 -0.008 0.000) 0.291 8.751 ( 0.524 -0.606 0.000) 0.801 8.751 ( -0.524 0.606 0.000) 0.801 8.770 ( -0.595 -0.568 0.000) 0.822 8.770 ( 0.595 0.568 0.000) 0.822 9.329 ( -0.619 0.063 0.000) 0.622 9.329 ( 0.619 -0.063 0.000) 0.622 10.458 ( -0.817 0.012 0.000) 0.817 10.458 ( 0.817 -0.012 0.000) 0.817 10.635 ( -5.153 0.389 0.000) 5.167 10.635 ( 5.153 -0.389 0.000) 5.167 10.741 ( -3.435 -0.369 0.000) 3.455 10.741 ( 3.435 0.369 0.000) 3.455 12.017 ( -1.603 0.055 0.000) 1.604 12.017 ( 1.603 -0.055 0.000) 1.604 12.415 ( -11.707 -0.155 0.000) 11.708 12.415 ( 11.707 0.155 0.000) 11.708 12.862 ( -4.321 -0.082 0.000) 4.322 12.862 ( 4.321 0.082 0.000) 4.322 13.037 ( -2.848 0.152 0.000) 2.852 13.037 ( 2.848 -0.152 0.000) 2.852 14.466 ( -2.394 0.081 0.000) 2.395 14.466 ( 2.394 -0.081 0.000) 2.395 ======================= Grid point 87 (22/24) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -3.134 0.433 0.000) 3.163 0.547 ( 1.534 -2.617 0.000) 3.034 0.560 ( -1.743 -2.001 -0.000) 2.654 0.593 ( -4.061 -3.559 0.000) 5.400 0.673 ( 1.701 1.505 0.000) 2.271 0.697 ( -1.026 -3.023 0.000) 3.193 0.720 ( -1.353 0.826 0.000) 1.585 0.724 ( -0.108 -1.040 0.000) 1.046 0.828 ( -0.676 -2.431 0.000) 2.523 0.838 ( -0.133 0.165 0.000) 0.212 0.873 ( -3.021 -1.267 0.000) 3.275 0.879 ( -0.487 3.098 0.000) 3.136 0.897 ( 0.845 -1.581 0.000) 1.792 0.924 ( -3.851 -1.209 0.000) 4.036 0.957 ( -1.077 -3.413 0.000) 3.579 1.002 ( -2.532 -0.792 0.000) 2.653 1.012 ( -0.225 -0.238 -0.000) 0.328 1.030 ( 0.698 2.066 0.000) 2.180 1.096 ( 2.853 0.369 -0.000) 2.877 1.102 ( 1.098 1.921 0.000) 2.213 1.178 ( 3.342 -2.552 0.000) 4.205 1.186 ( 1.794 0.970 0.000) 2.039 1.220 ( -1.548 2.039 0.000) 2.561 1.266 ( 0.010 -0.580 0.000) 0.580 1.326 ( 0.697 3.329 0.000) 3.401 1.340 ( 0.018 1.678 0.000) 1.679 1.356 ( 2.245 0.236 -0.000) 2.257 1.382 ( -0.971 -2.426 0.000) 2.613 1.410 ( 2.774 0.300 0.000) 2.790 1.438 ( -2.058 -1.822 0.000) 2.749 1.459 ( 0.437 2.867 0.000) 2.900 1.488 ( -0.997 1.974 0.000) 2.211 1.497 ( -0.395 0.120 0.000) 0.413 1.545 ( -1.834 -2.222 0.000) 2.881 1.580 ( -0.625 -0.668 0.000) 0.915 1.616 ( -0.956 -2.732 0.000) 2.895 1.632 ( 2.002 -0.240 0.000) 2.017 1.639 ( 0.210 2.029 0.000) 2.040 1.657 ( -2.697 0.700 0.000) 2.786 1.701 ( 0.796 -6.474 0.000) 6.523 1.716 ( 1.894 1.426 0.000) 2.371 1.738 ( -2.639 -0.329 -0.000) 2.660 1.774 ( -1.534 -2.020 0.000) 2.536 1.809 ( -1.861 -0.129 0.000) 1.866 1.833 ( -1.957 -0.645 0.000) 2.061 1.884 ( -1.612 -2.705 0.000) 3.149 1.912 ( -0.495 0.052 -0.000) 0.498 1.912 ( 0.027 0.227 0.000) 0.229 1.954 ( -1.110 1.521 0.000) 1.883 1.979 ( -1.034 -1.203 0.000) 1.587 1.992 ( 1.526 0.127 0.000) 1.531 2.022 ( -0.739 0.007 0.000) 0.739 2.072 ( 0.447 -3.083 -0.000) 3.115 2.073 ( -0.267 0.141 0.000) 0.302 2.086 ( 0.839 0.386 0.000) 0.923 2.091 ( 0.772 0.493 0.000) 0.915 2.101 ( 2.054 2.717 -0.000) 3.406 2.108 ( 1.127 1.002 0.000) 1.508 2.145 ( 1.020 1.107 0.000) 1.505 2.155 ( 0.745 0.347 -0.000) 0.822 2.204 ( -0.415 1.454 0.000) 1.512 2.222 ( 0.425 -0.567 0.000) 0.708 2.270 ( -0.160 -1.122 -0.000) 1.134 2.271 ( -2.119 -0.088 0.000) 2.121 2.279 ( 0.575 1.084 0.000) 1.227 2.329 ( 1.231 1.010 0.000) 1.593 2.350 ( -0.307 3.158 0.000) 3.173 2.363 ( 0.141 0.614 0.000) 0.630 2.366 ( 2.928 -2.202 0.000) 3.664 2.413 ( -1.348 0.285 0.000) 1.378 2.443 ( -0.394 -0.527 0.000) 0.658 2.446 ( 0.398 -0.784 0.000) 0.879 2.526 ( 1.203 1.023 0.000) 1.579 2.531 ( -0.572 3.321 0.000) 3.370 2.551 ( 1.162 0.637 0.000) 1.326 2.564 ( 4.071 -0.591 0.000) 4.114 2.585 ( 1.016 0.991 0.000) 1.419 2.594 ( 0.065 0.001 0.000) 0.065 2.623 ( 1.933 2.645 0.000) 3.276 2.729 ( 0.429 2.314 0.000) 2.354 2.834 ( -1.864 -2.839 0.000) 3.396 2.843 ( -1.116 -0.759 0.000) 1.349 2.881 ( 3.782 3.703 0.000) 5.293 3.020 ( -0.655 0.904 0.000) 1.116 3.055 ( 3.095 -0.956 0.000) 3.240 3.090 ( 0.377 1.329 0.000) 1.382 3.100 ( 1.816 1.289 0.000) 2.227 3.116 ( -0.522 3.518 0.000) 3.557 3.121 ( 1.557 0.905 -0.000) 1.801 3.141 ( 0.026 -0.484 0.000) 0.485 3.243 ( -0.242 -0.673 0.000) 0.715 3.341 ( -3.494 -4.464 0.000) 5.669 3.466 ( 0.424 0.307 0.000) 0.523 3.508 ( -1.506 -2.632 -0.000) 3.032 3.516 ( 0.046 1.394 0.000) 1.395 3.552 ( -0.371 -0.171 0.000) 0.408 3.605 ( -0.133 1.105 0.000) 1.113 3.621 ( -0.672 -0.981 0.000) 1.190 3.681 ( 0.454 -2.225 0.000) 2.271 3.723 ( -2.978 -0.853 0.000) 3.098 3.729 ( 0.111 2.461 -0.000) 2.463 3.780 ( 1.726 -1.383 0.000) 2.212 3.832 ( 1.154 0.418 0.000) 1.227 3.869 ( -2.139 0.100 0.000) 2.141 3.889 ( -0.502 -0.178 0.000) 0.532 3.896 ( -0.280 -1.498 -0.000) 1.523 4.355 ( -0.039 -0.034 0.000) 0.051 4.368 ( -0.633 -0.639 0.000) 0.899 8.586 ( 0.020 0.026 0.000) 0.032 8.594 ( -0.281 -0.292 0.000) 0.405 8.736 ( -0.436 -0.090 0.000) 0.445 8.747 ( -0.621 -0.940 0.000) 1.127 8.767 ( 1.197 0.889 0.000) 1.491 8.786 ( 0.366 0.642 0.000) 0.739 9.323 ( 0.400 0.454 0.000) 0.606 9.339 ( -0.167 -0.241 0.000) 0.293 10.462 ( 0.311 0.226 0.000) 0.385 10.472 ( -0.399 -0.418 0.000) 0.579 10.522 ( 0.679 1.076 0.000) 1.272 10.668 ( -3.968 -4.197 0.000) 5.776 10.719 ( 6.012 5.749 0.000) 8.319 10.808 ( 1.584 1.813 0.000) 2.407 11.995 ( 0.904 0.967 0.000) 1.324 12.037 ( -0.776 -0.825 0.000) 1.133 12.279 ( 4.517 4.398 0.000) 6.305 12.617 ( -6.642 -6.196 0.000) 9.083 12.746 ( -0.156 -0.513 0.000) 0.536 12.887 ( -4.252 -4.176 0.000) 5.959 13.025 ( 1.690 1.792 0.000) 2.463 13.093 ( -1.675 -1.865 0.000) 2.506 14.435 ( 1.099 1.195 0.000) 1.623 14.497 ( -1.203 -1.273 0.000) 1.752 ======================= Grid point 89 (23/24) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 2.442 -1.722 0.000) 2.988 0.513 ( -2.234 -0.844 0.000) 2.388 0.541 ( -1.001 -6.077 0.000) 6.159 0.581 ( 0.723 -6.223 0.000) 6.265 0.663 ( -0.359 -0.174 0.000) 0.399 0.687 ( -0.082 -1.189 0.000) 1.191 0.714 ( 0.392 2.052 0.000) 2.089 0.754 ( -1.358 0.361 0.000) 1.405 0.801 ( -1.352 -0.525 0.000) 1.450 0.809 ( 2.313 -2.571 0.000) 3.458 0.863 ( 1.382 -3.521 0.000) 3.782 0.864 ( -0.781 -3.528 -0.000) 3.613 0.889 ( 1.949 2.312 0.000) 3.024 0.913 ( -1.859 0.918 0.000) 2.073 0.955 ( 2.958 0.656 0.000) 3.029 0.956 ( -2.488 0.591 -0.000) 2.557 1.021 ( -0.704 1.817 0.000) 1.949 1.034 ( 1.482 3.189 -0.000) 3.517 1.101 ( -0.684 2.506 0.000) 2.598 1.130 ( 0.954 1.768 0.000) 2.009 1.185 ( -3.296 -2.602 0.000) 4.200 1.204 ( -0.679 0.579 0.000) 0.892 1.250 ( -0.736 -2.849 0.000) 2.943 1.253 ( 2.402 -4.095 -0.000) 4.748 1.343 ( 1.099 2.399 0.000) 2.639 1.350 ( 1.061 1.611 0.000) 1.929 1.368 ( -1.499 0.574 0.000) 1.605 1.377 ( -1.061 0.337 0.000) 1.114 1.403 ( 0.191 1.550 0.000) 1.562 1.414 ( -0.169 1.280 0.000) 1.291 1.482 ( 1.612 0.338 0.000) 1.647 1.494 ( 0.694 -1.152 -0.000) 1.345 1.533 ( 0.652 -0.733 0.000) 0.981 1.542 ( 0.583 0.000 0.000) 0.583 1.560 ( -2.438 -1.318 0.000) 2.772 1.564 ( 0.779 -1.165 0.000) 1.401 1.609 ( -0.177 1.655 0.000) 1.664 1.632 ( -0.247 1.933 0.000) 1.949 1.670 ( 0.355 0.063 0.000) 0.361 1.679 ( -2.069 -0.673 0.000) 2.176 1.730 ( 0.732 -3.586 0.000) 3.660 1.738 ( 0.259 -1.674 0.000) 1.694 1.759 ( -1.629 1.222 -0.000) 2.036 1.773 ( 1.313 -1.194 0.000) 1.774 1.830 ( 1.773 -2.862 0.000) 3.367 1.853 ( -1.224 -3.051 0.000) 3.287 1.912 ( 0.141 -0.088 0.000) 0.167 1.917 ( -0.112 0.360 0.000) 0.377 1.960 ( 0.993 0.498 0.000) 1.111 1.977 ( 0.623 -1.152 0.000) 1.310 1.994 ( -0.885 -0.287 0.000) 0.931 2.014 ( 0.487 -1.032 -0.000) 1.141 2.040 ( -1.181 1.633 0.000) 2.016 2.082 ( 0.272 0.066 0.000) 0.280 2.091 ( -0.997 0.783 0.000) 1.268 2.104 ( 0.005 0.444 -0.000) 0.444 2.129 ( -0.425 3.181 -0.000) 3.209 2.132 ( 0.723 1.475 0.000) 1.643 2.144 ( 0.625 0.884 -0.000) 1.083 2.158 ( -0.774 2.074 0.000) 2.214 2.208 ( 0.380 -0.073 0.000) 0.387 2.234 ( -0.798 -1.715 0.000) 1.891 2.243 ( 0.595 -0.810 0.000) 1.005 2.273 ( -0.182 -1.592 0.000) 1.602 2.299 ( 2.685 2.964 0.000) 3.999 2.324 ( -2.175 1.105 0.000) 2.440 2.355 ( -0.562 0.353 0.000) 0.664 2.357 ( 1.087 1.850 -0.000) 2.146 2.397 ( -0.930 0.101 0.000) 0.936 2.411 ( 0.975 -2.215 -0.000) 2.420 2.438 ( -0.027 -2.015 0.000) 2.015 2.446 ( -0.587 -2.632 0.000) 2.697 2.530 ( 0.176 3.043 0.000) 3.048 2.544 ( 1.059 3.337 0.000) 3.501 2.571 ( -0.222 0.071 0.000) 0.233 2.576 ( -1.301 0.679 0.000) 1.467 2.598 ( -0.048 -0.234 -0.000) 0.239 2.600 ( 0.169 -0.253 0.000) 0.304 2.690 ( -3.720 2.478 0.000) 4.470 2.718 ( 5.116 2.270 0.000) 5.598 2.808 ( -1.853 -1.874 0.000) 2.635 2.825 ( 0.795 -1.684 0.000) 1.863 2.969 ( -4.104 3.540 0.000) 5.419 2.973 ( 4.608 3.836 0.000) 5.996 3.062 ( -1.911 1.830 0.000) 2.646 3.087 ( 0.929 3.746 0.000) 3.859 3.116 ( -0.820 -0.213 0.000) 0.848 3.116 ( 0.551 0.142 0.000) 0.569 3.161 ( 0.790 -2.923 0.000) 3.028 3.205 ( 3.245 -0.310 0.000) 3.260 3.244 ( -6.291 -2.295 0.000) 6.696 3.248 ( 2.633 -1.044 0.000) 2.832 3.463 ( 0.963 0.409 0.000) 1.046 3.480 ( -1.177 0.242 0.000) 1.201 3.544 ( 1.210 -0.171 0.000) 1.222 3.546 ( -0.710 -0.617 0.000) 0.941 3.600 ( 0.416 0.643 0.000) 0.766 3.611 ( 0.080 0.749 0.000) 0.753 3.670 ( -1.594 -1.619 0.000) 2.272 3.701 ( 1.207 -3.321 0.000) 3.534 3.744 ( 1.483 2.405 0.000) 2.825 3.789 ( -2.549 0.558 0.000) 2.610 3.827 ( 0.234 -1.064 0.000) 1.090 3.860 ( 1.440 -1.490 0.000) 2.073 3.879 ( -0.374 -0.123 0.000) 0.394 3.893 ( -0.314 -0.701 0.000) 0.768 4.358 ( 0.323 -0.314 0.000) 0.451 4.358 ( -0.324 -0.318 0.000) 0.454 8.588 ( 0.202 -0.056 -0.000) 0.210 8.589 ( -0.205 -0.062 0.000) 0.214 8.734 ( 0.264 -0.706 0.000) 0.754 8.738 ( -0.256 -1.008 0.000) 1.040 8.783 ( -0.544 0.969 0.000) 1.111 8.787 ( 0.533 0.694 0.000) 0.875 9.332 ( 0.439 0.260 0.000) 0.510 9.333 ( -0.449 0.215 -0.000) 0.497 10.464 ( -0.101 0.592 -0.193) 0.631 10.464 ( 0.073 0.599 0.193) 0.633 10.579 ( 4.130 -3.015 0.000) 5.113 10.583 ( -4.077 -3.240 0.000) 5.208 10.806 ( -2.200 4.111 0.000) 4.663 10.809 ( 2.189 3.891 0.000) 4.465 12.016 ( 1.131 0.005 0.000) 1.131 12.017 ( -1.124 -0.034 -0.000) 1.125 12.424 ( -9.554 1.009 -0.000) 9.607 12.427 ( 9.661 0.923 0.000) 9.705 12.796 ( -4.131 -4.645 0.000) 6.216 12.799 ( 4.041 -4.674 0.000) 6.179 13.057 ( 1.582 1.277 0.000) 2.033 13.059 ( -1.619 1.162 0.000) 1.993 14.465 ( 1.700 0.005 0.000) 1.700 14.466 ( -1.687 -0.054 0.000) 1.688 ======================= Grid point 103 (24/24) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.000 0.000 0.000) 0.000 0.456 ( 0.000 0.000 0.000) 0.000 0.507 ( 0.000 0.000 0.000) 0.000 0.507 ( 0.000 0.000 0.000) 0.000 0.673 ( 0.000 0.000 0.000) 0.000 0.673 ( 0.000 0.000 0.000) 0.000 0.760 ( -0.000 0.000 -0.550) 0.550 0.760 ( -0.000 -0.000 0.550) 0.550 0.767 ( 0.000 -0.000 0.000) 0.000 0.767 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 -0.000 -3.605) 3.605 0.823 ( -0.000 0.000 3.605) 3.605 0.905 ( 0.000 0.000 -4.115) 4.115 0.905 ( 0.000 0.000 4.115) 4.115 0.970 ( 0.000 0.000 -1.450) 1.450 0.970 ( 0.000 -0.000 1.450) 1.450 1.080 ( -0.000 0.000 -1.579) 1.579 1.080 ( 0.000 -0.000 1.579) 1.579 1.127 ( 0.000 -0.000 0.000) 0.000 1.127 ( 0.000 0.000 0.000) 0.000 1.164 ( -0.000 0.000 0.000) 0.000 1.164 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 -0.428) 0.428 1.220 ( 0.000 0.000 0.428) 0.428 1.365 ( 0.000 -0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 -2.556) 2.556 1.392 ( 0.000 0.000 2.556) 2.556 1.416 ( -0.000 -0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 -0.024) 0.024 1.517 ( -0.000 -0.000 0.024) 0.024 1.521 ( 0.000 -0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.538 ( -0.000 -0.000 0.000) 0.000 1.538 ( -0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 -1.370) 1.370 1.625 ( 0.000 0.000 1.370) 1.370 1.672 ( -0.000 0.000 -0.587) 0.587 1.672 ( 0.000 0.000 0.587) 0.587 1.704 ( 0.000 -0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.785 ( -0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.789 ( -0.000 -0.000 -0.126) 0.126 1.789 ( 0.000 -0.000 0.126) 0.126 1.921 ( -0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 -0.000 0.000) 0.000 1.977 ( -0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 -1.643) 1.643 1.990 ( 0.000 0.000 1.643) 1.643 2.057 ( 0.000 0.000 -0.225) 0.225 2.057 ( 0.000 0.000 0.225) 0.225 2.111 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.142 ( -0.000 0.000 -0.657) 0.657 2.142 ( 0.000 0.000 0.657) 0.657 2.194 ( 0.000 -0.000 -2.054) 2.054 2.194 ( -0.000 -0.000 2.054) 2.054 2.208 ( 0.000 -0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 -0.000 0.000) 0.000 2.236 ( -0.000 0.000 0.000) 0.000 2.347 ( 0.000 -0.000 -4.473) 4.473 2.347 ( -0.000 0.000 4.473) 4.473 2.359 ( -0.000 -0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.403 ( -0.000 -0.000 0.000) 0.000 2.403 ( -0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 -2.160) 2.160 2.405 ( 0.000 -0.000 2.160) 2.160 2.571 ( 0.000 0.000 -1.141) 1.141 2.571 ( 0.000 0.000 1.141) 1.141 2.585 ( 0.000 -0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.591 ( -0.000 0.000 -1.409) 1.409 2.591 ( 0.000 0.000 1.409) 1.409 2.763 ( -0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.766 ( -0.000 0.000 -0.041) 0.041 2.766 ( 0.000 -0.000 0.041) 0.041 3.026 ( 0.000 0.000 -0.692) 0.692 3.026 ( 0.000 0.000 0.692) 0.692 3.108 ( -0.000 -0.000 0.000) 0.000 3.108 ( -0.000 0.000 0.000) 0.000 3.109 ( -0.000 0.000 -3.705) 3.705 3.109 ( 0.000 -0.000 3.705) 3.705 3.176 ( 0.000 0.000 -0.688) 0.688 3.176 ( 0.000 0.000 0.688) 0.688 3.211 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 -2.189) 2.189 3.543 ( 0.000 0.000 2.189) 2.189 3.620 ( 0.000 -0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.647 ( -0.000 0.000 -2.175) 2.175 3.647 ( -0.000 0.000 2.175) 2.175 3.793 ( 0.000 0.000 -2.759) 2.759 3.793 ( 0.000 0.000 2.759) 2.759 3.813 ( -0.000 -0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 -0.169) 0.169 4.354 ( 0.000 0.000 0.169) 0.169 8.588 ( 0.000 0.000 -0.792) 0.792 8.588 ( 0.000 0.000 0.792) 0.792 8.726 ( 0.000 0.000 0.000) 0.000 8.726 ( 0.000 0.000 0.000) 0.000 8.794 ( 0.000 0.000 0.000) 0.000 8.794 ( 0.000 0.000 0.000) 0.000 9.335 ( 0.000 0.000 -0.296) 0.296 9.335 ( 0.000 0.000 0.296) 0.296 10.474 ( 0.000 0.000 -0.161) 0.161 10.474 ( 0.000 0.000 0.161) 0.161 10.543 ( 0.000 0.000 0.000) 0.000 10.543 ( 0.000 0.000 0.000) 0.000 10.854 ( 0.000 0.000 0.000) 0.000 10.854 ( 0.000 0.000 0.000) 0.000 12.016 ( 0.000 0.000 -0.360) 0.360 12.016 ( 0.000 0.000 0.360) 0.360 12.440 ( -0.000 0.000 -3.009) 3.009 12.440 ( 0.000 0.000 3.009) 3.009 12.738 ( 0.000 0.000 0.000) 0.000 12.738 ( 0.000 0.000 0.000) 0.000 13.071 ( 0.000 0.000 0.000) 0.000 13.071 ( 0.000 0.000 0.000) 0.000 14.465 ( 0.000 0.000 -0.699) 0.699 14.465 ( 0.000 0.000 0.699) 0.699 =================== 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 3/12672 10.0 1.788 1.788 2.897 -0.000 -0.000 0.000 3/12672 20.0 0.760 0.760 1.091 -0.000 -0.000 0.000 3/12672 30.0 0.477 0.477 0.645 -0.000 -0.000 0.000 3/12672 40.0 0.353 0.353 0.462 -0.000 -0.000 0.000 3/12672 50.0 0.283 0.283 0.364 -0.000 -0.000 0.000 3/12672 60.0 0.238 0.238 0.303 -0.000 -0.000 0.000 3/12672 70.0 0.205 0.205 0.260 -0.000 -0.000 0.000 3/12672 80.0 0.181 0.181 0.229 -0.000 -0.000 0.000 3/12672 90.0 0.162 0.162 0.205 -0.000 -0.000 0.000 3/12672 100.0 0.147 0.147 0.186 -0.000 -0.000 0.000 3/12672 110.0 0.135 0.135 0.171 -0.000 -0.000 0.000 3/12672 120.0 0.125 0.125 0.158 -0.000 -0.000 0.000 3/12672 130.0 0.116 0.116 0.148 -0.000 -0.000 0.000 3/12672 140.0 0.108 0.108 0.138 -0.000 -0.000 0.000 3/12672 150.0 0.102 0.102 0.130 -0.000 -0.000 0.000 3/12672 160.0 0.096 0.096 0.123 -0.000 -0.000 0.000 3/12672 170.0 0.091 0.091 0.117 -0.000 -0.000 0.000 3/12672 180.0 0.086 0.086 0.111 -0.000 -0.000 0.000 3/12672 190.0 0.082 0.082 0.106 -0.000 -0.000 0.000 3/12672 200.0 0.078 0.078 0.102 -0.000 -0.000 0.000 3/12672 210.0 0.075 0.075 0.097 -0.000 -0.000 0.000 3/12672 220.0 0.071 0.071 0.093 -0.000 -0.000 0.000 3/12672 230.0 0.069 0.069 0.090 -0.000 -0.000 0.000 3/12672 240.0 0.066 0.066 0.086 -0.000 -0.000 0.000 3/12672 250.0 0.063 0.063 0.083 -0.000 -0.000 0.000 3/12672 260.0 0.061 0.061 0.080 -0.000 -0.000 0.000 3/12672 270.0 0.059 0.059 0.078 -0.000 -0.000 0.000 3/12672 280.0 0.057 0.057 0.075 -0.000 -0.000 0.000 3/12672 290.0 0.055 0.055 0.073 -0.000 -0.000 0.000 3/12672 300.0 0.053 0.053 0.071 -0.000 -0.000 0.000 3/12672 310.0 0.052 0.052 0.069 -0.000 -0.000 0.000 3/12672 320.0 0.050 0.050 0.067 -0.000 -0.000 0.000 3/12672 330.0 0.049 0.049 0.065 -0.000 -0.000 0.000 3/12672 340.0 0.047 0.047 0.063 -0.000 -0.000 0.000 3/12672 350.0 0.046 0.046 0.061 -0.000 -0.000 0.000 3/12672 360.0 0.045 0.045 0.060 -0.000 -0.000 0.000 3/12672 370.0 0.044 0.044 0.058 -0.000 -0.000 0.000 3/12672 380.0 0.043 0.043 0.057 -0.000 -0.000 0.000 3/12672 390.0 0.041 0.041 0.055 -0.000 -0.000 0.000 3/12672 400.0 0.040 0.040 0.054 -0.000 -0.000 0.000 3/12672 410.0 0.040 0.040 0.053 -0.000 -0.000 0.000 3/12672 420.0 0.039 0.039 0.052 -0.000 -0.000 0.000 3/12672 430.0 0.038 0.038 0.050 -0.000 -0.000 0.000 3/12672 440.0 0.037 0.037 0.049 -0.000 -0.000 0.000 3/12672 450.0 0.036 0.036 0.048 -0.000 -0.000 0.000 3/12672 460.0 0.035 0.035 0.047 -0.000 -0.000 0.000 3/12672 470.0 0.035 0.035 0.046 -0.000 -0.000 0.000 3/12672 480.0 0.034 0.034 0.045 -0.000 -0.000 0.000 3/12672 490.0 0.033 0.033 0.044 -0.000 -0.000 0.000 3/12672 500.0 0.033 0.033 0.044 -0.000 -0.000 0.000 3/12672 510.0 0.032 0.032 0.043 -0.000 -0.000 0.000 3/12672 520.0 0.031 0.031 0.042 -0.000 -0.000 0.000 3/12672 530.0 0.031 0.031 0.041 -0.000 -0.000 0.000 3/12672 540.0 0.030 0.030 0.040 -0.000 -0.000 0.000 3/12672 550.0 0.030 0.030 0.040 -0.000 -0.000 0.000 3/12672 560.0 0.029 0.029 0.039 -0.000 -0.000 0.000 3/12672 570.0 0.029 0.029 0.038 -0.000 -0.000 0.000 3/12672 580.0 0.028 0.028 0.038 -0.000 -0.000 0.000 3/12672 590.0 0.028 0.028 0.037 -0.000 -0.000 0.000 3/12672 600.0 0.027 0.027 0.037 -0.000 -0.000 0.000 3/12672 610.0 0.027 0.027 0.036 -0.000 -0.000 0.000 3/12672 620.0 0.026 0.026 0.035 -0.000 -0.000 0.000 3/12672 630.0 0.026 0.026 0.035 -0.000 -0.000 0.000 3/12672 640.0 0.026 0.026 0.034 -0.000 -0.000 0.000 3/12672 650.0 0.025 0.025 0.034 -0.000 -0.000 0.000 3/12672 660.0 0.025 0.025 0.033 -0.000 -0.000 0.000 3/12672 670.0 0.024 0.024 0.033 -0.000 -0.000 0.000 3/12672 680.0 0.024 0.024 0.032 -0.000 -0.000 0.000 3/12672 690.0 0.024 0.024 0.032 -0.000 -0.000 0.000 3/12672 700.0 0.023 0.023 0.031 -0.000 -0.000 0.000 3/12672 710.0 0.023 0.023 0.031 -0.000 -0.000 0.000 3/12672 720.0 0.023 0.023 0.031 -0.000 -0.000 0.000 3/12672 730.0 0.022 0.022 0.030 -0.000 -0.000 0.000 3/12672 740.0 0.022 0.022 0.030 -0.000 -0.000 0.000 3/12672 750.0 0.022 0.022 0.029 -0.000 -0.000 0.000 3/12672 760.0 0.022 0.022 0.029 -0.000 -0.000 0.000 3/12672 770.0 0.021 0.021 0.029 -0.000 -0.000 0.000 3/12672 780.0 0.021 0.021 0.028 -0.000 -0.000 0.000 3/12672 790.0 0.021 0.021 0.028 -0.000 -0.000 0.000 3/12672 800.0 0.020 0.020 0.028 -0.000 -0.000 0.000 3/12672 810.0 0.020 0.020 0.027 -0.000 -0.000 0.000 3/12672 820.0 0.020 0.020 0.027 -0.000 -0.000 0.000 3/12672 830.0 0.020 0.020 0.027 -0.000 -0.000 0.000 3/12672 840.0 0.020 0.020 0.026 -0.000 -0.000 0.000 3/12672 850.0 0.019 0.019 0.026 -0.000 -0.000 0.000 3/12672 860.0 0.019 0.019 0.026 -0.000 -0.000 0.000 3/12672 870.0 0.019 0.019 0.025 -0.000 -0.000 0.000 3/12672 880.0 0.019 0.019 0.025 -0.000 -0.000 0.000 3/12672 890.0 0.018 0.018 0.025 -0.000 -0.000 0.000 3/12672 900.0 0.018 0.018 0.025 -0.000 -0.000 0.000 3/12672 910.0 0.018 0.018 0.024 -0.000 -0.000 0.000 3/12672 920.0 0.018 0.018 0.024 -0.000 -0.000 0.000 3/12672 930.0 0.018 0.018 0.024 -0.000 -0.000 0.000 3/12672 940.0 0.017 0.017 0.023 -0.000 -0.000 0.000 3/12672 950.0 0.017 0.017 0.023 -0.000 -0.000 0.000 3/12672 960.0 0.017 0.017 0.023 -0.000 -0.000 0.000 3/12672 970.0 0.017 0.017 0.023 -0.000 -0.000 0.000 3/12672 980.0 0.017 0.017 0.023 -0.000 -0.000 0.000 3/12672 990.0 0.017 0.017 0.022 -0.000 -0.000 0.000 3/12672 1000.0 0.016 0.016 0.022 -0.000 -0.000 0.000 3/12672 Thermal conductivity related properties were written into "kappa-m446.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:35:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|