----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:07:49]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12_1 (19) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.427622790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.306637630000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.177137370000002 Atomic positions (fractional): *1 O 0.25046453989102 0.41248613755048 0.99115337221348 15.999 2 O 0.75046453989102 0.08751386244952 0.00884662778651 15.999 3 O 0.74953546010898 0.91248613755048 0.50884662778652 15.999 4 O 0.24953546010899 0.58751386244952 0.49115337221348 15.999 *5 O 0.22252505523736 0.11134648655457 0.06491438665105 15.999 6 O 0.72252505523736 0.38865351344543 0.93508561334895 15.999 7 O 0.77747494476264 0.61134648655457 0.43508561334895 15.999 8 O 0.27747494476264 0.88865351344543 0.56491438665105 15.999 *9 O 0.31072338826006 0.36080399619557 0.32356858886499 15.999 10 O 0.81072338826006 0.13919600380444 0.67643141113501 15.999 11 O 0.68927661173994 0.86080399619557 0.17643141113501 15.999 12 O 0.18927661173994 0.63919600380443 0.82356858886499 15.999 *13 O 0.16694995200038 0.94614563915141 0.28846264367276 15.999 14 O 0.66694995200038 0.55385436084859 0.71153735632724 15.999 15 O 0.83305004799962 0.44614563915141 0.21153735632724 15.999 16 O 0.33305004799962 0.05385436084859 0.78846264367276 15.999 *17 O 0.18031568868039 0.63777052899591 0.24118320982008 15.999 18 O 0.68031568868039 0.86222947100409 0.75881679017992 15.999 19 O 0.81968431131961 0.13777052899591 0.25881679017992 15.999 20 O 0.31968431131961 0.36222947100409 0.74118320982008 15.999 *21 O 0.06876164187487 0.84997068531095 0.02179198314446 15.999 22 O 0.56876164187487 0.65002931468905 0.97820801685554 15.999 23 O 0.93123835812513 0.34997068531095 0.47820801685554 15.999 24 O 0.43123835812513 0.15002931468905 0.52179198314446 15.999 *25 Te 0.54250856290032 0.00470038340479 0.64409540685011 127.600 26 Te 0.04250856290032 0.49529961659521 0.35590459314989 127.600 27 Te 0.45749143709968 0.50470038340479 0.85590459314989 127.600 28 Te 0.95749143709968 0.99529961659521 0.14409540685011 127.600 *29 Nd 0.02660129908671 0.10382215982637 0.46026331043496 144.242 30 Nd 0.52660129908671 0.39617784017363 0.53973668956504 144.242 31 Nd 0.97339870091329 0.60382215982637 0.03973668956504 144.242 32 Nd 0.47339870091329 0.89617784017363 0.96026331043496 144.242 *33 Nd 0.03421668581940 0.21739466331251 0.86354440764813 144.242 34 Nd 0.53421668581940 0.28260533668749 0.13645559235187 144.242 35 Nd 0.96578331418060 0.71739466331251 0.63645559235187 144.242 36 Nd 0.46578331418060 0.78260533668749 0.36354440764813 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.427622790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.306637630000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.177137370000002 Atomic positions (fractional): *1 O 0.25046453989102 0.41248613755048 0.99115337221348 15.999 > 1 2 O 0.75046453989102 0.08751386244952 0.00884662778651 15.999 > 2 3 O 0.74953546010898 0.91248613755048 0.50884662778652 15.999 > 3 4 O 0.24953546010899 0.58751386244952 0.49115337221348 15.999 > 4 *5 O 0.22252505523736 0.11134648655457 0.06491438665105 15.999 > 5 6 O 0.72252505523736 0.38865351344543 0.93508561334895 15.999 > 6 7 O 0.77747494476264 0.61134648655457 0.43508561334895 15.999 > 7 8 O 0.27747494476264 0.88865351344543 0.56491438665105 15.999 > 8 *9 O 0.31072338826006 0.36080399619557 0.32356858886499 15.999 > 9 10 O 0.81072338826006 0.13919600380444 0.67643141113501 15.999 > 10 11 O 0.68927661173994 0.86080399619557 0.17643141113501 15.999 > 11 12 O 0.18927661173994 0.63919600380443 0.82356858886499 15.999 > 12 *13 O 0.16694995200038 0.94614563915141 0.28846264367276 15.999 > 13 14 O 0.66694995200038 0.55385436084859 0.71153735632724 15.999 > 14 15 O 0.83305004799962 0.44614563915141 0.21153735632724 15.999 > 15 16 O 0.33305004799962 0.05385436084859 0.78846264367276 15.999 > 16 *17 O 0.18031568868039 0.63777052899591 0.24118320982008 15.999 > 17 18 O 0.68031568868039 0.86222947100409 0.75881679017992 15.999 > 18 19 O 0.81968431131961 0.13777052899591 0.25881679017992 15.999 > 19 20 O 0.31968431131961 0.36222947100409 0.74118320982008 15.999 > 20 *21 O 0.06876164187487 0.84997068531095 0.02179198314446 15.999 > 21 22 O 0.56876164187487 0.65002931468905 0.97820801685554 15.999 > 22 23 O 0.93123835812513 0.34997068531095 0.47820801685554 15.999 > 23 24 O 0.43123835812513 0.15002931468905 0.52179198314446 15.999 > 24 *25 Te 0.54250856290032 0.00470038340479 0.64409540685011 127.600 > 25 26 Te 0.04250856290032 0.49529961659521 0.35590459314989 127.600 > 26 27 Te 0.45749143709968 0.50470038340479 0.85590459314989 127.600 > 27 28 Te 0.95749143709968 0.99529961659521 0.14409540685011 127.600 > 28 *29 Nd 0.02660129908671 0.10382215982637 0.46026331043496 144.242 > 29 30 Nd 0.52660129908671 0.39617784017363 0.53973668956504 144.242 > 30 31 Nd 0.97339870091329 0.60382215982637 0.03973668956504 144.242 > 31 32 Nd 0.47339870091329 0.89617784017363 0.96026331043496 144.242 > 32 *33 Nd 0.03421668581940 0.21739466331251 0.86354440764813 144.242 > 33 34 Nd 0.53421668581940 0.28260533668749 0.13645559235187 144.242 > 34 35 Nd 0.96578331418060 0.71739466331251 0.63645559235187 144.242 > 35 36 Nd 0.46578331418060 0.78260533668749 0.36354440764813 144.242 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.855245580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.613275260000005 0.000000000000000 c 0.000000000000000 0.000000000000000 10.177137370000002 Atomic positions (fractional): *1 O 0.12523226994551 0.20624306877524 0.99115337221348 15.999 > 1 2 O 0.62523226994551 0.20624306877524 0.99115337221348 15.999 > 1 3 O 0.12523226994551 0.70624306877524 0.99115337221348 15.999 > 1 4 O 0.62523226994551 0.70624306877524 0.99115337221348 15.999 > 1 5 O 0.37523226994551 0.04375693122476 0.00884662778651 15.999 > 2 6 O 0.87523226994551 0.04375693122476 0.00884662778651 15.999 > 2 7 O 0.37523226994551 0.54375693122476 0.00884662778651 15.999 > 2 8 O 0.87523226994551 0.54375693122476 0.00884662778651 15.999 > 2 9 O 0.37476773005449 0.45624306877524 0.50884662778652 15.999 > 3 10 O 0.87476773005449 0.45624306877524 0.50884662778652 15.999 > 3 11 O 0.37476773005449 0.95624306877524 0.50884662778652 15.999 > 3 12 O 0.87476773005449 0.95624306877524 0.50884662778652 15.999 > 3 13 O 0.12476773005449 0.29375693122476 0.49115337221348 15.999 > 4 14 O 0.62476773005449 0.29375693122476 0.49115337221348 15.999 > 4 15 O 0.12476773005449 0.79375693122476 0.49115337221348 15.999 > 4 16 O 0.62476773005449 0.79375693122476 0.49115337221348 15.999 > 4 *17 O 0.11126252761868 0.05567324327729 0.06491438665105 15.999 > 5 18 O 0.61126252761868 0.05567324327729 0.06491438665105 15.999 > 5 19 O 0.11126252761868 0.55567324327729 0.06491438665105 15.999 > 5 20 O 0.61126252761868 0.55567324327729 0.06491438665105 15.999 > 5 21 O 0.36126252761868 0.19432675672271 0.93508561334895 15.999 > 6 22 O 0.86126252761868 0.19432675672271 0.93508561334895 15.999 > 6 23 O 0.36126252761868 0.69432675672271 0.93508561334895 15.999 > 6 24 O 0.86126252761868 0.69432675672271 0.93508561334895 15.999 > 6 25 O 0.38873747238132 0.30567324327729 0.43508561334895 15.999 > 7 26 O 0.88873747238132 0.30567324327729 0.43508561334895 15.999 > 7 27 O 0.38873747238132 0.80567324327729 0.43508561334895 15.999 > 7 28 O 0.88873747238132 0.80567324327729 0.43508561334895 15.999 > 7 29 O 0.13873747238132 0.44432675672271 0.56491438665105 15.999 > 8 30 O 0.63873747238132 0.44432675672271 0.56491438665105 15.999 > 8 31 O 0.13873747238132 0.94432675672271 0.56491438665105 15.999 > 8 32 O 0.63873747238132 0.94432675672271 0.56491438665105 15.999 > 8 *33 O 0.15536169413003 0.18040199809778 0.32356858886499 15.999 > 9 34 O 0.65536169413003 0.18040199809778 0.32356858886499 15.999 > 9 35 O 0.15536169413003 0.68040199809778 0.32356858886499 15.999 > 9 36 O 0.65536169413003 0.68040199809778 0.32356858886499 15.999 > 9 37 O 0.40536169413003 0.06959800190222 0.67643141113501 15.999 > 10 38 O 0.90536169413003 0.06959800190222 0.67643141113501 15.999 > 10 39 O 0.40536169413003 0.56959800190222 0.67643141113501 15.999 > 10 40 O 0.90536169413003 0.56959800190222 0.67643141113501 15.999 > 10 41 O 0.34463830586997 0.43040199809778 0.17643141113501 15.999 > 11 42 O 0.84463830586997 0.43040199809778 0.17643141113501 15.999 > 11 43 O 0.34463830586997 0.93040199809778 0.17643141113501 15.999 > 11 44 O 0.84463830586997 0.93040199809778 0.17643141113501 15.999 > 11 45 O 0.09463830586997 0.31959800190222 0.82356858886499 15.999 > 12 46 O 0.59463830586997 0.31959800190222 0.82356858886499 15.999 > 12 47 O 0.09463830586997 0.81959800190222 0.82356858886499 15.999 > 12 48 O 0.59463830586997 0.81959800190222 0.82356858886499 15.999 > 12 *49 O 0.08347497600019 0.47307281957571 0.28846264367276 15.999 > 13 50 O 0.58347497600019 0.47307281957571 0.28846264367276 15.999 > 13 51 O 0.08347497600019 0.97307281957571 0.28846264367276 15.999 > 13 52 O 0.58347497600019 0.97307281957571 0.28846264367276 15.999 > 13 53 O 0.33347497600019 0.27692718042429 0.71153735632724 15.999 > 14 54 O 0.83347497600019 0.27692718042429 0.71153735632724 15.999 > 14 55 O 0.33347497600019 0.77692718042429 0.71153735632724 15.999 > 14 56 O 0.83347497600019 0.77692718042429 0.71153735632724 15.999 > 14 57 O 0.41652502399981 0.22307281957570 0.21153735632724 15.999 > 15 58 O 0.91652502399981 0.22307281957570 0.21153735632724 15.999 > 15 59 O 0.41652502399981 0.72307281957571 0.21153735632724 15.999 > 15 60 O 0.91652502399981 0.72307281957571 0.21153735632724 15.999 > 15 61 O 0.16652502399981 0.02692718042430 0.78846264367276 15.999 > 16 62 O 0.66652502399981 0.02692718042430 0.78846264367276 15.999 > 16 63 O 0.16652502399981 0.52692718042429 0.78846264367276 15.999 > 16 64 O 0.66652502399981 0.52692718042429 0.78846264367276 15.999 > 16 *65 O 0.09015784434020 0.31888526449795 0.24118320982008 15.999 > 17 66 O 0.59015784434020 0.31888526449795 0.24118320982008 15.999 > 17 67 O 0.09015784434020 0.81888526449795 0.24118320982008 15.999 > 17 68 O 0.59015784434020 0.81888526449795 0.24118320982008 15.999 > 17 69 O 0.34015784434020 0.43111473550205 0.75881679017992 15.999 > 18 70 O 0.84015784434020 0.43111473550205 0.75881679017992 15.999 > 18 71 O 0.34015784434020 0.93111473550205 0.75881679017992 15.999 > 18 72 O 0.84015784434020 0.93111473550205 0.75881679017992 15.999 > 18 73 O 0.40984215565980 0.06888526449795 0.25881679017992 15.999 > 19 74 O 0.90984215565980 0.06888526449795 0.25881679017992 15.999 > 19 75 O 0.40984215565980 0.56888526449795 0.25881679017992 15.999 > 19 76 O 0.90984215565980 0.56888526449795 0.25881679017992 15.999 > 19 77 O 0.15984215565980 0.18111473550205 0.74118320982008 15.999 > 20 78 O 0.65984215565980 0.18111473550205 0.74118320982008 15.999 > 20 79 O 0.15984215565980 0.68111473550205 0.74118320982008 15.999 > 20 80 O 0.65984215565980 0.68111473550205 0.74118320982008 15.999 > 20 *81 O 0.03438082093743 0.42498534265548 0.02179198314446 15.999 > 21 82 O 0.53438082093743 0.42498534265548 0.02179198314446 15.999 > 21 83 O 0.03438082093743 0.92498534265548 0.02179198314446 15.999 > 21 84 O 0.53438082093743 0.92498534265548 0.02179198314446 15.999 > 21 85 O 0.28438082093743 0.32501465734452 0.97820801685554 15.999 > 22 86 O 0.78438082093743 0.32501465734452 0.97820801685554 15.999 > 22 87 O 0.28438082093743 0.82501465734452 0.97820801685554 15.999 > 22 88 O 0.78438082093743 0.82501465734452 0.97820801685554 15.999 > 22 89 O 0.46561917906257 0.17498534265548 0.47820801685554 15.999 > 23 90 O 0.96561917906257 0.17498534265548 0.47820801685554 15.999 > 23 91 O 0.46561917906257 0.67498534265548 0.47820801685554 15.999 > 23 92 O 0.96561917906257 0.67498534265548 0.47820801685554 15.999 > 23 93 O 0.21561917906257 0.07501465734452 0.52179198314446 15.999 > 24 94 O 0.71561917906257 0.07501465734452 0.52179198314446 15.999 > 24 95 O 0.21561917906257 0.57501465734452 0.52179198314446 15.999 > 24 96 O 0.71561917906257 0.57501465734452 0.52179198314446 15.999 > 24 *97 Te 0.27125428145016 0.00235019170240 0.64409540685011 127.600 > 25 98 Te 0.77125428145016 0.00235019170240 0.64409540685011 127.600 > 25 99 Te 0.27125428145016 0.50235019170240 0.64409540685011 127.600 > 25 100 Te 0.77125428145016 0.50235019170240 0.64409540685011 127.600 > 25 101 Te 0.02125428145016 0.24764980829760 0.35590459314989 127.600 > 26 102 Te 0.52125428145016 0.24764980829760 0.35590459314989 127.600 > 26 103 Te 0.02125428145016 0.74764980829760 0.35590459314989 127.600 > 26 104 Te 0.52125428145016 0.74764980829760 0.35590459314989 127.600 > 26 105 Te 0.22874571854984 0.25235019170240 0.85590459314989 127.600 > 27 106 Te 0.72874571854984 0.25235019170240 0.85590459314989 127.600 > 27 107 Te 0.22874571854984 0.75235019170240 0.85590459314989 127.600 > 27 108 Te 0.72874571854984 0.75235019170240 0.85590459314989 127.600 > 27 109 Te 0.47874571854984 0.49764980829760 0.14409540685011 127.600 > 28 110 Te 0.97874571854984 0.49764980829760 0.14409540685011 127.600 > 28 111 Te 0.47874571854984 0.99764980829760 0.14409540685011 127.600 > 28 112 Te 0.97874571854984 0.99764980829760 0.14409540685011 127.600 > 28 *113 Nd 0.01330064954335 0.05191107991318 0.46026331043496 144.242 > 29 114 Nd 0.51330064954335 0.05191107991318 0.46026331043496 144.242 > 29 115 Nd 0.01330064954335 0.55191107991318 0.46026331043496 144.242 > 29 116 Nd 0.51330064954335 0.55191107991318 0.46026331043496 144.242 > 29 117 Nd 0.26330064954335 0.19808892008682 0.53973668956504 144.242 > 30 118 Nd 0.76330064954335 0.19808892008682 0.53973668956504 144.242 > 30 119 Nd 0.26330064954335 0.69808892008682 0.53973668956504 144.242 > 30 120 Nd 0.76330064954335 0.69808892008682 0.53973668956504 144.242 > 30 121 Nd 0.48669935045665 0.30191107991318 0.03973668956504 144.242 > 31 122 Nd 0.98669935045665 0.30191107991318 0.03973668956504 144.242 > 31 123 Nd 0.48669935045665 0.80191107991318 0.03973668956504 144.242 > 31 124 Nd 0.98669935045665 0.80191107991318 0.03973668956504 144.242 > 31 125 Nd 0.23669935045665 0.44808892008682 0.96026331043496 144.242 > 32 126 Nd 0.73669935045665 0.44808892008682 0.96026331043496 144.242 > 32 127 Nd 0.23669935045665 0.94808892008682 0.96026331043496 144.242 > 32 128 Nd 0.73669935045665 0.94808892008682 0.96026331043496 144.242 > 32 *129 Nd 0.01710834290970 0.10869733165625 0.86354440764813 144.242 > 33 130 Nd 0.51710834290970 0.10869733165625 0.86354440764813 144.242 > 33 131 Nd 0.01710834290970 0.60869733165625 0.86354440764813 144.242 > 33 132 Nd 0.51710834290970 0.60869733165625 0.86354440764813 144.242 > 33 133 Nd 0.26710834290970 0.14130266834375 0.13645559235187 144.242 > 34 134 Nd 0.76710834290970 0.14130266834375 0.13645559235187 144.242 > 34 135 Nd 0.26710834290970 0.64130266834375 0.13645559235187 144.242 > 34 136 Nd 0.76710834290970 0.64130266834375 0.13645559235187 144.242 > 34 137 Nd 0.48289165709030 0.35869733165625 0.63645559235187 144.242 > 35 138 Nd 0.98289165709030 0.35869733165625 0.63645559235187 144.242 > 35 139 Nd 0.48289165709030 0.85869733165625 0.63645559235187 144.242 > 35 140 Nd 0.98289165709030 0.85869733165625 0.63645559235187 144.242 > 35 141 Nd 0.23289165709030 0.39130266834375 0.36354440764813 144.242 > 36 142 Nd 0.73289165709030 0.39130266834375 0.36354440764813 144.242 > 36 143 Nd 0.23289165709030 0.89130266834375 0.36354440764813 144.242 > 36 144 Nd 0.73289165709030 0.89130266834375 0.36354440764813 144.242 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1752407 0.0000000 0.0000000 0.0000000 4.1153479 0.0000000 0.0000000 0.0000000 4.1710062 -------------------------- Born effective charges -------------------------- 1 O -2.3575500 0.1307654 0.1090485 0.2013438 -2.2592429 0.1966152 0.0767259 0.1544572 -2.0741477 2 O -2.3575500 -0.1307654 -0.1090485 -0.2013438 -2.2592429 0.1966152 -0.0767259 0.1544572 -2.0741477 3 O -2.3575500 -0.1307654 0.1090485 -0.2013438 -2.2592429 -0.1966152 0.0767259 -0.1544572 -2.0741477 4 O -2.3575500 0.1307654 -0.1090485 0.2013438 -2.2592429 -0.1966152 -0.0767259 -0.1544572 -2.0741477 5 O -2.4374147 -0.5049295 0.0878391 -0.5439376 -2.2533240 0.1358284 0.1201641 0.2411434 -1.9938706 6 O -2.4374147 0.5049295 -0.0878391 0.5439376 -2.2533240 0.1358284 -0.1201641 0.2411434 -1.9938706 7 O -2.4374147 0.5049295 0.0878391 0.5439376 -2.2533240 -0.1358284 0.1201641 -0.2411434 -1.9938706 8 O -2.4374147 -0.5049295 -0.0878391 -0.5439376 -2.2533240 -0.1358284 -0.1201641 -0.2411434 -1.9938706 9 O -2.3669834 0.6141983 0.4511856 0.5454234 -1.8690920 -0.4108254 0.2072562 -0.3667276 -2.3408010 10 O -2.3669834 -0.6141983 -0.4511856 -0.5454234 -1.8690920 -0.4108254 -0.2072562 -0.3667276 -2.3408010 11 O -2.3669834 -0.6141983 0.4511856 -0.5454234 -1.8690920 0.4108254 0.2072562 0.3667276 -2.3408010 12 O -2.3669834 0.6141983 -0.4511856 0.5454234 -1.8690920 0.4108254 -0.2072562 0.3667276 -2.3408010 13 O -2.0930325 0.6881316 -0.4176133 0.7320433 -1.9150321 0.0587221 -0.6059434 0.1103156 -2.5278947 14 O -2.0930325 -0.6881316 0.4176133 -0.7320433 -1.9150321 0.0587221 0.6059434 0.1103156 -2.5278947 15 O -2.0930325 -0.6881316 -0.4176133 -0.7320433 -1.9150321 -0.0587221 -0.6059434 -0.1103156 -2.5278947 16 O -2.0930325 0.6881316 0.4176133 0.7320433 -1.9150321 -0.0587221 0.6059434 -0.1103156 -2.5278947 17 O -1.8077792 -0.5741382 -0.4052099 -0.6775244 -1.9416030 0.0805167 -0.4735594 0.0679711 -2.4507469 18 O -1.8077792 0.5741382 0.4052099 0.6775244 -1.9416030 0.0805167 0.4735594 0.0679711 -2.4507469 19 O -1.8077792 0.5741382 -0.4052099 0.6775244 -1.9416030 -0.0805167 -0.4735594 -0.0679711 -2.4507469 20 O -1.8077792 -0.5741382 0.4052099 -0.6775244 -1.9416030 -0.0805167 0.4735594 -0.0679711 -2.4507469 21 O -2.3231371 -0.0842480 0.5236367 -0.0650823 -2.6500046 -0.3286137 0.5661372 -0.2862559 -1.5514374 22 O -2.3231371 0.0842480 -0.5236367 0.0650823 -2.6500046 -0.3286137 -0.5661372 -0.2862559 -1.5514374 23 O -2.3231371 0.0842480 0.5236367 0.0650823 -2.6500046 0.3286137 0.5661372 0.2862559 -1.5514374 24 O -2.3231371 -0.0842480 -0.5236367 -0.0650823 -2.6500046 0.3286137 -0.5661372 0.2862559 -1.5514374 25 Te 5.1290705 0.1192495 0.1757413 0.0796501 4.8760510 -0.0097481 0.0473805 0.1933700 4.9895260 26 Te 5.1290705 -0.1192495 -0.1757413 -0.0796501 4.8760510 -0.0097481 -0.0473805 0.1933700 4.9895260 27 Te 5.1290705 -0.1192495 0.1757413 -0.0796501 4.8760510 0.0097481 0.0473805 -0.1933700 4.9895260 28 Te 5.1290705 0.1192495 -0.1757413 0.0796501 4.8760510 0.0097481 -0.0473805 -0.1933700 4.9895260 29 Nd 3.8215741 0.0526777 0.0505350 0.0208815 3.8688454 0.1164925 0.2511663 -0.0384674 3.9178379 30 Nd 3.8215741 -0.0526777 -0.0505350 -0.0208815 3.8688454 0.1164925 -0.2511663 -0.0384674 3.9178379 31 Nd 3.8215741 -0.0526777 0.0505350 -0.0208815 3.8688454 -0.1164925 0.2511663 0.0384674 3.9178379 32 Nd 3.8215741 0.0526777 -0.0505350 0.0208815 3.8688454 -0.1164925 -0.2511663 0.0384674 3.9178379 33 Nd 4.4352524 0.0023124 -0.1162990 0.1368356 4.1434021 0.1945636 -0.3088903 0.2432162 4.0315344 34 Nd 4.4352524 -0.0023124 0.1162990 -0.1368356 4.1434021 0.1945636 0.3088903 0.2432162 4.0315344 35 Nd 4.4352524 -0.0023124 -0.1162990 -0.1368356 4.1434021 -0.1945636 -0.3088903 -0.2432162 4.0315344 36 Nd 4.4352524 0.0023124 0.1162990 0.1368356 4.1434021 -0.1945636 0.3088903 -0.2432162 4.0315344 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5940 Number of blocks in projector: 5940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5859), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1120 - Time: 1.928 Solver_block: 200 / 1120 - Time: 1.769 Solver_block: 300 / 1120 - Time: 1.783 Solver_block: 400 / 1120 - Time: 1.776 Solver_block: 500 / 1120 - Time: 1.769 Solver_block: 600 / 1120 - Time: 1.766 Solver_block: 700 / 1120 - Time: 1.774 Solver_block: 800 / 1120 - Time: 1.766 Solver_block: 900 / 1120 - Time: 1.768 Solver_block: 1000 / 1120 - Time: 1.765 Solver_block: 1100 / 1120 - Time: 1.761 Solver_block: 1120 / 1120 - Time: 0.480 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 20.663 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5940 Number of blocks in projector: 5940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5859), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:09:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:09:02]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12_1 (19) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.427622790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.306637630000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.177137370000002 Atomic positions (fractional): 1 O 0.25046453989102 0.41248613755048 0.99115337221348 15.999 2 O 0.75046453989102 0.08751386244952 0.00884662778651 15.999 3 O 0.74953546010898 0.91248613755048 0.50884662778652 15.999 4 O 0.24953546010899 0.58751386244952 0.49115337221348 15.999 5 O 0.22252505523736 0.11134648655457 0.06491438665105 15.999 6 O 0.72252505523736 0.38865351344543 0.93508561334895 15.999 7 O 0.77747494476264 0.61134648655457 0.43508561334895 15.999 8 O 0.27747494476264 0.88865351344543 0.56491438665105 15.999 9 O 0.31072338826006 0.36080399619557 0.32356858886499 15.999 10 O 0.81072338826006 0.13919600380444 0.67643141113501 15.999 11 O 0.68927661173994 0.86080399619557 0.17643141113501 15.999 12 O 0.18927661173994 0.63919600380443 0.82356858886499 15.999 13 O 0.16694995200038 0.94614563915141 0.28846264367276 15.999 14 O 0.66694995200038 0.55385436084859 0.71153735632724 15.999 15 O 0.83305004799962 0.44614563915141 0.21153735632724 15.999 16 O 0.33305004799962 0.05385436084859 0.78846264367276 15.999 17 O 0.18031568868039 0.63777052899591 0.24118320982008 15.999 18 O 0.68031568868039 0.86222947100409 0.75881679017992 15.999 19 O 0.81968431131961 0.13777052899591 0.25881679017992 15.999 20 O 0.31968431131961 0.36222947100409 0.74118320982008 15.999 21 O 0.06876164187487 0.84997068531095 0.02179198314446 15.999 22 O 0.56876164187487 0.65002931468905 0.97820801685554 15.999 23 O 0.93123835812513 0.34997068531095 0.47820801685554 15.999 24 O 0.43123835812513 0.15002931468905 0.52179198314446 15.999 25 Te 0.54250856290032 0.00470038340479 0.64409540685011 127.600 26 Te 0.04250856290032 0.49529961659521 0.35590459314989 127.600 27 Te 0.45749143709968 0.50470038340479 0.85590459314989 127.600 28 Te 0.95749143709968 0.99529961659521 0.14409540685011 127.600 29 Nd 0.02660129908671 0.10382215982637 0.46026331043496 144.242 30 Nd 0.52660129908671 0.39617784017363 0.53973668956504 144.242 31 Nd 0.97339870091329 0.60382215982637 0.03973668956504 144.242 32 Nd 0.47339870091329 0.89617784017363 0.96026331043496 144.242 33 Nd 0.03421668581940 0.21739466331251 0.86354440764813 144.242 34 Nd 0.53421668581940 0.28260533668749 0.13645559235187 144.242 35 Nd 0.96578331418060 0.71739466331251 0.63645559235187 144.242 36 Nd 0.46578331418060 0.78260533668749 0.36354440764813 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.855245580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.613275260000005 0.000000000000000 c 0.000000000000000 0.000000000000000 10.177137370000002 Atomic positions (fractional): 1 O 0.12523226994551 0.20624306877524 0.99115337221348 15.999 > 1 2 O 0.62523226994551 0.20624306877524 0.99115337221348 15.999 > 1 3 O 0.12523226994551 0.70624306877524 0.99115337221348 15.999 > 1 4 O 0.62523226994551 0.70624306877524 0.99115337221348 15.999 > 1 5 O 0.37523226994551 0.04375693122476 0.00884662778651 15.999 > 5 6 O 0.87523226994551 0.04375693122476 0.00884662778651 15.999 > 5 7 O 0.37523226994551 0.54375693122476 0.00884662778651 15.999 > 5 8 O 0.87523226994551 0.54375693122476 0.00884662778651 15.999 > 5 9 O 0.37476773005449 0.45624306877524 0.50884662778652 15.999 > 9 10 O 0.87476773005449 0.45624306877524 0.50884662778652 15.999 > 9 11 O 0.37476773005449 0.95624306877524 0.50884662778652 15.999 > 9 12 O 0.87476773005449 0.95624306877524 0.50884662778652 15.999 > 9 13 O 0.12476773005449 0.29375693122476 0.49115337221348 15.999 > 13 14 O 0.62476773005449 0.29375693122476 0.49115337221348 15.999 > 13 15 O 0.12476773005449 0.79375693122476 0.49115337221348 15.999 > 13 16 O 0.62476773005449 0.79375693122476 0.49115337221348 15.999 > 13 17 O 0.11126252761868 0.05567324327729 0.06491438665105 15.999 > 17 18 O 0.61126252761868 0.05567324327729 0.06491438665105 15.999 > 17 19 O 0.11126252761868 0.55567324327729 0.06491438665105 15.999 > 17 20 O 0.61126252761868 0.55567324327729 0.06491438665105 15.999 > 17 21 O 0.36126252761868 0.19432675672271 0.93508561334895 15.999 > 21 22 O 0.86126252761868 0.19432675672271 0.93508561334895 15.999 > 21 23 O 0.36126252761868 0.69432675672271 0.93508561334895 15.999 > 21 24 O 0.86126252761868 0.69432675672271 0.93508561334895 15.999 > 21 25 O 0.38873747238132 0.30567324327729 0.43508561334895 15.999 > 25 26 O 0.88873747238132 0.30567324327729 0.43508561334895 15.999 > 25 27 O 0.38873747238132 0.80567324327729 0.43508561334895 15.999 > 25 28 O 0.88873747238132 0.80567324327729 0.43508561334895 15.999 > 25 29 O 0.13873747238132 0.44432675672271 0.56491438665105 15.999 > 29 30 O 0.63873747238132 0.44432675672271 0.56491438665105 15.999 > 29 31 O 0.13873747238132 0.94432675672271 0.56491438665105 15.999 > 29 32 O 0.63873747238132 0.94432675672271 0.56491438665105 15.999 > 29 33 O 0.15536169413003 0.18040199809778 0.32356858886499 15.999 > 33 34 O 0.65536169413003 0.18040199809778 0.32356858886499 15.999 > 33 35 O 0.15536169413003 0.68040199809778 0.32356858886499 15.999 > 33 36 O 0.65536169413003 0.68040199809778 0.32356858886499 15.999 > 33 37 O 0.40536169413003 0.06959800190222 0.67643141113501 15.999 > 37 38 O 0.90536169413003 0.06959800190222 0.67643141113501 15.999 > 37 39 O 0.40536169413003 0.56959800190222 0.67643141113501 15.999 > 37 40 O 0.90536169413003 0.56959800190222 0.67643141113501 15.999 > 37 41 O 0.34463830586997 0.43040199809778 0.17643141113501 15.999 > 41 42 O 0.84463830586997 0.43040199809778 0.17643141113501 15.999 > 41 43 O 0.34463830586997 0.93040199809778 0.17643141113501 15.999 > 41 44 O 0.84463830586997 0.93040199809778 0.17643141113501 15.999 > 41 45 O 0.09463830586997 0.31959800190222 0.82356858886499 15.999 > 45 46 O 0.59463830586997 0.31959800190222 0.82356858886499 15.999 > 45 47 O 0.09463830586997 0.81959800190222 0.82356858886499 15.999 > 45 48 O 0.59463830586997 0.81959800190222 0.82356858886499 15.999 > 45 49 O 0.08347497600019 0.47307281957571 0.28846264367276 15.999 > 49 50 O 0.58347497600019 0.47307281957571 0.28846264367276 15.999 > 49 51 O 0.08347497600019 0.97307281957571 0.28846264367276 15.999 > 49 52 O 0.58347497600019 0.97307281957571 0.28846264367276 15.999 > 49 53 O 0.33347497600019 0.27692718042429 0.71153735632724 15.999 > 53 54 O 0.83347497600019 0.27692718042429 0.71153735632724 15.999 > 53 55 O 0.33347497600019 0.77692718042429 0.71153735632724 15.999 > 53 56 O 0.83347497600019 0.77692718042429 0.71153735632724 15.999 > 53 57 O 0.41652502399981 0.22307281957570 0.21153735632724 15.999 > 57 58 O 0.91652502399981 0.22307281957570 0.21153735632724 15.999 > 57 59 O 0.41652502399981 0.72307281957571 0.21153735632724 15.999 > 57 60 O 0.91652502399981 0.72307281957571 0.21153735632724 15.999 > 57 61 O 0.16652502399981 0.02692718042430 0.78846264367276 15.999 > 61 62 O 0.66652502399981 0.02692718042430 0.78846264367276 15.999 > 61 63 O 0.16652502399981 0.52692718042429 0.78846264367276 15.999 > 61 64 O 0.66652502399981 0.52692718042429 0.78846264367276 15.999 > 61 65 O 0.09015784434020 0.31888526449795 0.24118320982008 15.999 > 65 66 O 0.59015784434020 0.31888526449795 0.24118320982008 15.999 > 65 67 O 0.09015784434020 0.81888526449795 0.24118320982008 15.999 > 65 68 O 0.59015784434020 0.81888526449795 0.24118320982008 15.999 > 65 69 O 0.34015784434020 0.43111473550205 0.75881679017992 15.999 > 69 70 O 0.84015784434020 0.43111473550205 0.75881679017992 15.999 > 69 71 O 0.34015784434020 0.93111473550205 0.75881679017992 15.999 > 69 72 O 0.84015784434020 0.93111473550205 0.75881679017992 15.999 > 69 73 O 0.40984215565980 0.06888526449795 0.25881679017992 15.999 > 73 74 O 0.90984215565980 0.06888526449795 0.25881679017992 15.999 > 73 75 O 0.40984215565980 0.56888526449795 0.25881679017992 15.999 > 73 76 O 0.90984215565980 0.56888526449795 0.25881679017992 15.999 > 73 77 O 0.15984215565980 0.18111473550205 0.74118320982008 15.999 > 77 78 O 0.65984215565980 0.18111473550205 0.74118320982008 15.999 > 77 79 O 0.15984215565980 0.68111473550205 0.74118320982008 15.999 > 77 80 O 0.65984215565980 0.68111473550205 0.74118320982008 15.999 > 77 81 O 0.03438082093743 0.42498534265548 0.02179198314446 15.999 > 81 82 O 0.53438082093743 0.42498534265548 0.02179198314446 15.999 > 81 83 O 0.03438082093743 0.92498534265548 0.02179198314446 15.999 > 81 84 O 0.53438082093743 0.92498534265548 0.02179198314446 15.999 > 81 85 O 0.28438082093743 0.32501465734452 0.97820801685554 15.999 > 85 86 O 0.78438082093743 0.32501465734452 0.97820801685554 15.999 > 85 87 O 0.28438082093743 0.82501465734452 0.97820801685554 15.999 > 85 88 O 0.78438082093743 0.82501465734452 0.97820801685554 15.999 > 85 89 O 0.46561917906257 0.17498534265548 0.47820801685554 15.999 > 89 90 O 0.96561917906257 0.17498534265548 0.47820801685554 15.999 > 89 91 O 0.46561917906257 0.67498534265548 0.47820801685554 15.999 > 89 92 O 0.96561917906257 0.67498534265548 0.47820801685554 15.999 > 89 93 O 0.21561917906257 0.07501465734452 0.52179198314446 15.999 > 93 94 O 0.71561917906257 0.07501465734452 0.52179198314446 15.999 > 93 95 O 0.21561917906257 0.57501465734452 0.52179198314446 15.999 > 93 96 O 0.71561917906257 0.57501465734452 0.52179198314446 15.999 > 93 97 Te 0.27125428145016 0.00235019170240 0.64409540685011 127.600 > 97 98 Te 0.77125428145016 0.00235019170240 0.64409540685011 127.600 > 97 99 Te 0.27125428145016 0.50235019170240 0.64409540685011 127.600 > 97 100 Te 0.77125428145016 0.50235019170240 0.64409540685011 127.600 > 97 101 Te 0.02125428145016 0.24764980829760 0.35590459314989 127.600 > 101 102 Te 0.52125428145016 0.24764980829760 0.35590459314989 127.600 > 101 103 Te 0.02125428145016 0.74764980829760 0.35590459314989 127.600 > 101 104 Te 0.52125428145016 0.74764980829760 0.35590459314989 127.600 > 101 105 Te 0.22874571854984 0.25235019170240 0.85590459314989 127.600 > 105 106 Te 0.72874571854984 0.25235019170240 0.85590459314989 127.600 > 105 107 Te 0.22874571854984 0.75235019170240 0.85590459314989 127.600 > 105 108 Te 0.72874571854984 0.75235019170240 0.85590459314989 127.600 > 105 109 Te 0.47874571854984 0.49764980829760 0.14409540685011 127.600 > 109 110 Te 0.97874571854984 0.49764980829760 0.14409540685011 127.600 > 109 111 Te 0.47874571854984 0.99764980829760 0.14409540685011 127.600 > 109 112 Te 0.97874571854984 0.99764980829760 0.14409540685011 127.600 > 109 113 Nd 0.01330064954335 0.05191107991318 0.46026331043496 144.242 > 113 114 Nd 0.51330064954335 0.05191107991318 0.46026331043496 144.242 > 113 115 Nd 0.01330064954335 0.55191107991318 0.46026331043496 144.242 > 113 116 Nd 0.51330064954335 0.55191107991318 0.46026331043496 144.242 > 113 117 Nd 0.26330064954335 0.19808892008682 0.53973668956504 144.242 > 117 118 Nd 0.76330064954335 0.19808892008682 0.53973668956504 144.242 > 117 119 Nd 0.26330064954335 0.69808892008682 0.53973668956504 144.242 > 117 120 Nd 0.76330064954335 0.69808892008682 0.53973668956504 144.242 > 117 121 Nd 0.48669935045665 0.30191107991318 0.03973668956504 144.242 > 121 122 Nd 0.98669935045665 0.30191107991318 0.03973668956504 144.242 > 121 123 Nd 0.48669935045665 0.80191107991318 0.03973668956504 144.242 > 121 124 Nd 0.98669935045665 0.80191107991318 0.03973668956504 144.242 > 121 125 Nd 0.23669935045665 0.44808892008682 0.96026331043496 144.242 > 125 126 Nd 0.73669935045665 0.44808892008682 0.96026331043496 144.242 > 125 127 Nd 0.23669935045665 0.94808892008682 0.96026331043496 144.242 > 125 128 Nd 0.73669935045665 0.94808892008682 0.96026331043496 144.242 > 125 129 Nd 0.01710834290970 0.10869733165625 0.86354440764813 144.242 > 129 130 Nd 0.51710834290970 0.10869733165625 0.86354440764813 144.242 > 129 131 Nd 0.01710834290970 0.60869733165625 0.86354440764813 144.242 > 129 132 Nd 0.51710834290970 0.60869733165625 0.86354440764813 144.242 > 129 133 Nd 0.26710834290970 0.14130266834375 0.13645559235187 144.242 > 133 134 Nd 0.76710834290970 0.14130266834375 0.13645559235187 144.242 > 133 135 Nd 0.26710834290970 0.64130266834375 0.13645559235187 144.242 > 133 136 Nd 0.76710834290970 0.64130266834375 0.13645559235187 144.242 > 133 137 Nd 0.48289165709030 0.35869733165625 0.63645559235187 144.242 > 137 138 Nd 0.98289165709030 0.35869733165625 0.63645559235187 144.242 > 137 139 Nd 0.48289165709030 0.85869733165625 0.63645559235187 144.242 > 137 140 Nd 0.98289165709030 0.85869733165625 0.63645559235187 144.242 > 137 141 Nd 0.23289165709030 0.39130266834375 0.36354440764813 144.242 > 141 142 Nd 0.73289165709030 0.39130266834375 0.36354440764813 144.242 > 141 143 Nd 0.23289165709030 0.89130266834375 0.36354440764813 144.242 > 141 144 Nd 0.73289165709030 0.89130266834375 0.36354440764813 144.242 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1752407 0.0000000 0.0000000 0.0000000 4.1153479 0.0000000 0.0000000 0.0000000 4.1710062 -------------------------- Born effective charges -------------------------- 1 O -2.3575500 0.1307654 0.1090485 0.2013438 -2.2592429 0.1966152 0.0767259 0.1544572 -2.0741477 2 O -2.3575500 -0.1307654 -0.1090485 -0.2013438 -2.2592429 0.1966152 -0.0767259 0.1544572 -2.0741477 3 O -2.3575500 -0.1307654 0.1090485 -0.2013438 -2.2592429 -0.1966152 0.0767259 -0.1544572 -2.0741477 4 O -2.3575500 0.1307654 -0.1090485 0.2013438 -2.2592429 -0.1966152 -0.0767259 -0.1544572 -2.0741477 5 O -2.4374147 -0.5049295 0.0878391 -0.5439376 -2.2533240 0.1358284 0.1201641 0.2411434 -1.9938706 6 O -2.4374147 0.5049295 -0.0878391 0.5439376 -2.2533240 0.1358284 -0.1201641 0.2411434 -1.9938706 7 O -2.4374147 0.5049295 0.0878391 0.5439376 -2.2533240 -0.1358284 0.1201641 -0.2411434 -1.9938706 8 O -2.4374147 -0.5049295 -0.0878391 -0.5439376 -2.2533240 -0.1358284 -0.1201641 -0.2411434 -1.9938706 9 O -2.3669834 0.6141983 0.4511856 0.5454234 -1.8690920 -0.4108254 0.2072562 -0.3667276 -2.3408010 10 O -2.3669834 -0.6141983 -0.4511856 -0.5454234 -1.8690920 -0.4108254 -0.2072562 -0.3667276 -2.3408010 11 O -2.3669834 -0.6141983 0.4511856 -0.5454234 -1.8690920 0.4108254 0.2072562 0.3667276 -2.3408010 12 O -2.3669834 0.6141983 -0.4511856 0.5454234 -1.8690920 0.4108254 -0.2072562 0.3667276 -2.3408010 13 O -2.0930325 0.6881316 -0.4176133 0.7320433 -1.9150321 0.0587221 -0.6059434 0.1103156 -2.5278947 14 O -2.0930325 -0.6881316 0.4176133 -0.7320433 -1.9150321 0.0587221 0.6059434 0.1103156 -2.5278947 15 O -2.0930325 -0.6881316 -0.4176133 -0.7320433 -1.9150321 -0.0587221 -0.6059434 -0.1103156 -2.5278947 16 O -2.0930325 0.6881316 0.4176133 0.7320433 -1.9150321 -0.0587221 0.6059434 -0.1103156 -2.5278947 17 O -1.8077792 -0.5741382 -0.4052099 -0.6775244 -1.9416030 0.0805167 -0.4735594 0.0679711 -2.4507469 18 O -1.8077792 0.5741382 0.4052099 0.6775244 -1.9416030 0.0805167 0.4735594 0.0679711 -2.4507469 19 O -1.8077792 0.5741382 -0.4052099 0.6775244 -1.9416030 -0.0805167 -0.4735594 -0.0679711 -2.4507469 20 O -1.8077792 -0.5741382 0.4052099 -0.6775244 -1.9416030 -0.0805167 0.4735594 -0.0679711 -2.4507469 21 O -2.3231371 -0.0842480 0.5236367 -0.0650823 -2.6500046 -0.3286137 0.5661372 -0.2862559 -1.5514374 22 O -2.3231371 0.0842480 -0.5236367 0.0650823 -2.6500046 -0.3286137 -0.5661372 -0.2862559 -1.5514374 23 O -2.3231371 0.0842480 0.5236367 0.0650823 -2.6500046 0.3286137 0.5661372 0.2862559 -1.5514374 24 O -2.3231371 -0.0842480 -0.5236367 -0.0650823 -2.6500046 0.3286137 -0.5661372 0.2862559 -1.5514374 25 Te 5.1290705 0.1192495 0.1757413 0.0796501 4.8760510 -0.0097481 0.0473805 0.1933700 4.9895260 26 Te 5.1290705 -0.1192495 -0.1757413 -0.0796501 4.8760510 -0.0097481 -0.0473805 0.1933700 4.9895260 27 Te 5.1290705 -0.1192495 0.1757413 -0.0796501 4.8760510 0.0097481 0.0473805 -0.1933700 4.9895260 28 Te 5.1290705 0.1192495 -0.1757413 0.0796501 4.8760510 0.0097481 -0.0473805 -0.1933700 4.9895260 29 Nd 3.8215741 0.0526777 0.0505350 0.0208815 3.8688454 0.1164925 0.2511663 -0.0384674 3.9178379 30 Nd 3.8215741 -0.0526777 -0.0505350 -0.0208815 3.8688454 0.1164925 -0.2511663 -0.0384674 3.9178379 31 Nd 3.8215741 -0.0526777 0.0505350 -0.0208815 3.8688454 -0.1164925 0.2511663 0.0384674 3.9178379 32 Nd 3.8215741 0.0526777 -0.0505350 0.0208815 3.8688454 -0.1164925 -0.2511663 0.0384674 3.9178379 33 Nd 4.4352524 0.0023124 -0.1162990 0.1368356 4.1434021 0.1945636 -0.3088903 0.2432162 4.0315344 34 Nd 4.4352524 -0.0023124 0.1162990 -0.1368356 4.1434021 0.1945636 0.3088903 0.2432162 4.0315344 35 Nd 4.4352524 -0.0023124 -0.1162990 -0.1368356 4.1434021 -0.1945636 -0.3088903 -0.2432162 4.0315344 36 Nd 4.4352524 0.0023124 0.1162990 0.1368356 4.1434021 -0.1945636 0.3088903 -0.2432162 4.0315344 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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[ 129, 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 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:09:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:09:52]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12_1 (19) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.427622790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.306637630000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.177137370000002 Atomic positions (fractional): 1 O 0.25046453989102 0.41248613755048 0.99115337221348 15.999 2 O 0.75046453989102 0.08751386244952 0.00884662778651 15.999 3 O 0.74953546010898 0.91248613755048 0.50884662778652 15.999 4 O 0.24953546010899 0.58751386244952 0.49115337221348 15.999 5 O 0.22252505523736 0.11134648655457 0.06491438665105 15.999 6 O 0.72252505523736 0.38865351344543 0.93508561334895 15.999 7 O 0.77747494476264 0.61134648655457 0.43508561334895 15.999 8 O 0.27747494476264 0.88865351344543 0.56491438665105 15.999 9 O 0.31072338826006 0.36080399619557 0.32356858886499 15.999 10 O 0.81072338826006 0.13919600380444 0.67643141113501 15.999 11 O 0.68927661173994 0.86080399619557 0.17643141113501 15.999 12 O 0.18927661173994 0.63919600380443 0.82356858886499 15.999 13 O 0.16694995200038 0.94614563915141 0.28846264367276 15.999 14 O 0.66694995200038 0.55385436084859 0.71153735632724 15.999 15 O 0.83305004799962 0.44614563915141 0.21153735632724 15.999 16 O 0.33305004799962 0.05385436084859 0.78846264367276 15.999 17 O 0.18031568868039 0.63777052899591 0.24118320982008 15.999 18 O 0.68031568868039 0.86222947100409 0.75881679017992 15.999 19 O 0.81968431131961 0.13777052899591 0.25881679017992 15.999 20 O 0.31968431131961 0.36222947100409 0.74118320982008 15.999 21 O 0.06876164187487 0.84997068531095 0.02179198314446 15.999 22 O 0.56876164187487 0.65002931468905 0.97820801685554 15.999 23 O 0.93123835812513 0.34997068531095 0.47820801685554 15.999 24 O 0.43123835812513 0.15002931468905 0.52179198314446 15.999 25 Te 0.54250856290032 0.00470038340479 0.64409540685011 127.600 26 Te 0.04250856290032 0.49529961659521 0.35590459314989 127.600 27 Te 0.45749143709968 0.50470038340479 0.85590459314989 127.600 28 Te 0.95749143709968 0.99529961659521 0.14409540685011 127.600 29 Nd 0.02660129908671 0.10382215982637 0.46026331043496 144.242 30 Nd 0.52660129908671 0.39617784017363 0.53973668956504 144.242 31 Nd 0.97339870091329 0.60382215982637 0.03973668956504 144.242 32 Nd 0.47339870091329 0.89617784017363 0.96026331043496 144.242 33 Nd 0.03421668581940 0.21739466331251 0.86354440764813 144.242 34 Nd 0.53421668581940 0.28260533668749 0.13645559235187 144.242 35 Nd 0.96578331418060 0.71739466331251 0.63645559235187 144.242 36 Nd 0.46578331418060 0.78260533668749 0.36354440764813 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.855245580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.613275260000005 0.000000000000000 c 0.000000000000000 0.000000000000000 10.177137370000002 Atomic positions (fractional): 1 O 0.12523226994551 0.20624306877524 0.99115337221348 15.999 > 1 2 O 0.62523226994551 0.20624306877524 0.99115337221348 15.999 > 1 3 O 0.12523226994551 0.70624306877524 0.99115337221348 15.999 > 1 4 O 0.62523226994551 0.70624306877524 0.99115337221348 15.999 > 1 5 O 0.37523226994551 0.04375693122476 0.00884662778651 15.999 > 5 6 O 0.87523226994551 0.04375693122476 0.00884662778651 15.999 > 5 7 O 0.37523226994551 0.54375693122476 0.00884662778651 15.999 > 5 8 O 0.87523226994551 0.54375693122476 0.00884662778651 15.999 > 5 9 O 0.37476773005449 0.45624306877524 0.50884662778652 15.999 > 9 10 O 0.87476773005449 0.45624306877524 0.50884662778652 15.999 > 9 11 O 0.37476773005449 0.95624306877524 0.50884662778652 15.999 > 9 12 O 0.87476773005449 0.95624306877524 0.50884662778652 15.999 > 9 13 O 0.12476773005449 0.29375693122476 0.49115337221348 15.999 > 13 14 O 0.62476773005449 0.29375693122476 0.49115337221348 15.999 > 13 15 O 0.12476773005449 0.79375693122476 0.49115337221348 15.999 > 13 16 O 0.62476773005449 0.79375693122476 0.49115337221348 15.999 > 13 17 O 0.11126252761868 0.05567324327729 0.06491438665105 15.999 > 17 18 O 0.61126252761868 0.05567324327729 0.06491438665105 15.999 > 17 19 O 0.11126252761868 0.55567324327729 0.06491438665105 15.999 > 17 20 O 0.61126252761868 0.55567324327729 0.06491438665105 15.999 > 17 21 O 0.36126252761868 0.19432675672271 0.93508561334895 15.999 > 21 22 O 0.86126252761868 0.19432675672271 0.93508561334895 15.999 > 21 23 O 0.36126252761868 0.69432675672271 0.93508561334895 15.999 > 21 24 O 0.86126252761868 0.69432675672271 0.93508561334895 15.999 > 21 25 O 0.38873747238132 0.30567324327729 0.43508561334895 15.999 > 25 26 O 0.88873747238132 0.30567324327729 0.43508561334895 15.999 > 25 27 O 0.38873747238132 0.80567324327729 0.43508561334895 15.999 > 25 28 O 0.88873747238132 0.80567324327729 0.43508561334895 15.999 > 25 29 O 0.13873747238132 0.44432675672271 0.56491438665105 15.999 > 29 30 O 0.63873747238132 0.44432675672271 0.56491438665105 15.999 > 29 31 O 0.13873747238132 0.94432675672271 0.56491438665105 15.999 > 29 32 O 0.63873747238132 0.94432675672271 0.56491438665105 15.999 > 29 33 O 0.15536169413003 0.18040199809778 0.32356858886499 15.999 > 33 34 O 0.65536169413003 0.18040199809778 0.32356858886499 15.999 > 33 35 O 0.15536169413003 0.68040199809778 0.32356858886499 15.999 > 33 36 O 0.65536169413003 0.68040199809778 0.32356858886499 15.999 > 33 37 O 0.40536169413003 0.06959800190222 0.67643141113501 15.999 > 37 38 O 0.90536169413003 0.06959800190222 0.67643141113501 15.999 > 37 39 O 0.40536169413003 0.56959800190222 0.67643141113501 15.999 > 37 40 O 0.90536169413003 0.56959800190222 0.67643141113501 15.999 > 37 41 O 0.34463830586997 0.43040199809778 0.17643141113501 15.999 > 41 42 O 0.84463830586997 0.43040199809778 0.17643141113501 15.999 > 41 43 O 0.34463830586997 0.93040199809778 0.17643141113501 15.999 > 41 44 O 0.84463830586997 0.93040199809778 0.17643141113501 15.999 > 41 45 O 0.09463830586997 0.31959800190222 0.82356858886499 15.999 > 45 46 O 0.59463830586997 0.31959800190222 0.82356858886499 15.999 > 45 47 O 0.09463830586997 0.81959800190222 0.82356858886499 15.999 > 45 48 O 0.59463830586997 0.81959800190222 0.82356858886499 15.999 > 45 49 O 0.08347497600019 0.47307281957571 0.28846264367276 15.999 > 49 50 O 0.58347497600019 0.47307281957571 0.28846264367276 15.999 > 49 51 O 0.08347497600019 0.97307281957571 0.28846264367276 15.999 > 49 52 O 0.58347497600019 0.97307281957571 0.28846264367276 15.999 > 49 53 O 0.33347497600019 0.27692718042429 0.71153735632724 15.999 > 53 54 O 0.83347497600019 0.27692718042429 0.71153735632724 15.999 > 53 55 O 0.33347497600019 0.77692718042429 0.71153735632724 15.999 > 53 56 O 0.83347497600019 0.77692718042429 0.71153735632724 15.999 > 53 57 O 0.41652502399981 0.22307281957570 0.21153735632724 15.999 > 57 58 O 0.91652502399981 0.22307281957570 0.21153735632724 15.999 > 57 59 O 0.41652502399981 0.72307281957571 0.21153735632724 15.999 > 57 60 O 0.91652502399981 0.72307281957571 0.21153735632724 15.999 > 57 61 O 0.16652502399981 0.02692718042430 0.78846264367276 15.999 > 61 62 O 0.66652502399981 0.02692718042430 0.78846264367276 15.999 > 61 63 O 0.16652502399981 0.52692718042429 0.78846264367276 15.999 > 61 64 O 0.66652502399981 0.52692718042429 0.78846264367276 15.999 > 61 65 O 0.09015784434020 0.31888526449795 0.24118320982008 15.999 > 65 66 O 0.59015784434020 0.31888526449795 0.24118320982008 15.999 > 65 67 O 0.09015784434020 0.81888526449795 0.24118320982008 15.999 > 65 68 O 0.59015784434020 0.81888526449795 0.24118320982008 15.999 > 65 69 O 0.34015784434020 0.43111473550205 0.75881679017992 15.999 > 69 70 O 0.84015784434020 0.43111473550205 0.75881679017992 15.999 > 69 71 O 0.34015784434020 0.93111473550205 0.75881679017992 15.999 > 69 72 O 0.84015784434020 0.93111473550205 0.75881679017992 15.999 > 69 73 O 0.40984215565980 0.06888526449795 0.25881679017992 15.999 > 73 74 O 0.90984215565980 0.06888526449795 0.25881679017992 15.999 > 73 75 O 0.40984215565980 0.56888526449795 0.25881679017992 15.999 > 73 76 O 0.90984215565980 0.56888526449795 0.25881679017992 15.999 > 73 77 O 0.15984215565980 0.18111473550205 0.74118320982008 15.999 > 77 78 O 0.65984215565980 0.18111473550205 0.74118320982008 15.999 > 77 79 O 0.15984215565980 0.68111473550205 0.74118320982008 15.999 > 77 80 O 0.65984215565980 0.68111473550205 0.74118320982008 15.999 > 77 81 O 0.03438082093743 0.42498534265548 0.02179198314446 15.999 > 81 82 O 0.53438082093743 0.42498534265548 0.02179198314446 15.999 > 81 83 O 0.03438082093743 0.92498534265548 0.02179198314446 15.999 > 81 84 O 0.53438082093743 0.92498534265548 0.02179198314446 15.999 > 81 85 O 0.28438082093743 0.32501465734452 0.97820801685554 15.999 > 85 86 O 0.78438082093743 0.32501465734452 0.97820801685554 15.999 > 85 87 O 0.28438082093743 0.82501465734452 0.97820801685554 15.999 > 85 88 O 0.78438082093743 0.82501465734452 0.97820801685554 15.999 > 85 89 O 0.46561917906257 0.17498534265548 0.47820801685554 15.999 > 89 90 O 0.96561917906257 0.17498534265548 0.47820801685554 15.999 > 89 91 O 0.46561917906257 0.67498534265548 0.47820801685554 15.999 > 89 92 O 0.96561917906257 0.67498534265548 0.47820801685554 15.999 > 89 93 O 0.21561917906257 0.07501465734452 0.52179198314446 15.999 > 93 94 O 0.71561917906257 0.07501465734452 0.52179198314446 15.999 > 93 95 O 0.21561917906257 0.57501465734452 0.52179198314446 15.999 > 93 96 O 0.71561917906257 0.57501465734452 0.52179198314446 15.999 > 93 97 Te 0.27125428145016 0.00235019170240 0.64409540685011 127.600 > 97 98 Te 0.77125428145016 0.00235019170240 0.64409540685011 127.600 > 97 99 Te 0.27125428145016 0.50235019170240 0.64409540685011 127.600 > 97 100 Te 0.77125428145016 0.50235019170240 0.64409540685011 127.600 > 97 101 Te 0.02125428145016 0.24764980829760 0.35590459314989 127.600 > 101 102 Te 0.52125428145016 0.24764980829760 0.35590459314989 127.600 > 101 103 Te 0.02125428145016 0.74764980829760 0.35590459314989 127.600 > 101 104 Te 0.52125428145016 0.74764980829760 0.35590459314989 127.600 > 101 105 Te 0.22874571854984 0.25235019170240 0.85590459314989 127.600 > 105 106 Te 0.72874571854984 0.25235019170240 0.85590459314989 127.600 > 105 107 Te 0.22874571854984 0.75235019170240 0.85590459314989 127.600 > 105 108 Te 0.72874571854984 0.75235019170240 0.85590459314989 127.600 > 105 109 Te 0.47874571854984 0.49764980829760 0.14409540685011 127.600 > 109 110 Te 0.97874571854984 0.49764980829760 0.14409540685011 127.600 > 109 111 Te 0.47874571854984 0.99764980829760 0.14409540685011 127.600 > 109 112 Te 0.97874571854984 0.99764980829760 0.14409540685011 127.600 > 109 113 Nd 0.01330064954335 0.05191107991318 0.46026331043496 144.242 > 113 114 Nd 0.51330064954335 0.05191107991318 0.46026331043496 144.242 > 113 115 Nd 0.01330064954335 0.55191107991318 0.46026331043496 144.242 > 113 116 Nd 0.51330064954335 0.55191107991318 0.46026331043496 144.242 > 113 117 Nd 0.26330064954335 0.19808892008682 0.53973668956504 144.242 > 117 118 Nd 0.76330064954335 0.19808892008682 0.53973668956504 144.242 > 117 119 Nd 0.26330064954335 0.69808892008682 0.53973668956504 144.242 > 117 120 Nd 0.76330064954335 0.69808892008682 0.53973668956504 144.242 > 117 121 Nd 0.48669935045665 0.30191107991318 0.03973668956504 144.242 > 121 122 Nd 0.98669935045665 0.30191107991318 0.03973668956504 144.242 > 121 123 Nd 0.48669935045665 0.80191107991318 0.03973668956504 144.242 > 121 124 Nd 0.98669935045665 0.80191107991318 0.03973668956504 144.242 > 121 125 Nd 0.23669935045665 0.44808892008682 0.96026331043496 144.242 > 125 126 Nd 0.73669935045665 0.44808892008682 0.96026331043496 144.242 > 125 127 Nd 0.23669935045665 0.94808892008682 0.96026331043496 144.242 > 125 128 Nd 0.73669935045665 0.94808892008682 0.96026331043496 144.242 > 125 129 Nd 0.01710834290970 0.10869733165625 0.86354440764813 144.242 > 129 130 Nd 0.51710834290970 0.10869733165625 0.86354440764813 144.242 > 129 131 Nd 0.01710834290970 0.60869733165625 0.86354440764813 144.242 > 129 132 Nd 0.51710834290970 0.60869733165625 0.86354440764813 144.242 > 129 133 Nd 0.26710834290970 0.14130266834375 0.13645559235187 144.242 > 133 134 Nd 0.76710834290970 0.14130266834375 0.13645559235187 144.242 > 133 135 Nd 0.26710834290970 0.64130266834375 0.13645559235187 144.242 > 133 136 Nd 0.76710834290970 0.64130266834375 0.13645559235187 144.242 > 133 137 Nd 0.48289165709030 0.35869733165625 0.63645559235187 144.242 > 137 138 Nd 0.98289165709030 0.35869733165625 0.63645559235187 144.242 > 137 139 Nd 0.48289165709030 0.85869733165625 0.63645559235187 144.242 > 137 140 Nd 0.98289165709030 0.85869733165625 0.63645559235187 144.242 > 137 141 Nd 0.23289165709030 0.39130266834375 0.36354440764813 144.242 > 141 142 Nd 0.73289165709030 0.39130266834375 0.36354440764813 144.242 > 141 143 Nd 0.23289165709030 0.89130266834375 0.36354440764813 144.242 > 141 144 Nd 0.73289165709030 0.89130266834375 0.36354440764813 144.242 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1752407 0.0000000 0.0000000 0.0000000 4.1153479 0.0000000 0.0000000 0.0000000 4.1710062 -------------------------- Born effective charges -------------------------- 1 O -2.3575500 0.1307654 0.1090485 0.2013438 -2.2592429 0.1966152 0.0767259 0.1544572 -2.0741477 2 O -2.3575500 -0.1307654 -0.1090485 -0.2013438 -2.2592429 0.1966152 -0.0767259 0.1544572 -2.0741477 3 O -2.3575500 -0.1307654 0.1090485 -0.2013438 -2.2592429 -0.1966152 0.0767259 -0.1544572 -2.0741477 4 O -2.3575500 0.1307654 -0.1090485 0.2013438 -2.2592429 -0.1966152 -0.0767259 -0.1544572 -2.0741477 5 O -2.4374147 -0.5049295 0.0878391 -0.5439376 -2.2533240 0.1358284 0.1201641 0.2411434 -1.9938706 6 O -2.4374147 0.5049295 -0.0878391 0.5439376 -2.2533240 0.1358284 -0.1201641 0.2411434 -1.9938706 7 O -2.4374147 0.5049295 0.0878391 0.5439376 -2.2533240 -0.1358284 0.1201641 -0.2411434 -1.9938706 8 O -2.4374147 -0.5049295 -0.0878391 -0.5439376 -2.2533240 -0.1358284 -0.1201641 -0.2411434 -1.9938706 9 O -2.3669834 0.6141983 0.4511856 0.5454234 -1.8690920 -0.4108254 0.2072562 -0.3667276 -2.3408010 10 O -2.3669834 -0.6141983 -0.4511856 -0.5454234 -1.8690920 -0.4108254 -0.2072562 -0.3667276 -2.3408010 11 O -2.3669834 -0.6141983 0.4511856 -0.5454234 -1.8690920 0.4108254 0.2072562 0.3667276 -2.3408010 12 O -2.3669834 0.6141983 -0.4511856 0.5454234 -1.8690920 0.4108254 -0.2072562 0.3667276 -2.3408010 13 O -2.0930325 0.6881316 -0.4176133 0.7320433 -1.9150321 0.0587221 -0.6059434 0.1103156 -2.5278947 14 O -2.0930325 -0.6881316 0.4176133 -0.7320433 -1.9150321 0.0587221 0.6059434 0.1103156 -2.5278947 15 O -2.0930325 -0.6881316 -0.4176133 -0.7320433 -1.9150321 -0.0587221 -0.6059434 -0.1103156 -2.5278947 16 O -2.0930325 0.6881316 0.4176133 0.7320433 -1.9150321 -0.0587221 0.6059434 -0.1103156 -2.5278947 17 O -1.8077792 -0.5741382 -0.4052099 -0.6775244 -1.9416030 0.0805167 -0.4735594 0.0679711 -2.4507469 18 O -1.8077792 0.5741382 0.4052099 0.6775244 -1.9416030 0.0805167 0.4735594 0.0679711 -2.4507469 19 O -1.8077792 0.5741382 -0.4052099 0.6775244 -1.9416030 -0.0805167 -0.4735594 -0.0679711 -2.4507469 20 O -1.8077792 -0.5741382 0.4052099 -0.6775244 -1.9416030 -0.0805167 0.4735594 -0.0679711 -2.4507469 21 O -2.3231371 -0.0842480 0.5236367 -0.0650823 -2.6500046 -0.3286137 0.5661372 -0.2862559 -1.5514374 22 O -2.3231371 0.0842480 -0.5236367 0.0650823 -2.6500046 -0.3286137 -0.5661372 -0.2862559 -1.5514374 23 O -2.3231371 0.0842480 0.5236367 0.0650823 -2.6500046 0.3286137 0.5661372 0.2862559 -1.5514374 24 O -2.3231371 -0.0842480 -0.5236367 -0.0650823 -2.6500046 0.3286137 -0.5661372 0.2862559 -1.5514374 25 Te 5.1290705 0.1192495 0.1757413 0.0796501 4.8760510 -0.0097481 0.0473805 0.1933700 4.9895260 26 Te 5.1290705 -0.1192495 -0.1757413 -0.0796501 4.8760510 -0.0097481 -0.0473805 0.1933700 4.9895260 27 Te 5.1290705 -0.1192495 0.1757413 -0.0796501 4.8760510 0.0097481 0.0473805 -0.1933700 4.9895260 28 Te 5.1290705 0.1192495 -0.1757413 0.0796501 4.8760510 0.0097481 -0.0473805 -0.1933700 4.9895260 29 Nd 3.8215741 0.0526777 0.0505350 0.0208815 3.8688454 0.1164925 0.2511663 -0.0384674 3.9178379 30 Nd 3.8215741 -0.0526777 -0.0505350 -0.0208815 3.8688454 0.1164925 -0.2511663 -0.0384674 3.9178379 31 Nd 3.8215741 -0.0526777 0.0505350 -0.0208815 3.8688454 -0.1164925 0.2511663 0.0384674 3.9178379 32 Nd 3.8215741 0.0526777 -0.0505350 0.0208815 3.8688454 -0.1164925 -0.2511663 0.0384674 3.9178379 33 Nd 4.4352524 0.0023124 -0.1162990 0.1368356 4.1434021 0.1945636 -0.3088903 0.2432162 4.0315344 34 Nd 4.4352524 -0.0023124 0.1162990 -0.1368356 4.1434021 0.1945636 0.3088903 0.2432162 4.0315344 35 Nd 4.4352524 -0.0023124 -0.1162990 -0.1368356 4.1434021 -0.1945636 -0.3088903 -0.2432162 4.0315344 36 Nd 4.4352524 0.0023124 0.1162990 0.1368356 4.1434021 -0.1945636 0.3088903 -0.2432162 4.0315344 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 5 5 ] 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: 0.52, Number of G-points: 291, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.818 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.344 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.468 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.612 ( 0.000 0.000 0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 5.922 ( 0.000 0.000 0.000) 0.000 5.949 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 7.137 ( 0.000 0.000 0.000) 0.000 7.184 ( 0.000 0.000 0.000) 0.000 7.215 ( 0.000 0.000 0.000) 0.000 7.406 ( 0.000 0.000 0.000) 0.000 7.619 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 7.701 ( 0.000 0.000 0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 8.391 ( 0.000 0.000 0.000) 0.000 8.465 ( 0.000 0.000 0.000) 0.000 8.836 ( 0.000 0.000 0.000) 0.000 8.896 ( 0.000 0.000 0.000) 0.000 9.286 ( 0.000 0.000 0.000) 0.000 9.304 ( 0.000 0.000 0.000) 0.000 9.481 ( 0.000 0.000 0.000) 0.000 9.556 ( 0.000 0.000 0.000) 0.000 9.581 ( 0.000 0.000 0.000) 0.000 9.758 ( 0.000 0.000 0.000) 0.000 9.943 ( 0.000 0.000 0.000) 0.000 10.036 ( 0.000 0.000 0.000) 0.000 10.335 ( 0.000 0.000 0.000) 0.000 10.483 ( 0.000 0.000 0.000) 0.000 10.876 ( 0.000 0.000 0.000) 0.000 11.006 ( 0.000 0.000 0.000) 0.000 11.684 ( 0.000 0.000 0.000) 0.000 11.745 ( 0.000 0.000 0.000) 0.000 11.827 ( 0.000 0.000 0.000) 0.000 11.869 ( 0.000 0.000 0.000) 0.000 12.115 ( 0.000 0.000 0.000) 0.000 12.710 ( 0.000 0.000 0.000) 0.000 12.905 ( 0.000 0.000 0.000) 0.000 13.300 ( 0.000 0.000 0.000) 0.000 13.550 ( 0.000 0.000 0.000) 0.000 13.870 ( 0.000 0.000 0.000) 0.000 13.871 ( 0.000 0.000 0.000) 0.000 14.269 ( 0.000 0.000 0.000) 0.000 14.278 ( 0.000 0.000 0.000) 0.000 14.727 ( 0.000 0.000 0.000) 0.000 14.889 ( 0.000 0.000 0.000) 0.000 15.175 ( 0.000 0.000 0.000) 0.000 15.328 ( 0.000 0.000 0.000) 0.000 15.861 ( 0.000 0.000 0.000) 0.000 15.877 ( 0.000 0.000 0.000) 0.000 16.102 ( 0.000 0.000 0.000) 0.000 16.253 ( 0.000 0.000 0.000) 0.000 16.366 ( 0.000 0.000 0.000) 0.000 16.977 ( 0.000 0.000 0.000) 0.000 17.023 ( 0.000 0.000 0.000) 0.000 17.088 ( 0.000 0.000 0.000) 0.000 17.556 ( 0.000 0.000 0.000) 0.000 17.613 ( 0.000 0.000 0.000) 0.000 17.958 ( 0.000 0.000 0.000) 0.000 18.224 ( 0.000 0.000 0.000) 0.000 18.400 ( 0.000 0.000 0.000) 0.000 18.535 ( 0.000 0.000 0.000) 0.000 18.616 ( 0.000 0.000 0.000) 0.000 18.908 ( 0.000 0.000 0.000) 0.000 18.933 ( 0.000 0.000 0.000) 0.000 19.348 ( 0.000 0.000 0.000) 0.000 19.676 ( 0.000 0.000 0.000) 0.000 19.684 ( 0.000 0.000 0.000) 0.000 19.745 ( 0.000 0.000 0.000) 0.000 20.276 ( 0.000 0.000 0.000) 0.000 20.637 ( 0.000 0.000 0.000) 0.000 20.967 ( 0.000 0.000 0.000) 0.000 21.081 ( 0.000 0.000 0.000) 0.000 21.241 ( 0.000 0.000 0.000) 0.000 21.810 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 29.023 0.000 0.000) 29.023 0.659 ( 31.398 0.000 0.000) 31.398 1.145 ( 54.242 0.000 0.000) 54.242 2.083 ( 2.424 0.000 0.000) 2.424 2.247 ( 6.827 0.000 0.000) 6.827 2.483 ( -3.117 0.000 0.000) 3.117 2.635 ( 3.425 0.000 0.000) 3.425 2.719 ( 7.320 0.000 0.000) 7.320 2.947 ( 1.054 0.000 0.000) 1.054 3.017 ( -4.748 0.000 0.000) 4.748 3.088 ( -4.906 0.000 0.000) 4.906 3.218 ( -0.547 0.000 0.000) 0.547 3.270 ( -0.432 0.000 0.000) 0.432 3.356 ( 1.252 0.000 0.000) 1.252 3.484 ( -0.961 0.000 0.000) 0.961 3.611 ( -1.637 0.000 0.000) 1.637 3.620 ( -10.088 0.000 0.000) 10.088 3.750 ( -2.314 0.000 0.000) 2.314 3.842 ( -3.726 0.000 0.000) 3.726 4.056 ( 0.782 0.000 0.000) 0.782 4.083 ( -2.852 0.000 0.000) 2.852 4.279 ( -1.232 0.000 0.000) 1.232 4.323 ( -7.666 0.000 0.000) 7.666 4.446 ( 0.576 0.000 0.000) 0.576 4.475 ( 4.672 0.000 0.000) 4.672 4.662 ( -3.954 0.000 0.000) 3.954 4.869 ( 3.467 0.000 0.000) 3.467 5.164 ( -6.393 0.000 0.000) 6.393 5.188 ( -5.523 0.000 0.000) 5.523 5.284 ( -3.912 0.000 0.000) 3.912 5.402 ( -0.003 0.000 0.000) 0.003 5.409 ( 2.562 0.000 0.000) 2.562 5.440 ( 1.321 0.000 0.000) 1.321 5.560 ( 6.355 0.000 0.000) 6.355 5.656 ( 1.623 0.000 0.000) 1.623 5.854 ( -1.093 0.000 0.000) 1.093 5.893 ( 0.002 0.000 0.000) 0.002 5.921 ( 1.982 0.000 0.000) 1.982 5.992 ( 1.809 0.000 0.000) 1.809 6.561 ( -5.189 0.000 0.000) 5.189 7.057 ( -2.779 0.000 0.000) 2.779 7.229 ( 1.383 0.000 0.000) 1.383 7.284 ( 4.795 0.000 0.000) 4.795 7.373 ( -3.992 0.000 0.000) 3.992 7.562 ( -6.389 0.000 0.000) 6.389 7.602 ( -0.794 0.000 0.000) 0.794 7.800 ( 1.603 0.000 0.000) 1.603 8.028 ( 7.682 0.000 0.000) 7.682 8.353 ( -4.542 0.000 0.000) 4.542 8.431 ( -2.626 0.000 0.000) 2.626 8.830 ( -0.768 0.000 0.000) 0.768 8.882 ( -1.945 0.000 0.000) 1.945 9.305 ( -0.010 0.000 0.000) 0.010 9.326 ( 2.868 0.000 0.000) 2.868 9.465 ( -2.624 0.000 0.000) 2.624 9.494 ( -4.974 0.000 0.000) 4.974 9.703 ( 6.254 0.000 0.000) 6.254 9.826 ( 4.971 0.000 0.000) 4.971 9.927 ( -0.632 0.000 0.000) 0.632 10.090 ( 1.431 0.000 0.000) 1.431 10.436 ( 8.474 0.000 0.000) 8.474 10.548 ( 5.628 0.000 0.000) 5.628 11.050 ( 3.999 0.000 0.000) 3.999 11.340 ( 1.316 0.000 0.000) 1.316 11.712 ( 3.016 0.000 0.000) 3.016 11.804 ( 5.457 0.000 0.000) 5.457 11.884 ( 1.587 0.000 0.000) 1.587 12.123 ( 0.830 0.000 0.000) 0.830 12.293 ( -0.390 0.000 0.000) 0.390 12.692 ( -1.671 0.000 0.000) 1.671 13.270 ( -2.525 0.000 0.000) 2.525 13.375 ( -2.964 0.000 0.000) 2.964 13.580 ( 2.525 0.000 0.000) 2.525 13.841 ( -3.113 0.000 0.000) 3.113 13.862 ( -0.970 0.000 0.000) 0.970 14.225 ( -4.825 0.000 0.000) 4.825 14.634 ( -7.998 0.000 0.000) 7.998 14.843 ( -6.651 0.000 0.000) 6.651 14.869 ( -1.585 0.000 0.000) 1.585 15.312 ( 8.810 0.000 0.000) 8.810 15.724 ( -1.540 0.000 0.000) 1.540 15.852 ( -1.378 0.000 0.000) 1.378 15.871 ( -5.529 0.000 0.000) 5.529 16.262 ( 10.729 0.000 0.000) 10.729 16.375 ( 1.606 0.000 0.000) 1.606 16.892 ( -2.587 0.000 0.000) 2.587 16.945 ( -0.659 0.000 0.000) 0.659 17.070 ( 0.126 0.000 0.000) 0.126 17.101 ( 0.811 0.000 0.000) 0.811 17.599 ( 3.144 0.000 0.000) 3.144 17.692 ( 6.754 0.000 0.000) 6.754 18.036 ( 6.619 0.000 0.000) 6.619 18.209 ( -1.520 0.000 0.000) 1.520 18.373 ( -1.909 0.000 0.000) 1.909 18.610 ( -3.108 0.000 0.000) 3.108 18.901 ( -0.229 0.000 0.000) 0.229 18.923 ( -0.832 0.000 0.000) 0.832 19.337 ( 1.453 0.000 0.000) 1.453 19.569 ( -10.530 0.000 0.000) 10.530 19.690 ( 3.866 0.000 0.000) 3.866 19.878 ( 8.882 0.000 0.000) 8.882 20.300 ( 1.999 0.000 0.000) 1.999 20.453 ( -4.039 0.000 0.000) 4.039 20.852 ( -3.657 0.000 0.000) 3.657 20.949 ( -1.523 0.000 0.000) 1.523 21.095 ( 1.013 0.000 0.000) 1.013 21.250 ( 0.774 0.000 0.000) 0.774 21.896 ( -6.171 0.000 0.000) 6.171 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 26.080 0.000 0.000) 26.080 1.277 ( 28.702 0.000 0.000) 28.702 2.116 ( 21.703 0.000 0.000) 21.703 2.162 ( 12.020 0.000 0.000) 12.020 2.390 ( 3.589 0.000 0.000) 3.589 2.409 ( 7.989 0.000 0.000) 7.989 2.698 ( 2.247 0.000 0.000) 2.247 2.846 ( -7.659 0.000 0.000) 7.659 2.858 ( 3.518 0.000 0.000) 3.518 2.999 ( 3.771 0.000 0.000) 3.771 3.045 ( -1.942 0.000 0.000) 1.942 3.192 ( -1.739 0.000 0.000) 1.739 3.233 ( -5.324 0.000 0.000) 5.324 3.360 ( -4.430 0.000 0.000) 4.430 3.370 ( -9.578 0.000 0.000) 9.578 3.409 ( -3.678 0.000 0.000) 3.678 3.626 ( 4.636 0.000 0.000) 4.636 3.690 ( -3.855 0.000 0.000) 3.855 3.786 ( -1.297 0.000 0.000) 1.297 3.964 ( -7.726 0.000 0.000) 7.726 4.070 ( -1.019 0.000 0.000) 1.019 4.164 ( -4.815 0.000 0.000) 4.815 4.295 ( 1.718 0.000 0.000) 1.718 4.450 ( -0.299 0.000 0.000) 0.299 4.522 ( -4.653 0.000 0.000) 4.653 4.599 ( 2.729 0.000 0.000) 2.729 4.885 ( -2.774 0.000 0.000) 2.774 5.091 ( -3.817 0.000 0.000) 3.817 5.093 ( 0.378 0.000 0.000) 0.378 5.179 ( -5.349 0.000 0.000) 5.349 5.381 ( -1.744 0.000 0.000) 1.744 5.414 ( -2.053 0.000 0.000) 2.053 5.516 ( 4.573 0.000 0.000) 4.573 5.660 ( -0.558 0.000 0.000) 0.558 5.674 ( 3.953 0.000 0.000) 3.953 5.830 ( -0.895 0.000 0.000) 0.895 5.937 ( 3.709 0.000 0.000) 3.709 5.989 ( 4.513 0.000 0.000) 4.513 6.010 ( 0.061 0.000 0.000) 0.061 6.414 ( -8.613 0.000 0.000) 8.613 7.057 ( 2.667 0.000 0.000) 2.667 7.239 ( -3.147 0.000 0.000) 3.147 7.304 ( 1.840 0.000 0.000) 1.840 7.346 ( 1.291 0.000 0.000) 1.291 7.485 ( -2.660 0.000 0.000) 2.660 7.606 ( 0.905 0.000 0.000) 0.905 7.810 ( -0.774 0.000 0.000) 0.774 8.117 ( 0.662 0.000 0.000) 0.662 8.247 ( -5.243 0.000 0.000) 5.243 8.382 ( -2.121 0.000 0.000) 2.121 8.801 ( -2.086 0.000 0.000) 2.086 8.804 ( -5.243 0.000 0.000) 5.243 9.304 ( 0.163 0.000 0.000) 0.163 9.351 ( -0.490 0.000 0.000) 0.490 9.409 ( -2.910 0.000 0.000) 2.910 9.486 ( 3.708 0.000 0.000) 3.708 9.812 ( 4.158 0.000 0.000) 4.158 9.926 ( 4.440 0.000 0.000) 4.440 9.949 ( 2.997 0.000 0.000) 2.997 10.124 ( 1.713 0.000 0.000) 1.713 10.621 ( 8.528 0.000 0.000) 8.528 10.676 ( 6.111 0.000 0.000) 6.111 11.148 ( 5.012 0.000 0.000) 5.012 11.375 ( 1.791 0.000 0.000) 1.791 11.823 ( 7.961 0.000 0.000) 7.961 11.936 ( 3.450 0.000 0.000) 3.450 11.944 ( 7.525 0.000 0.000) 7.525 12.153 ( 2.187 0.000 0.000) 2.187 12.283 ( -0.419 0.000 0.000) 0.419 12.648 ( -2.559 0.000 0.000) 2.559 13.214 ( -2.627 0.000 0.000) 2.627 13.293 ( -4.653 0.000 0.000) 4.653 13.633 ( 2.265 0.000 0.000) 2.265 13.731 ( -7.438 0.000 0.000) 7.438 13.826 ( -2.638 0.000 0.000) 2.638 14.105 ( -6.367 0.000 0.000) 6.367 14.474 ( -5.743 0.000 0.000) 5.743 14.723 ( -5.172 0.000 0.000) 5.172 14.841 ( -0.879 0.000 0.000) 0.879 15.441 ( 0.174 0.000 0.000) 0.174 15.600 ( -4.841 0.000 0.000) 4.841 15.803 ( -2.796 0.000 0.000) 2.796 15.894 ( 5.556 0.000 0.000) 5.556 16.445 ( 4.612 0.000 0.000) 4.612 16.507 ( 12.956 0.000 0.000) 12.956 16.885 ( -0.231 0.000 0.000) 0.231 16.929 ( -0.614 0.000 0.000) 0.614 17.051 ( 0.171 0.000 0.000) 0.171 17.153 ( 4.208 0.000 0.000) 4.208 17.667 ( 3.062 0.000 0.000) 3.062 17.828 ( 5.827 0.000 0.000) 5.827 18.136 ( -1.511 0.000 0.000) 1.511 18.210 ( 5.432 0.000 0.000) 5.432 18.338 ( -1.499 0.000 0.000) 1.499 18.448 ( -11.108 0.000 0.000) 11.108 18.900 ( -1.681 0.000 0.000) 1.681 18.914 ( 1.338 0.000 0.000) 1.338 19.292 ( -15.321 0.000 0.000) 15.321 19.446 ( 7.970 0.000 0.000) 7.970 19.840 ( 10.364 0.000 0.000) 10.364 20.051 ( 7.637 0.000 0.000) 7.637 20.328 ( -1.865 0.000 0.000) 1.865 20.359 ( -2.633 0.000 0.000) 2.633 20.746 ( -6.485 0.000 0.000) 6.485 20.917 ( -1.270 0.000 0.000) 1.270 21.104 ( -0.409 0.000 0.000) 0.409 21.264 ( 0.421 0.000 0.000) 0.421 21.732 ( -9.111 0.000 0.000) 9.111 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 16.418 0.000 0.000) 16.418 1.827 ( 24.875 0.000 0.000) 24.875 1.993 ( -14.733 0.000 0.000) 14.733 2.259 ( 6.565 0.000 0.000) 6.565 2.524 ( 2.157 0.000 0.000) 2.157 2.720 ( -3.680 0.000 0.000) 3.680 2.742 ( 1.467 0.000 0.000) 1.467 2.784 ( 0.390 0.000 0.000) 0.390 2.836 ( -13.374 0.000 0.000) 13.374 2.882 ( 0.427 0.000 0.000) 0.427 3.032 ( -2.706 0.000 0.000) 2.706 3.146 ( -4.313 0.000 0.000) 4.313 3.227 ( 2.424 0.000 0.000) 2.424 3.331 ( 3.875 0.000 0.000) 3.875 3.333 ( 3.105 0.000 0.000) 3.105 3.373 ( 9.641 0.000 0.000) 9.641 3.571 ( -6.981 0.000 0.000) 6.981 3.725 ( -4.336 0.000 0.000) 4.336 3.766 ( 3.390 0.000 0.000) 3.390 3.877 ( 4.723 0.000 0.000) 4.723 4.018 ( -1.117 0.000 0.000) 1.117 4.170 ( 1.982 0.000 0.000) 1.982 4.325 ( 0.776 0.000 0.000) 0.776 4.397 ( -4.326 0.000 0.000) 4.326 4.431 ( -1.931 0.000 0.000) 1.931 4.697 ( 5.502 0.000 0.000) 5.502 4.799 ( -4.471 0.000 0.000) 4.471 5.030 ( -2.200 0.000 0.000) 2.200 5.072 ( -3.722 0.000 0.000) 3.722 5.153 ( 3.107 0.000 0.000) 3.107 5.313 ( -8.240 0.000 0.000) 8.240 5.346 ( -1.522 0.000 0.000) 1.522 5.563 ( -0.880 0.000 0.000) 0.880 5.688 ( 4.888 0.000 0.000) 4.888 5.691 ( -2.439 0.000 0.000) 2.439 5.843 ( 2.217 0.000 0.000) 2.217 6.005 ( -0.241 0.000 0.000) 0.241 6.025 ( 4.367 0.000 0.000) 4.367 6.080 ( 3.470 0.000 0.000) 3.470 6.231 ( -8.679 0.000 0.000) 8.679 7.145 ( 5.152 0.000 0.000) 5.152 7.190 ( -0.622 0.000 0.000) 0.622 7.349 ( -0.771 0.000 0.000) 0.771 7.386 ( 4.339 0.000 0.000) 4.339 7.422 ( -2.992 0.000 0.000) 2.992 7.609 ( -1.164 0.000 0.000) 1.164 7.787 ( -0.558 0.000 0.000) 0.558 8.069 ( -4.810 0.000 0.000) 4.810 8.164 ( -2.213 0.000 0.000) 2.213 8.329 ( -3.343 0.000 0.000) 3.343 8.703 ( -3.840 0.000 0.000) 3.840 8.747 ( -3.009 0.000 0.000) 3.009 9.309 ( -0.255 0.000 0.000) 0.255 9.327 ( -1.522 0.000 0.000) 1.522 9.392 ( 1.703 0.000 0.000) 1.703 9.555 ( 1.825 0.000 0.000) 1.825 9.884 ( 3.460 0.000 0.000) 3.460 9.996 ( 2.147 0.000 0.000) 2.147 10.031 ( 4.274 0.000 0.000) 4.274 10.151 ( 0.669 0.000 0.000) 0.669 10.761 ( 4.973 0.000 0.000) 4.973 10.780 ( 3.807 0.000 0.000) 3.807 11.241 ( 3.958 0.000 0.000) 3.958 11.396 ( -0.102 0.000 0.000) 0.102 12.000 ( 6.225 0.000 0.000) 6.225 12.038 ( 8.353 0.000 0.000) 8.353 12.087 ( 5.691 0.000 0.000) 5.691 12.208 ( 2.951 0.000 0.000) 2.951 12.287 ( 1.142 0.000 0.000) 1.142 12.585 ( -3.814 0.000 0.000) 3.814 13.162 ( -2.598 0.000 0.000) 2.598 13.199 ( -4.239 0.000 0.000) 4.239 13.583 ( -4.967 0.000 0.000) 4.967 13.674 ( 1.849 0.000 0.000) 1.849 13.752 ( -4.553 0.000 0.000) 4.553 13.975 ( -6.367 0.000 0.000) 6.367 14.431 ( 1.100 0.000 0.000) 1.100 14.625 ( -4.400 0.000 0.000) 4.400 14.841 ( 1.059 0.000 0.000) 1.059 15.264 ( -11.802 0.000 0.000) 11.802 15.646 ( 4.278 0.000 0.000) 4.278 15.758 ( -1.517 0.000 0.000) 1.517 16.041 ( 8.561 0.000 0.000) 8.561 16.519 ( 1.200 0.000 0.000) 1.200 16.766 ( 10.952 0.000 0.000) 10.952 16.820 ( -4.166 0.000 0.000) 4.166 16.928 ( 1.144 0.000 0.000) 1.144 17.125 ( 4.974 0.000 0.000) 4.974 17.270 ( 7.117 0.000 0.000) 7.117 17.697 ( -0.938 0.000 0.000) 0.938 17.933 ( 4.777 0.000 0.000) 4.777 18.068 ( -3.707 0.000 0.000) 3.707 18.216 ( -8.512 0.000 0.000) 8.512 18.318 ( 3.629 0.000 0.000) 3.629 18.338 ( 0.657 0.000 0.000) 0.657 18.794 ( -11.188 0.000 0.000) 11.188 18.946 ( 1.552 0.000 0.000) 1.552 19.037 ( -6.436 0.000 0.000) 6.436 19.621 ( 8.880 0.000 0.000) 8.880 20.078 ( 11.727 0.000 0.000) 11.727 20.188 ( 5.866 0.000 0.000) 5.866 20.199 ( -8.076 0.000 0.000) 8.076 20.363 ( 0.149 0.000 0.000) 0.149 20.598 ( -7.580 0.000 0.000) 7.580 20.910 ( 0.845 0.000 0.000) 0.845 21.078 ( -1.983 0.000 0.000) 1.983 21.270 ( 0.352 0.000 0.000) 0.352 21.545 ( -8.866 0.000 0.000) 8.866 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -0.693 0.000 0.000) 0.693 1.774 ( -4.690 0.000 0.000) 4.690 2.278 ( 17.864 0.000 0.000) 17.864 2.406 ( 5.709 0.000 0.000) 5.709 2.534 ( 0.389 0.000 0.000) 0.389 2.609 ( -6.821 0.000 0.000) 6.821 2.630 ( -1.227 0.000 0.000) 1.227 2.686 ( -5.334 0.000 0.000) 5.334 2.799 ( -0.987 0.000 0.000) 0.987 2.868 ( -8.982 0.000 0.000) 8.982 2.933 ( 4.974 0.000 0.000) 4.974 3.045 ( -5.346 0.000 0.000) 5.346 3.224 ( 0.430 0.000 0.000) 0.430 3.276 ( -3.598 0.000 0.000) 3.598 3.455 ( 4.836 0.000 0.000) 4.836 3.502 ( 2.293 0.000 0.000) 2.293 3.548 ( -3.864 0.000 0.000) 3.864 3.585 ( -3.868 0.000 0.000) 3.868 3.924 ( 7.160 0.000 0.000) 7.160 4.005 ( -1.429 0.000 0.000) 1.429 4.084 ( 10.873 0.000 0.000) 10.873 4.187 ( -0.796 0.000 0.000) 0.796 4.301 ( -0.196 0.000 0.000) 0.196 4.358 ( -4.632 0.000 0.000) 4.632 4.482 ( 11.988 0.000 0.000) 11.988 4.709 ( -6.142 0.000 0.000) 6.142 4.821 ( 7.021 0.000 0.000) 7.021 4.997 ( -5.374 0.000 0.000) 5.374 5.003 ( -0.344 0.000 0.000) 0.344 5.060 ( -10.593 0.000 0.000) 10.593 5.248 ( 3.605 0.000 0.000) 3.605 5.312 ( -2.197 0.000 0.000) 2.197 5.556 ( 1.127 0.000 0.000) 1.127 5.613 ( -4.094 0.000 0.000) 4.094 5.815 ( 6.359 0.000 0.000) 6.359 5.884 ( 0.596 0.000 0.000) 0.596 5.997 ( -0.145 0.000 0.000) 0.145 6.049 ( -5.879 0.000 0.000) 5.879 6.104 ( 2.958 0.000 0.000) 2.958 6.138 ( -0.419 0.000 0.000) 0.419 7.206 ( 1.720 0.000 0.000) 1.720 7.223 ( 1.333 0.000 0.000) 1.333 7.328 ( -0.449 0.000 0.000) 0.449 7.351 ( -2.459 0.000 0.000) 2.459 7.489 ( 4.363 0.000 0.000) 4.363 7.563 ( -2.959 0.000 0.000) 2.959 7.818 ( 4.009 0.000 0.000) 4.009 7.941 ( -7.054 0.000 0.000) 7.054 8.169 ( 2.511 0.000 0.000) 2.511 8.246 ( -4.425 0.000 0.000) 4.425 8.662 ( -0.180 0.000 0.000) 0.180 8.688 ( -2.422 0.000 0.000) 2.422 9.298 ( -0.393 0.000 0.000) 0.393 9.301 ( -0.774 0.000 0.000) 0.774 9.463 ( 4.356 0.000 0.000) 4.356 9.542 ( -2.789 0.000 0.000) 2.789 9.960 ( 3.512 0.000 0.000) 3.512 10.009 ( -0.969 0.000 0.000) 0.969 10.106 ( 2.920 0.000 0.000) 2.920 10.147 ( -1.068 0.000 0.000) 1.068 10.827 ( 1.594 0.000 0.000) 1.594 10.830 ( 1.182 0.000 0.000) 1.182 11.313 ( 3.150 0.000 0.000) 3.150 11.370 ( -2.257 0.000 0.000) 2.257 12.088 ( 3.342 0.000 0.000) 3.342 12.135 ( -0.820 0.000 0.000) 0.820 12.211 ( 6.511 0.000 0.000) 6.511 12.273 ( 1.118 0.000 0.000) 1.118 12.341 ( 5.349 0.000 0.000) 5.349 12.479 ( -6.596 0.000 0.000) 6.596 13.119 ( -1.044 0.000 0.000) 1.044 13.131 ( -2.158 0.000 0.000) 2.158 13.563 ( 2.511 0.000 0.000) 2.511 13.649 ( -5.151 0.000 0.000) 5.151 13.730 ( 4.093 0.000 0.000) 4.093 13.842 ( -6.419 0.000 0.000) 6.419 14.483 ( 3.165 0.000 0.000) 3.165 14.547 ( -3.256 0.000 0.000) 3.256 14.896 ( 4.698 0.000 0.000) 4.698 15.041 ( -9.355 0.000 0.000) 9.355 15.712 ( 2.025 0.000 0.000) 2.025 15.737 ( -0.778 0.000 0.000) 0.778 16.237 ( 10.279 0.000 0.000) 10.279 16.439 ( -8.433 0.000 0.000) 8.433 16.801 ( 2.022 0.000 0.000) 2.022 16.847 ( -1.391 0.000 0.000) 1.391 17.051 ( 8.535 0.000 0.000) 8.535 17.168 ( -1.865 0.000 0.000) 1.865 17.436 ( 8.777 0.000 0.000) 8.777 17.609 ( -7.292 0.000 0.000) 7.292 17.993 ( 0.218 0.000 0.000) 0.218 18.007 ( -1.886 0.000 0.000) 1.886 18.184 ( 6.560 0.000 0.000) 6.560 18.331 ( -3.401 0.000 0.000) 3.401 18.381 ( 3.440 0.000 0.000) 3.440 18.519 ( -11.882 0.000 0.000) 11.882 18.972 ( 0.945 0.000 0.000) 0.945 18.987 ( -0.727 0.000 0.000) 0.727 19.811 ( 9.692 0.000 0.000) 9.692 20.013 ( -9.805 0.000 0.000) 9.805 20.274 ( 6.175 0.000 0.000) 6.175 20.304 ( 6.434 0.000 0.000) 6.434 20.347 ( -1.872 0.000 0.000) 1.872 20.447 ( -7.108 0.000 0.000) 7.108 20.956 ( 3.408 0.000 0.000) 3.408 21.027 ( -3.059 0.000 0.000) 3.059 21.293 ( 2.400 0.000 0.000) 2.400 21.383 ( -6.473 0.000 0.000) 6.473 ======================= Grid point 9 (6/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.000 26.190 0.000) 26.190 0.684 ( 0.000 31.094 0.000) 31.094 1.141 ( 0.000 51.174 0.000) 51.174 1.924 ( 0.000 -11.851 0.000) 11.851 2.253 ( 0.000 7.664 0.000) 7.664 2.369 ( 0.000 -17.892 0.000) 17.892 2.555 ( 0.000 3.927 0.000) 3.927 2.621 ( 0.000 -1.052 0.000) 1.052 2.866 ( 0.000 -6.391 0.000) 6.391 3.101 ( 0.000 5.763 0.000) 5.763 3.177 ( 0.000 -2.427 0.000) 2.427 3.183 ( 0.000 -8.823 0.000) 8.823 3.334 ( 0.000 2.521 0.000) 2.521 3.379 ( 0.000 3.822 0.000) 3.822 3.407 ( 0.000 1.162 0.000) 1.162 3.561 ( 0.000 -3.914 0.000) 3.914 3.759 ( 0.000 -1.297 0.000) 1.297 3.778 ( 0.000 2.377 0.000) 2.377 3.864 ( 0.000 -9.468 0.000) 9.468 3.974 ( 0.000 7.397 0.000) 7.397 4.178 ( 0.000 -1.434 0.000) 1.434 4.285 ( 0.000 -8.459 0.000) 8.459 4.368 ( 0.000 -6.250 0.000) 6.250 4.372 ( 0.000 2.115 0.000) 2.115 4.670 ( 0.000 8.744 0.000) 8.744 4.729 ( 0.000 1.065 0.000) 1.065 4.889 ( 0.000 3.351 0.000) 3.351 5.009 ( 0.000 -5.233 0.000) 5.233 5.200 ( 0.000 -9.009 0.000) 9.009 5.286 ( 0.000 1.163 0.000) 1.163 5.337 ( 0.000 -0.420 0.000) 0.420 5.403 ( 0.000 1.394 0.000) 1.394 5.561 ( 0.000 5.739 0.000) 5.739 5.568 ( 0.000 4.097 0.000) 4.097 5.713 ( 0.000 7.418 0.000) 7.418 5.834 ( 0.000 -5.612 0.000) 5.612 5.872 ( 0.000 -2.803 0.000) 2.803 5.952 ( 0.000 0.398 0.000) 0.398 6.186 ( 0.000 -2.050 0.000) 2.050 6.289 ( 0.000 0.992 0.000) 0.992 7.114 ( 0.000 -0.936 0.000) 0.936 7.198 ( 0.000 0.983 0.000) 0.983 7.263 ( 0.000 3.318 0.000) 3.318 7.458 ( 0.000 -3.530 0.000) 3.530 7.601 ( 0.000 -1.628 0.000) 1.628 7.662 ( 0.000 -2.005 0.000) 2.005 7.696 ( 0.000 -0.518 0.000) 0.518 7.890 ( 0.000 -0.666 0.000) 0.666 8.285 ( 0.000 -3.158 0.000) 3.158 8.601 ( 0.000 7.082 0.000) 7.082 8.746 ( 0.000 -7.729 0.000) 7.729 8.870 ( 0.000 -2.197 0.000) 2.197 9.309 ( 0.000 0.572 0.000) 0.572 9.400 ( 0.000 1.414 0.000) 1.414 9.454 ( 0.000 -2.390 0.000) 2.390 9.536 ( 0.000 -1.685 0.000) 1.685 9.609 ( 0.000 2.577 0.000) 2.577 9.803 ( 0.000 3.377 0.000) 3.377 9.940 ( 0.000 -0.671 0.000) 0.671 9.989 ( 0.000 -4.048 0.000) 4.048 10.551 ( 0.000 5.565 0.000) 5.565 10.701 ( 0.000 2.763 0.000) 2.763 10.840 ( 0.000 -2.780 0.000) 2.780 10.993 ( 0.000 -1.842 0.000) 1.842 11.777 ( 0.000 2.348 0.000) 2.348 11.812 ( 0.000 -0.732 0.000) 0.732 11.890 ( 0.000 1.579 0.000) 1.579 11.992 ( 0.000 1.090 0.000) 1.090 12.101 ( 0.000 -0.722 0.000) 0.722 12.539 ( 0.000 -10.279 0.000) 10.279 13.085 ( 0.000 11.056 0.000) 11.056 13.585 ( 0.000 3.224 0.000) 3.224 13.748 ( 0.000 -6.704 0.000) 6.704 13.847 ( 0.000 -2.226 0.000) 2.226 14.285 ( 0.000 1.327 0.000) 1.327 14.304 ( 0.000 1.850 0.000) 1.850 14.571 ( 0.000 1.785 0.000) 1.785 14.863 ( 0.000 -2.532 0.000) 2.532 15.206 ( 0.000 2.593 0.000) 2.593 15.325 ( 0.000 -0.258 0.000) 0.258 15.638 ( 0.000 -1.889 0.000) 1.889 15.728 ( 0.000 -7.121 0.000) 7.121 15.924 ( 0.000 0.873 0.000) 0.873 16.069 ( 0.000 -2.862 0.000) 2.862 16.324 ( 0.000 5.291 0.000) 5.291 16.478 ( 0.000 0.121 0.000) 0.121 16.957 ( 0.000 -1.493 0.000) 1.493 16.981 ( 0.000 -3.071 0.000) 3.071 17.134 ( 0.000 3.924 0.000) 3.924 17.626 ( 0.000 6.080 0.000) 6.080 17.642 ( 0.000 -9.929 0.000) 9.929 18.051 ( 0.000 0.177 0.000) 0.177 18.274 ( 0.000 6.919 0.000) 6.919 18.542 ( 0.000 0.568 0.000) 0.568 18.610 ( 0.000 -0.639 0.000) 0.639 18.650 ( 0.000 -1.151 0.000) 1.151 18.963 ( 0.000 2.934 0.000) 2.934 19.308 ( 0.000 -3.602 0.000) 3.602 19.468 ( 0.000 -1.370 0.000) 1.370 19.697 ( 0.000 -4.189 0.000) 4.189 19.834 ( 0.000 10.322 0.000) 10.322 20.264 ( 0.000 -1.358 0.000) 1.358 20.650 ( 0.000 1.193 0.000) 1.193 20.751 ( 0.000 -0.980 0.000) 0.980 20.978 ( 0.000 0.988 0.000) 0.988 21.070 ( 0.000 -1.003 0.000) 1.003 21.545 ( 0.000 0.991 0.000) 0.991 21.765 ( 0.000 -3.870 0.000) 3.870 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.11 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 17.671 17.168 0.000) 24.637 0.850 ( 20.456 19.677 0.000) 28.384 1.615 ( 34.160 32.204 0.000) 46.947 1.952 ( 2.891 -11.040 0.000) 11.412 2.347 ( 6.665 6.219 0.000) 9.116 2.413 ( 3.452 -16.919 0.000) 17.267 2.520 ( -2.682 3.767 0.000) 4.624 2.687 ( 6.115 -1.032 0.000) 6.201 2.876 ( 0.670 -6.348 0.000) 6.383 3.052 ( -2.963 2.728 0.000) 4.028 3.084 ( -6.251 -1.987 0.000) 6.559 3.229 ( 1.952 -1.991 0.000) 2.788 3.322 ( -1.458 -1.154 0.000) 1.860 3.378 ( -0.976 4.215 0.000) 4.326 3.415 ( 2.471 1.174 0.000) 2.735 3.500 ( -5.384 -4.738 0.000) 7.172 3.707 ( -3.491 2.634 0.000) 4.374 3.777 ( -2.134 2.741 0.000) 3.474 3.850 ( -0.309 -8.576 0.000) 8.582 3.944 ( -4.124 5.676 0.000) 7.015 4.135 ( -5.139 -2.567 0.000) 5.745 4.251 ( -2.333 -3.863 0.000) 4.513 4.331 ( 0.662 -5.997 0.000) 6.034 4.432 ( 1.663 -1.283 0.000) 2.101 4.560 ( -5.079 12.011 0.000) 13.041 4.709 ( -3.819 1.991 0.000) 4.307 4.905 ( 0.080 -0.424 0.000) 0.431 5.058 ( 3.516 -0.411 0.000) 3.540 5.195 ( -0.436 -6.672 0.000) 6.686 5.252 ( -2.564 0.637 0.000) 2.642 5.385 ( 1.093 0.035 0.000) 1.093 5.397 ( 1.567 0.581 0.000) 1.671 5.490 ( -4.173 3.080 0.000) 5.186 5.624 ( 4.914 3.609 0.000) 6.097 5.692 ( -0.617 3.678 0.000) 3.729 5.838 ( -1.023 -2.500 0.000) 2.701 5.868 ( -0.302 -2.188 0.000) 2.209 5.960 ( 0.033 0.222 0.000) 0.224 6.051 ( -2.272 5.537 0.000) 5.985 6.428 ( 1.226 -7.799 0.000) 7.895 7.053 ( -2.610 0.151 0.000) 2.614 7.251 ( 2.186 -0.451 0.000) 2.232 7.282 ( 0.665 1.224 0.000) 1.393 7.391 ( -3.674 0.071 0.000) 3.674 7.534 ( -3.785 -1.047 0.000) 3.927 7.615 ( -0.869 0.543 0.000) 1.025 7.773 ( 3.490 -1.338 0.000) 3.738 7.993 ( 6.153 -3.829 0.000) 7.247 8.266 ( -1.725 -2.427 0.000) 2.978 8.530 ( -5.699 4.698 0.000) 7.386 8.689 ( -3.624 -6.850 0.000) 7.750 8.827 ( -2.525 -4.722 0.000) 5.355 9.275 ( -0.096 0.477 0.000) 0.486 9.419 ( -0.250 1.591 0.000) 1.610 9.458 ( 0.403 -0.207 0.000) 0.453 9.510 ( -1.335 1.319 0.000) 1.877 9.700 ( 6.077 0.786 0.000) 6.128 9.847 ( 3.434 1.776 0.000) 3.866 9.952 ( 0.744 -0.013 0.000) 0.744 10.035 ( 2.847 -4.097 0.000) 4.989 10.601 ( 2.878 8.910 0.000) 9.364 10.615 ( 4.886 6.675 0.000) 8.272 11.024 ( 4.716 -2.555 0.000) 5.364 11.161 ( 11.159 -9.712 0.000) 14.793 11.773 ( 1.572 2.734 0.000) 3.154 11.859 ( 4.685 3.011 0.000) 5.569 11.902 ( 1.339 1.915 0.000) 2.337 12.085 ( 2.193 -3.969 0.000) 4.535 12.164 ( 6.244 -3.832 0.000) 7.326 12.571 ( 2.591 -10.314 0.000) 10.634 13.066 ( -1.517 4.772 0.000) 5.007 13.579 ( -3.217 1.524 0.000) 3.560 13.658 ( -6.680 -2.702 0.000) 7.206 13.823 ( -1.821 -1.682 0.000) 2.479 14.025 ( -11.086 11.545 0.000) 16.005 14.239 ( -5.707 0.817 0.000) 5.765 14.583 ( -2.860 -0.646 0.000) 2.932 14.824 ( -3.576 -2.405 0.000) 4.309 15.018 ( -10.172 8.705 0.000) 13.389 15.363 ( 6.801 3.799 0.000) 7.790 15.588 ( -1.949 -8.578 0.000) 8.796 15.799 ( -3.528 -5.281 0.000) 6.351 15.911 ( 0.715 2.499 0.000) 2.599 16.173 ( 8.216 -4.778 0.000) 9.505 16.469 ( 4.901 4.612 0.000) 6.730 16.631 ( 10.445 -9.787 0.000) 14.314 16.914 ( 0.249 -1.197 0.000) 1.223 17.084 ( 4.332 -1.801 0.000) 4.692 17.161 ( 2.211 4.810 0.000) 5.294 17.639 ( 1.525 -1.388 0.000) 2.062 17.702 ( 4.225 -0.794 0.000) 4.299 18.026 ( -0.025 -1.239 0.000) 1.240 18.255 ( -1.126 6.028 0.000) 6.133 18.416 ( -5.593 3.115 0.000) 6.402 18.570 ( -2.966 -3.046 0.000) 4.251 18.738 ( 0.767 -7.562 0.000) 7.601 18.988 ( 1.726 4.184 0.000) 4.526 19.300 ( 1.925 -2.213 0.000) 2.933 19.477 ( -2.085 -2.396 0.000) 3.176 19.742 ( 3.049 -2.234 0.000) 3.780 19.898 ( 5.987 6.095 0.000) 8.543 20.292 ( 2.202 -1.287 0.000) 2.551 20.546 ( -6.609 4.643 0.000) 8.077 20.761 ( -1.401 -4.191 0.000) 4.419 20.966 ( -1.200 1.080 0.000) 1.615 21.072 ( 0.343 -1.376 0.000) 1.418 21.413 ( -5.563 7.540 0.000) 9.370 21.796 ( -2.186 -6.589 0.000) 6.942 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.22 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 26.279 2.027 0.000) 26.357 1.316 ( 23.010 11.977 0.000) 25.940 2.037 ( 4.909 -9.007 0.000) 10.257 2.223 ( 15.024 8.282 0.000) 17.155 2.312 ( -6.582 -6.427 0.000) 9.199 2.538 ( 5.024 -9.716 0.000) 10.938 2.606 ( 16.895 9.457 0.000) 19.361 2.773 ( -0.677 -1.050 0.000) 1.250 2.903 ( -1.570 -0.649 0.000) 1.699 2.965 ( 1.349 -1.665 0.000) 2.143 3.053 ( 0.552 -1.108 0.000) 1.238 3.204 ( -7.568 -0.481 0.000) 7.583 3.270 ( 0.827 4.010 0.000) 4.094 3.364 ( -1.977 4.482 0.000) 4.899 3.395 ( -2.977 -1.267 0.000) 3.236 3.454 ( -0.599 2.039 0.000) 2.125 3.646 ( -0.578 1.102 0.000) 1.244 3.705 ( -4.459 3.080 0.000) 5.419 3.796 ( -6.301 -7.468 0.000) 9.771 3.851 ( -2.488 4.944 0.000) 5.535 4.041 ( -2.040 -2.591 0.000) 3.298 4.222 ( -1.083 -2.389 0.000) 2.622 4.353 ( 1.397 -6.910 0.000) 7.050 4.402 ( -2.779 8.542 0.000) 8.982 4.523 ( -2.597 -1.632 0.000) 3.067 4.605 ( -3.034 4.543 0.000) 5.463 4.879 ( -2.345 -1.212 0.000) 2.640 5.097 ( 0.263 0.395 0.000) 0.475 5.179 ( -1.844 4.606 0.000) 4.962 5.248 ( 3.134 -1.176 0.000) 3.347 5.318 ( -5.976 4.643 0.000) 7.567 5.445 ( 0.597 0.160 0.000) 0.618 5.488 ( 3.571 -2.176 0.000) 4.181 5.667 ( -1.611 2.018 0.000) 2.582 5.720 ( 2.998 2.378 0.000) 3.827 5.801 ( -1.867 -2.664 0.000) 3.253 5.882 ( 2.197 -3.359 0.000) 4.014 5.964 ( 0.651 -1.694 0.000) 1.815 6.047 ( 0.635 2.023 0.000) 2.121 6.353 ( -6.881 -5.097 0.000) 8.563 7.051 ( 2.412 0.076 0.000) 2.413 7.231 ( -2.788 -2.501 0.000) 3.746 7.306 ( 2.978 1.766 0.000) 3.462 7.367 ( 0.066 1.018 0.000) 1.020 7.486 ( -1.857 0.681 0.000) 1.978 7.630 ( 1.604 1.802 0.000) 2.412 7.802 ( -0.673 -0.638 0.000) 0.928 8.057 ( -0.528 -5.354 0.000) 5.380 8.228 ( -1.708 -0.181 0.000) 1.718 8.415 ( -4.845 1.454 0.000) 5.059 8.637 ( -1.607 -8.806 0.000) 8.952 8.754 ( -4.597 -5.127 0.000) 6.886 9.292 ( 1.307 0.446 0.000) 1.381 9.406 ( -0.046 0.611 0.000) 0.612 9.435 ( -1.811 3.388 0.000) 3.841 9.545 ( 3.157 3.692 0.000) 4.858 9.812 ( 4.341 0.521 0.000) 4.372 9.921 ( 3.774 0.026 0.000) 3.774 9.978 ( 2.003 0.723 0.000) 2.130 10.089 ( 2.358 -3.255 0.000) 4.019 10.717 ( 6.546 7.188 0.000) 9.722 10.736 ( 5.855 5.990 0.000) 8.376 11.129 ( 5.114 -1.768 0.000) 5.411 11.308 ( 4.241 -5.377 0.000) 6.848 11.862 ( 6.930 2.634 0.000) 7.413 11.947 ( 3.099 1.641 0.000) 3.507 11.987 ( 7.269 2.517 0.000) 7.693 12.128 ( 2.690 -2.273 0.000) 3.522 12.246 ( 2.121 -1.568 0.000) 2.638 12.618 ( 1.501 -4.206 0.000) 4.466 13.036 ( -1.262 -4.529 0.000) 4.701 13.358 ( -12.938 -3.011 0.000) 13.284 13.644 ( 1.372 1.013 0.000) 1.706 13.772 ( -3.544 1.115 0.000) 3.716 13.876 ( -5.196 5.850 0.000) 7.824 14.110 ( -6.424 0.030 0.000) 6.424 14.491 ( -4.379 2.011 0.000) 4.819 14.730 ( -5.063 -1.108 0.000) 5.183 14.888 ( -3.605 5.281 0.000) 6.394 15.439 ( -8.391 -3.183 0.000) 8.975 15.527 ( 4.820 -2.852 0.000) 5.601 15.750 ( -0.390 -3.699 0.000) 3.719 15.955 ( 3.482 4.724 0.000) 5.869 16.348 ( 8.205 -5.430 0.000) 9.839 16.606 ( 8.357 3.164 0.000) 8.936 16.763 ( 4.072 -4.268 0.000) 5.899 16.953 ( 3.336 -1.338 0.000) 3.595 17.091 ( -3.249 4.261 0.000) 5.358 17.236 ( 5.398 5.587 0.000) 7.769 17.679 ( 2.272 -1.046 0.000) 2.501 17.785 ( 3.347 -2.371 0.000) 4.102 18.043 ( 0.259 -6.685 0.000) 6.690 18.261 ( 2.161 4.157 0.000) 4.686 18.335 ( -2.916 0.186 0.000) 2.922 18.455 ( -7.531 -0.162 0.000) 7.533 18.704 ( -3.631 -10.458 0.000) 11.070 19.011 ( 0.667 4.725 0.000) 4.772 19.351 ( -6.261 1.290 0.000) 6.392 19.415 ( 5.131 0.593 0.000) 5.166 19.834 ( 6.435 -2.163 0.000) 6.789 20.043 ( 7.211 1.215 0.000) 7.312 20.327 ( 0.467 -1.133 0.000) 1.226 20.427 ( -4.379 5.260 0.000) 6.844 20.688 ( -5.141 -4.048 0.000) 6.543 20.939 ( -1.065 1.726 0.000) 2.028 21.080 ( 0.137 -1.724 0.000) 1.729 21.341 ( -2.493 5.451 0.000) 5.994 21.684 ( -7.636 -4.122 0.000) 8.678 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 14.189 7.068 0.000) 15.852 1.785 ( 22.777 -1.986 0.000) 22.863 2.000 ( -9.738 -0.776 0.000) 9.769 2.206 ( 5.477 -4.190 0.000) 6.896 2.403 ( 3.463 -4.523 0.000) 5.696 2.630 ( 2.469 -8.351 0.000) 8.708 2.744 ( -0.998 -0.688 0.000) 1.212 2.771 ( -4.404 -3.326 0.000) 5.519 2.874 ( -7.671 2.284 0.000) 8.003 2.908 ( -0.620 4.529 0.000) 4.572 3.046 ( -2.416 1.468 0.000) 2.827 3.184 ( 2.256 -2.322 0.000) 3.237 3.226 ( -6.878 2.321 0.000) 7.259 3.349 ( -6.296 -2.330 0.000) 6.713 3.400 ( -0.788 5.750 0.000) 5.804 3.434 ( 11.350 4.967 0.000) 12.390 3.544 ( -3.690 2.073 0.000) 4.232 3.697 ( 0.809 -2.240 0.000) 2.382 3.816 ( 8.682 -0.751 0.000) 8.715 3.842 ( 2.572 5.810 0.000) 6.354 4.013 ( -1.595 -3.238 0.000) 3.610 4.203 ( -1.098 -2.468 0.000) 2.701 4.359 ( -1.747 7.433 0.000) 7.636 4.381 ( 0.498 -3.599 0.000) 3.633 4.440 ( -0.291 0.779 0.000) 0.831 4.618 ( 1.211 -0.494 0.000) 1.308 4.817 ( -3.206 0.074 0.000) 3.207 5.069 ( -3.691 2.386 0.000) 4.395 5.157 ( 0.061 -0.729 0.000) 0.731 5.202 ( -4.326 3.294 0.000) 5.438 5.321 ( 3.009 8.310 0.000) 8.838 5.405 ( -4.328 3.384 0.000) 5.494 5.534 ( -0.383 -2.310 0.000) 2.342 5.634 ( -0.995 -2.113 0.000) 2.335 5.739 ( 0.530 1.781 0.000) 1.858 5.811 ( 2.209 -2.744 0.000) 3.522 5.945 ( 3.524 -5.958 0.000) 6.922 5.980 ( 0.811 -2.097 0.000) 2.248 6.065 ( 0.734 -1.828 0.000) 1.970 6.196 ( -7.593 -3.194 0.000) 8.238 7.130 ( 4.436 -0.027 0.000) 4.436 7.221 ( 2.085 0.692 0.000) 2.197 7.354 ( -0.383 0.642 0.000) 0.747 7.387 ( 3.273 -0.560 0.000) 3.321 7.439 ( -2.570 2.722 0.000) 3.744 7.639 ( -1.590 2.706 0.000) 3.138 7.773 ( -0.835 -1.484 0.000) 1.703 7.991 ( -4.767 -5.256 0.000) 7.095 8.201 ( -0.865 1.618 0.000) 1.835 8.332 ( -3.646 0.483 0.000) 3.678 8.610 ( -1.232 -7.632 0.000) 7.731 8.665 ( -3.481 -5.139 0.000) 6.206 9.319 ( 1.103 1.532 0.000) 1.888 9.399 ( -1.294 4.257 0.000) 4.450 9.428 ( 1.854 3.082 0.000) 3.597 9.597 ( 1.329 3.040 0.000) 3.318 9.879 ( 2.787 -0.185 0.000) 2.793 9.981 ( 1.581 -1.175 0.000) 1.970 10.040 ( 3.802 0.154 0.000) 3.805 10.128 ( 1.397 -2.247 0.000) 2.646 10.827 ( 3.937 5.150 0.000) 6.483 10.834 ( 3.555 5.835 0.000) 6.833 11.219 ( 3.619 -2.044 0.000) 4.156 11.353 ( 0.342 -3.899 0.000) 3.914 12.021 ( 5.103 1.905 0.000) 5.447 12.027 ( 6.704 0.071 0.000) 6.704 12.132 ( 5.983 1.658 0.000) 6.209 12.204 ( 5.248 -0.765 0.000) 5.304 12.279 ( 1.505 1.352 0.000) 2.023 12.618 ( -1.895 2.459 0.000) 3.104 13.013 ( -1.167 -9.975 0.000) 10.043 13.126 ( -8.701 -6.464 0.000) 10.839 13.659 ( -1.110 3.136 0.000) 3.327 13.700 ( -1.213 3.270 0.000) 3.488 13.792 ( -3.362 3.365 0.000) 4.757 13.980 ( -6.261 0.131 0.000) 6.262 14.451 ( 0.590 1.895 0.000) 1.984 14.631 ( -4.402 -0.128 0.000) 4.404 14.844 ( -0.752 1.107 0.000) 1.339 15.209 ( -11.673 -4.956 0.000) 12.681 15.646 ( 5.141 0.413 0.000) 5.158 15.755 ( 0.531 -0.788 0.000) 0.950 16.056 ( 6.399 2.147 0.000) 6.750 16.461 ( 1.338 -5.371 0.000) 5.535 16.745 ( 3.948 -0.941 0.000) 4.059 16.871 ( 8.085 2.407 0.000) 8.436 16.993 ( -4.000 5.993 0.000) 7.206 17.053 ( 4.361 -3.172 0.000) 5.392 17.374 ( 7.722 6.722 0.000) 10.238 17.710 ( -0.176 0.340 0.000) 0.383 17.833 ( 2.051 -6.711 0.000) 7.017 18.050 ( 1.318 -2.894 0.000) 3.180 18.252 ( -6.329 1.042 0.000) 6.414 18.309 ( -1.735 -0.882 0.000) 1.946 18.333 ( 0.581 1.225 0.000) 1.356 18.584 ( -8.123 -11.108 0.000) 13.761 19.029 ( 1.326 4.981 0.000) 5.155 19.202 ( -5.961 10.451 0.000) 12.031 19.556 ( 7.439 -5.043 0.000) 8.987 19.954 ( 2.729 -8.225 0.000) 8.666 20.177 ( 5.811 0.326 0.000) 5.821 20.290 ( -1.904 2.360 0.000) 3.033 20.397 ( 0.387 3.760 0.000) 3.780 20.575 ( -5.479 -1.604 0.000) 5.709 20.935 ( 0.889 2.155 0.000) 2.331 21.071 ( -1.059 -0.737 0.000) 1.290 21.298 ( -1.558 2.398 0.000) 2.860 21.517 ( -8.158 -2.497 0.000) 8.532 ======================= Grid point 13 (10/45) ======================= q-point: ( 0.44 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -2.224 2.502 0.000) 3.348 1.836 ( -3.324 4.338 0.000) 5.465 2.234 ( 16.046 -4.354 0.000) 16.626 2.336 ( 5.465 -5.397 0.000) 7.680 2.487 ( 5.452 -0.296 0.000) 5.460 2.643 ( -7.500 2.580 0.000) 7.931 2.654 ( -1.100 1.192 0.000) 1.622 2.703 ( -5.042 -1.308 0.000) 5.209 2.828 ( 6.183 -3.063 0.000) 6.900 2.852 ( -0.775 3.892 0.000) 3.969 2.925 ( -6.122 2.992 0.000) 6.814 3.060 ( -11.544 -1.803 0.000) 11.683 3.176 ( -1.551 -2.199 0.000) 2.691 3.195 ( -3.129 -4.554 0.000) 5.526 3.468 ( 5.499 0.323 0.000) 5.508 3.542 ( 0.916 3.437 0.000) 3.557 3.587 ( 2.313 1.592 0.000) 2.808 3.664 ( -3.766 5.274 0.000) 6.480 3.903 ( 4.292 -1.964 0.000) 4.720 3.970 ( -1.858 -3.451 0.000) 3.920 4.076 ( 8.450 -0.032 0.000) 8.450 4.167 ( -2.337 -2.560 0.000) 3.466 4.356 ( 2.588 6.348 0.000) 6.856 4.434 ( -3.032 4.940 0.000) 5.796 4.475 ( 9.447 -0.627 0.000) 9.467 4.614 ( -1.988 -5.178 0.000) 5.546 4.798 ( 2.546 -0.758 0.000) 2.657 4.944 ( -9.032 -1.644 0.000) 9.180 5.133 ( -2.069 3.970 0.000) 4.477 5.136 ( -1.897 6.638 0.000) 6.904 5.346 ( 0.645 7.316 0.000) 7.344 5.363 ( 0.083 5.919 0.000) 5.920 5.526 ( 0.838 -2.360 0.000) 2.504 5.578 ( -3.662 -2.651 0.000) 4.521 5.802 ( 4.206 -1.355 0.000) 4.419 5.846 ( 0.455 -3.080 0.000) 3.113 5.978 ( 0.653 -2.146 0.000) 2.243 6.020 ( -0.848 -4.500 0.000) 4.580 6.044 ( -0.090 -3.013 0.000) 3.014 6.089 ( -2.332 -4.111 0.000) 4.726 7.216 ( 4.028 1.382 0.000) 4.259 7.270 ( 0.252 2.327 0.000) 2.340 7.335 ( 0.104 0.432 0.000) 0.445 7.376 ( -3.059 2.200 0.000) 3.768 7.472 ( 4.630 -0.404 0.000) 4.648 7.570 ( -4.487 1.167 0.000) 4.636 7.799 ( 3.276 -2.150 0.000) 3.918 7.889 ( -5.009 -4.299 0.000) 6.600 8.204 ( 1.459 2.576 0.000) 2.961 8.258 ( -3.453 1.607 0.000) 3.809 8.594 ( 0.040 -5.755 0.000) 5.756 8.614 ( -1.749 -5.494 0.000) 5.765 9.338 ( 0.974 3.509 0.000) 3.642 9.365 ( -1.684 4.903 0.000) 5.184 9.499 ( 4.404 2.862 0.000) 5.253 9.580 ( -2.875 2.880 0.000) 4.069 9.940 ( 2.965 -1.583 0.000) 3.361 9.985 ( -1.139 -2.010 0.000) 2.310 10.109 ( 2.569 -0.136 0.000) 2.572 10.140 ( -0.421 -0.994 0.000) 1.080 10.879 ( 1.260 4.551 0.000) 4.723 10.881 ( 1.046 5.008 0.000) 5.116 11.283 ( 2.723 -2.805 0.000) 3.910 11.332 ( -1.988 -3.439 0.000) 3.972 12.097 ( 2.837 1.058 0.000) 3.028 12.123 ( 1.019 -0.155 0.000) 1.031 12.226 ( 4.249 0.008 0.000) 4.249 12.283 ( -0.636 -1.629 0.000) 1.749 12.364 ( 8.120 4.691 0.000) 9.377 12.526 ( -6.911 4.347 0.000) 8.164 12.992 ( -0.070 -10.600 0.000) 10.601 13.020 ( -2.594 -7.831 0.000) 8.249 13.642 ( 0.970 5.165 0.000) 5.256 13.689 ( -2.451 2.679 0.000) 3.631 13.765 ( 2.400 2.978 0.000) 3.824 13.856 ( -5.678 1.003 0.000) 5.765 14.493 ( 2.850 0.978 0.000) 3.013 14.554 ( -3.205 0.476 0.000) 3.240 14.868 ( 3.527 -2.043 0.000) 4.076 14.995 ( -8.727 -3.846 0.000) 9.537 15.725 ( 2.668 1.267 0.000) 2.953 15.758 ( -0.565 1.457 0.000) 1.563 16.215 ( 8.741 -1.713 0.000) 8.907 16.388 ( -7.285 -4.571 0.000) 8.601 16.821 ( 3.971 2.388 0.000) 4.634 16.903 ( -3.969 4.908 0.000) 6.312 17.045 ( 6.693 -0.486 0.000) 6.711 17.114 ( 0.218 -2.973 0.000) 2.981 17.531 ( 7.171 6.345 0.000) 9.575 17.655 ( -4.725 3.004 0.000) 5.599 17.909 ( 5.561 -5.558 0.000) 7.862 18.039 ( -5.607 -0.812 0.000) 5.666 18.172 ( 2.973 -0.023 0.000) 2.973 18.269 ( -3.260 -4.577 0.000) 5.619 18.357 ( 0.836 -1.552 0.000) 1.763 18.414 ( -6.252 -5.711 0.000) 8.468 19.065 ( 2.105 6.918 0.000) 7.231 19.116 ( -2.988 9.833 0.000) 10.277 19.720 ( 8.550 -7.609 0.000) 11.446 19.892 ( -7.355 -9.366 0.000) 11.908 20.274 ( 3.449 -0.642 0.000) 3.508 20.301 ( 1.077 0.062 0.000) 1.078 20.413 ( 1.519 4.474 0.000) 4.725 20.474 ( -4.204 2.139 0.000) 4.717 20.977 ( 2.967 1.814 0.000) 3.477 21.036 ( -2.377 0.705 0.000) 2.480 21.292 ( 1.430 -0.044 0.000) 1.430 21.368 ( -5.903 -1.408 0.000) 6.068 ======================= Grid point 18 (11/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.000 23.600 0.000) 23.600 1.326 ( 0.000 28.366 0.000) 28.366 1.579 ( 0.000 -19.458 0.000) 19.458 1.882 ( 0.000 -20.540 0.000) 20.540 2.173 ( 0.000 36.694 0.000) 36.694 2.468 ( 0.000 10.553 0.000) 10.553 2.622 ( 0.000 1.042 0.000) 1.042 2.622 ( 0.000 -0.764 0.000) 0.764 2.725 ( 0.000 -4.768 0.000) 4.768 2.870 ( 0.000 -20.551 0.000) 20.551 3.112 ( 0.000 -2.490 0.000) 2.490 3.155 ( 0.000 -7.120 0.000) 7.120 3.288 ( 0.000 9.399 0.000) 9.399 3.446 ( 0.000 -0.376 0.000) 0.376 3.548 ( 0.000 2.777 0.000) 2.777 3.571 ( 0.000 3.398 0.000) 3.398 3.698 ( 0.000 -3.586 0.000) 3.586 3.736 ( 0.000 -8.340 0.000) 8.340 3.782 ( 0.000 4.403 0.000) 4.403 3.992 ( 0.000 -12.772 0.000) 12.772 4.060 ( 0.000 1.154 0.000) 1.154 4.118 ( 0.000 -3.335 0.000) 3.335 4.341 ( 0.000 3.223 0.000) 3.223 4.385 ( 0.000 -0.635 0.000) 0.635 4.755 ( 0.000 5.361 0.000) 5.361 4.846 ( 0.000 5.915 0.000) 5.915 4.911 ( 0.000 0.151 0.000) 0.151 4.966 ( 0.000 -11.689 0.000) 11.689 5.145 ( 0.000 9.864 0.000) 9.864 5.297 ( 0.000 -2.224 0.000) 2.224 5.344 ( 0.000 1.267 0.000) 1.267 5.387 ( 0.000 -2.594 0.000) 2.594 5.630 ( 0.000 2.615 0.000) 2.615 5.696 ( 0.000 5.972 0.000) 5.972 5.707 ( 0.000 -5.035 0.000) 5.035 5.775 ( 0.000 -1.218 0.000) 1.218 5.837 ( 0.000 1.044 0.000) 1.044 5.923 ( 0.000 -4.491 0.000) 4.491 6.202 ( 0.000 4.223 0.000) 4.223 6.285 ( 0.000 -2.097 0.000) 2.097 7.124 ( 0.000 2.109 0.000) 2.109 7.190 ( 0.000 -2.629 0.000) 2.629 7.334 ( 0.000 2.991 0.000) 2.991 7.385 ( 0.000 -2.329 0.000) 2.329 7.576 ( 0.000 0.190 0.000) 0.190 7.612 ( 0.000 -2.415 0.000) 2.415 7.712 ( 0.000 2.405 0.000) 2.405 7.808 ( 0.000 -5.832 0.000) 5.832 8.338 ( 0.000 7.392 0.000) 7.392 8.541 ( 0.000 -10.411 0.000) 10.411 8.730 ( 0.000 4.824 0.000) 4.824 8.812 ( 0.000 -3.105 0.000) 3.105 9.335 ( 0.000 1.943 0.000) 1.943 9.391 ( 0.000 -3.106 0.000) 3.106 9.440 ( 0.000 2.255 0.000) 2.255 9.491 ( 0.000 -2.359 0.000) 2.359 9.707 ( 0.000 6.234 0.000) 6.234 9.854 ( 0.000 -6.752 0.000) 6.752 9.876 ( 0.000 3.102 0.000) 3.102 9.929 ( 0.000 -1.798 0.000) 1.798 10.680 ( 0.000 5.470 0.000) 5.470 10.772 ( 0.000 -3.473 0.000) 3.473 10.787 ( 0.000 5.317 0.000) 5.317 10.912 ( 0.000 -5.475 0.000) 5.475 11.808 ( 0.000 0.261 0.000) 0.261 11.810 ( 0.000 0.446 0.000) 0.446 11.934 ( 0.000 2.490 0.000) 2.490 11.990 ( 0.000 -2.127 0.000) 2.127 12.150 ( 0.000 6.198 0.000) 6.198 12.326 ( 0.000 -9.382 0.000) 9.382 13.324 ( 0.000 11.093 0.000) 11.093 13.558 ( 0.000 -10.400 0.000) 10.400 13.677 ( 0.000 4.901 0.000) 4.901 13.778 ( 0.000 -4.154 0.000) 4.154 14.316 ( 0.000 1.308 0.000) 1.308 14.330 ( 0.000 0.223 0.000) 0.223 14.650 ( 0.000 5.398 0.000) 5.398 14.776 ( 0.000 -5.474 0.000) 5.474 15.271 ( 0.000 2.980 0.000) 2.980 15.315 ( 0.000 -0.977 0.000) 0.977 15.594 ( 0.000 -1.553 0.000) 1.553 15.607 ( 0.000 -3.330 0.000) 3.330 15.943 ( 0.000 1.468 0.000) 1.468 15.996 ( 0.000 -3.352 0.000) 3.352 16.428 ( 0.000 3.697 0.000) 3.697 16.474 ( 0.000 -0.782 0.000) 0.782 16.927 ( 0.000 -0.945 0.000) 0.945 16.929 ( 0.000 -1.312 0.000) 1.312 17.252 ( 0.000 7.026 0.000) 7.026 17.431 ( 0.000 -9.402 0.000) 9.402 17.789 ( 0.000 8.377 0.000) 8.377 17.959 ( 0.000 -6.917 0.000) 6.917 18.449 ( 0.000 6.980 0.000) 6.980 18.542 ( 0.000 -1.550 0.000) 1.550 18.596 ( 0.000 0.078 0.000) 0.078 18.619 ( 0.000 -1.565 0.000) 1.565 19.062 ( 0.000 6.068 0.000) 6.068 19.200 ( 0.000 -6.192 0.000) 6.192 19.488 ( 0.000 3.070 0.000) 3.070 19.586 ( 0.000 -5.493 0.000) 5.493 20.052 ( 0.000 9.065 0.000) 9.065 20.202 ( 0.000 -4.775 0.000) 4.775 20.683 ( 0.000 1.791 0.000) 1.791 20.722 ( 0.000 -1.667 0.000) 1.667 21.007 ( 0.000 1.561 0.000) 1.561 21.041 ( 0.000 -1.558 0.000) 1.558 21.584 ( 0.000 2.821 0.000) 2.821 21.667 ( 0.000 -4.665 0.000) 4.665 ======================= Grid point 19 (12/45) ======================= q-point: ( 0.11 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 8.911 20.762 0.000) 22.593 1.365 ( 6.714 26.696 0.000) 27.528 1.640 ( 5.557 -17.336 0.000) 18.205 1.923 ( 3.301 -23.405 0.000) 23.637 2.301 ( 9.906 24.579 0.000) 26.500 2.523 ( 1.995 7.061 0.000) 7.337 2.584 ( 0.748 1.257 0.000) 1.463 2.714 ( 4.487 -1.861 0.000) 4.858 2.741 ( 3.691 -0.498 0.000) 3.725 2.921 ( 4.712 -12.755 0.000) 13.598 3.059 ( -4.880 -1.376 0.000) 5.071 3.125 ( -1.918 -7.752 0.000) 7.986 3.314 ( 2.234 9.591 0.000) 9.848 3.453 ( -0.273 1.007 0.000) 1.044 3.514 ( -2.752 2.571 0.000) 3.766 3.530 ( -1.922 2.482 0.000) 3.139 3.708 ( 0.806 -3.258 0.000) 3.356 3.729 ( -0.720 -2.245 0.000) 2.358 3.794 ( -0.029 1.817 0.000) 1.817 4.000 ( -0.305 -12.177 0.000) 12.181 4.028 ( -2.695 2.189 0.000) 3.472 4.100 ( -1.624 -4.661 0.000) 4.936 4.291 ( -3.277 3.027 0.000) 4.461 4.369 ( -1.351 -3.240 0.000) 3.510 4.768 ( -0.051 6.290 0.000) 6.290 4.796 ( -4.276 8.154 0.000) 9.207 4.894 ( -1.919 -1.273 0.000) 2.302 4.973 ( 0.745 -11.027 0.000) 11.052 5.189 ( 3.136 7.808 0.000) 8.415 5.295 ( -0.493 0.385 0.000) 0.626 5.365 ( 2.313 0.027 0.000) 2.313 5.387 ( 0.719 -2.244 0.000) 2.356 5.558 ( -4.500 2.764 0.000) 5.281 5.640 ( -2.367 -4.914 0.000) 5.454 5.739 ( 2.044 4.833 0.000) 5.248 5.809 ( 0.548 -1.731 0.000) 1.815 5.848 ( 0.662 1.845 0.000) 1.960 5.931 ( 0.270 -3.708 0.000) 3.718 6.168 ( -2.730 5.969 0.000) 6.563 6.293 ( -0.890 -5.416 0.000) 5.489 7.084 ( -2.172 2.965 0.000) 3.675 7.175 ( -1.695 -4.955 0.000) 5.237 7.339 ( 0.185 2.694 0.000) 2.700 7.380 ( -0.381 -1.037 0.000) 1.104 7.547 ( -1.160 2.269 0.000) 2.548 7.606 ( 0.372 -2.023 0.000) 2.057 7.765 ( 3.486 1.788 0.000) 3.917 7.866 ( 3.993 -6.723 0.000) 7.820 8.320 ( -1.760 6.652 0.000) 6.881 8.492 ( -4.995 -7.934 0.000) 9.375 8.657 ( -5.309 3.204 0.000) 6.201 8.730 ( -5.485 -3.789 0.000) 6.667 9.312 ( -0.429 2.763 0.000) 2.796 9.382 ( -0.851 -3.284 0.000) 3.393 9.489 ( 3.042 1.854 0.000) 3.563 9.518 ( 1.881 -0.664 0.000) 1.995 9.764 ( 4.664 4.942 0.000) 6.795 9.874 ( 2.033 -2.413 0.000) 3.155 9.912 ( 2.522 -0.615 0.000) 2.596 9.954 ( 2.001 -2.716 0.000) 3.374 10.740 ( 4.960 5.589 0.000) 7.472 10.772 ( 4.464 4.248 0.000) 6.162 10.956 ( 7.939 -2.203 0.000) 8.239 11.004 ( 9.239 -5.443 0.000) 10.723 11.825 ( 2.868 2.336 0.000) 3.699 11.872 ( 4.649 -1.549 0.000) 4.900 11.946 ( 1.396 2.353 0.000) 2.736 12.008 ( 1.752 -3.108 0.000) 3.568 12.198 ( 4.346 5.817 0.000) 7.261 12.362 ( 3.593 -8.825 0.000) 9.528 13.244 ( -7.253 9.925 0.000) 12.292 13.463 ( -9.109 -9.844 0.000) 13.411 13.679 ( 0.193 4.003 0.000) 4.007 13.765 ( -0.895 -3.599 0.000) 3.709 14.185 ( -9.391 4.274 0.000) 10.318 14.239 ( -7.325 -1.074 0.000) 7.403 14.634 ( -2.210 4.661 0.000) 5.159 14.744 ( -2.984 -4.858 0.000) 5.701 15.185 ( -6.249 7.285 0.000) 9.598 15.343 ( 0.034 -6.998 0.000) 6.998 15.529 ( -0.678 4.653 0.000) 4.702 15.662 ( -0.147 -6.800 0.000) 6.802 15.973 ( 3.840 3.550 0.000) 5.230 16.067 ( 6.267 -4.981 0.000) 8.006 16.524 ( 4.207 1.092 0.000) 4.346 16.545 ( 8.464 -0.821 0.000) 8.504 16.928 ( 2.147 2.756 0.000) 3.494 17.012 ( 5.378 -4.296 0.000) 6.883 17.292 ( 3.559 7.275 0.000) 8.098 17.473 ( 3.749 -9.394 0.000) 10.114 17.798 ( 0.678 6.754 0.000) 6.788 17.942 ( -1.542 -5.958 0.000) 6.154 18.410 ( -2.886 6.180 0.000) 6.820 18.489 ( -5.643 2.221 0.000) 6.064 18.507 ( -4.478 -1.055 0.000) 4.600 18.606 ( -3.083 -5.539 0.000) 6.339 19.100 ( 2.383 5.843 0.000) 6.310 19.222 ( 1.910 -5.071 0.000) 5.418 19.504 ( 1.657 4.426 0.000) 4.726 19.630 ( 4.008 -6.476 0.000) 7.617 20.077 ( 2.225 8.553 0.000) 8.838 20.227 ( 2.038 -4.999 0.000) 5.398 20.626 ( -4.685 3.109 0.000) 5.622 20.689 ( -3.225 -2.910 0.000) 4.344 20.997 ( -0.754 1.722 0.000) 1.880 21.037 ( -0.249 -1.874 0.000) 1.891 21.540 ( -3.363 5.166 0.000) 6.164 21.658 ( -1.931 -6.018 0.000) 6.320 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.22 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 13.698 14.049 0.000) 19.621 1.626 ( 15.678 15.449 0.000) 22.011 1.782 ( 7.725 -13.882 0.000) 15.887 2.007 ( 4.858 -18.147 0.000) 18.786 2.421 ( -1.907 7.721 0.000) 7.953 2.487 ( -0.033 1.636 0.000) 1.637 2.671 ( 2.153 -0.897 0.000) 2.332 2.733 ( 0.590 -5.285 0.000) 5.318 2.899 ( 6.040 4.654 0.000) 7.625 2.963 ( -0.284 0.957 0.000) 0.998 3.034 ( 3.675 -0.377 0.000) 3.695 3.147 ( 5.019 -10.837 0.000) 11.943 3.300 ( -5.796 6.620 0.000) 8.799 3.429 ( -6.378 -2.814 0.000) 6.971 3.455 ( 2.160 6.829 0.000) 7.162 3.528 ( 0.242 2.215 0.000) 2.228 3.697 ( -2.138 0.681 0.000) 2.243 3.714 ( -0.358 5.422 0.000) 5.434 3.777 ( -0.604 1.884 0.000) 1.979 3.957 ( -3.034 -1.463 0.000) 3.368 3.974 ( -0.894 0.474 0.000) 1.012 4.092 ( 0.669 -8.414 0.000) 8.440 4.252 ( -0.349 -0.195 0.000) 0.400 4.345 ( -0.577 -7.133 0.000) 7.157 4.672 ( -5.293 10.784 0.000) 12.014 4.764 ( -1.591 8.168 0.000) 8.321 4.843 ( -2.576 -2.818 0.000) 3.818 4.991 ( 0.581 -10.983 0.000) 10.998 5.207 ( -1.945 4.700 0.000) 5.087 5.286 ( 0.037 0.172 0.000) 0.176 5.416 ( 1.887 -0.916 0.000) 2.097 5.435 ( 2.591 -1.536 0.000) 3.012 5.503 ( 1.056 7.364 0.000) 7.440 5.659 ( 3.138 -6.390 0.000) 7.119 5.749 ( -2.147 3.445 0.000) 4.060 5.785 ( -1.282 0.130 0.000) 1.288 5.852 ( -1.073 1.564 0.000) 1.897 5.921 ( -0.871 -2.985 0.000) 3.109 6.100 ( -3.488 4.000 0.000) 5.307 6.222 ( -5.430 -6.536 0.000) 8.498 7.079 ( 1.930 2.508 0.000) 3.165 7.151 ( 0.240 -4.014 0.000) 4.021 7.347 ( 0.893 1.454 0.000) 1.707 7.370 ( -0.431 -0.663 0.000) 0.791 7.544 ( 0.408 4.636 0.000) 4.653 7.639 ( 2.331 -2.526 0.000) 3.437 7.807 ( -0.162 2.611 0.000) 2.616 7.917 ( 0.260 -6.708 0.000) 6.713 8.271 ( -2.548 4.040 0.000) 4.776 8.375 ( -4.959 -4.813 0.000) 6.910 8.559 ( -3.790 1.398 0.000) 4.040 8.634 ( -4.245 -5.085 0.000) 6.624 9.326 ( 1.604 2.517 0.000) 2.985 9.383 ( 1.187 -2.291 0.000) 2.580 9.520 ( 0.993 3.931 0.000) 4.054 9.579 ( 3.170 -0.925 0.000) 3.302 9.858 ( 3.608 3.727 0.000) 5.188 9.934 ( 3.843 0.481 0.000) 3.873 9.950 ( 1.043 -2.115 0.000) 2.358 10.002 ( 2.701 -4.018 0.000) 4.841 10.857 ( 5.910 5.903 0.000) 8.353 10.894 ( 6.026 4.788 0.000) 7.697 11.089 ( 5.148 -0.344 0.000) 5.160 11.176 ( 5.767 -6.387 0.000) 8.606 11.921 ( 6.092 2.961 0.000) 6.774 11.985 ( 5.438 -2.061 0.000) 5.815 11.998 ( 4.304 2.269 0.000) 4.865 12.063 ( 3.622 -3.299 0.000) 4.899 12.304 ( 5.433 6.618 0.000) 8.563 12.471 ( 6.660 -8.136 0.000) 10.514 13.064 ( -9.423 5.437 0.000) 10.879 13.219 ( -13.423 -8.059 0.000) 15.656 13.688 ( 0.763 2.868 0.000) 2.968 13.750 ( -0.597 -2.415 0.000) 2.488 14.010 ( -7.352 5.208 0.000) 9.009 14.089 ( -6.833 -2.199 0.000) 7.178 14.565 ( -3.787 4.576 0.000) 5.939 14.666 ( -4.180 -4.317 0.000) 6.009 15.049 ( -6.660 9.030 0.000) 11.220 15.259 ( -7.954 -10.172 0.000) 12.913 15.569 ( 4.181 4.010 0.000) 5.793 15.662 ( 1.386 -4.371 0.000) 4.586 16.077 ( 4.969 6.292 0.000) 8.018 16.217 ( 7.226 -6.594 0.000) 9.782 16.630 ( 6.052 1.497 0.000) 6.234 16.694 ( 6.158 -3.657 0.000) 7.162 16.998 ( 4.167 5.298 0.000) 6.740 17.110 ( 3.078 -3.312 0.000) 4.521 17.379 ( 4.916 7.909 0.000) 9.312 17.562 ( 4.546 -8.438 0.000) 9.585 17.800 ( -0.866 3.964 0.000) 4.057 17.913 ( -0.587 -5.654 0.000) 5.684 18.358 ( -2.202 3.336 0.000) 3.997 18.367 ( -5.308 3.560 0.000) 6.392 18.430 ( -3.385 -1.459 0.000) 3.686 18.513 ( -5.187 -7.184 0.000) 8.861 19.130 ( 1.037 6.204 0.000) 6.290 19.264 ( 2.083 -5.943 0.000) 6.298 19.545 ( 1.367 8.063 0.000) 8.178 19.719 ( 3.842 -7.547 0.000) 8.468 20.135 ( 3.326 6.158 0.000) 6.999 20.262 ( 0.970 -4.937 0.000) 5.032 20.532 ( -3.673 4.094 0.000) 5.500 20.608 ( -4.017 -3.326 0.000) 5.215 20.985 ( -0.240 2.406 0.000) 2.418 21.037 ( 0.234 -2.287 0.000) 2.299 21.459 ( -4.473 5.471 0.000) 7.067 21.577 ( -5.684 -5.423 0.000) 7.856 ======================= Grid point 21 (14/45) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 15.059 3.256 0.000) 15.407 1.888 ( 6.076 -3.534 0.000) 7.029 1.934 ( 7.504 4.909 0.000) 8.966 2.094 ( 3.882 -6.550 0.000) 7.614 2.397 ( 3.732 2.710 0.000) 4.612 2.481 ( 1.233 -5.048 0.000) 5.197 2.687 ( 2.011 0.559 0.000) 2.087 2.757 ( -1.099 -3.293 0.000) 3.472 2.908 ( -0.618 2.346 0.000) 2.426 2.959 ( -4.815 -0.371 0.000) 4.829 3.093 ( -0.474 4.228 0.000) 4.254 3.159 ( -4.817 0.983 0.000) 4.916 3.202 ( -3.997 -3.937 0.000) 5.611 3.241 ( -10.377 -6.078 0.000) 12.026 3.497 ( 3.152 2.936 0.000) 4.308 3.529 ( 1.673 2.321 0.000) 2.861 3.634 ( -3.952 4.825 0.000) 6.237 3.754 ( 1.918 -0.660 0.000) 2.029 3.802 ( 2.665 5.122 0.000) 5.774 3.930 ( -1.148 -3.086 0.000) 3.292 3.987 ( 3.969 5.607 0.000) 6.870 4.106 ( 0.561 -5.248 0.000) 5.277 4.290 ( 4.187 -1.832 0.000) 4.570 4.353 ( 1.488 -5.487 0.000) 5.685 4.602 ( -1.667 10.771 0.000) 10.899 4.733 ( -0.685 6.748 0.000) 6.783 4.787 ( -3.382 -1.701 0.000) 3.786 4.968 ( -2.850 -10.232 0.000) 10.622 5.188 ( 1.031 5.210 0.000) 5.311 5.272 ( -1.333 0.110 0.000) 1.338 5.425 ( -1.324 0.295 0.000) 1.357 5.467 ( 0.740 -2.284 0.000) 2.401 5.565 ( 2.861 8.187 0.000) 8.672 5.649 ( -4.689 2.970 0.000) 5.550 5.734 ( 2.985 -2.581 0.000) 3.947 5.790 ( -2.146 3.558 0.000) 4.155 5.806 ( 0.910 -6.437 0.000) 6.501 5.910 ( -0.543 -5.357 0.000) 5.385 6.040 ( -2.320 1.133 0.000) 2.582 6.109 ( -5.020 -4.363 0.000) 6.651 7.153 ( 4.757 1.890 0.000) 5.118 7.199 ( 4.176 -2.119 0.000) 4.683 7.361 ( -0.610 0.168 0.000) 0.633 7.372 ( 1.135 -0.680 0.000) 1.323 7.550 ( 0.112 6.778 0.000) 6.779 7.679 ( 1.360 -3.179 0.000) 3.458 7.750 ( -4.752 3.211 0.000) 5.735 7.867 ( -4.583 -6.122 0.000) 7.647 8.243 ( 0.124 2.987 0.000) 2.989 8.319 ( -0.818 -2.859 0.000) 2.974 8.499 ( -2.320 -0.758 0.000) 2.441 8.554 ( -3.421 -4.630 0.000) 5.757 9.370 ( 2.505 2.893 0.000) 3.826 9.422 ( 2.313 -1.322 0.000) 2.664 9.541 ( 0.902 5.797 0.000) 5.867 9.628 ( 1.283 -1.330 0.000) 1.848 9.899 ( 0.895 2.403 0.000) 2.564 9.954 ( -0.328 -1.616 0.000) 1.649 10.026 ( 4.338 -0.512 0.000) 4.368 10.061 ( 2.853 -3.283 0.000) 4.350 10.958 ( 3.664 6.196 0.000) 7.198 10.989 ( 3.011 5.836 0.000) 6.567 11.163 ( 2.311 -1.845 0.000) 2.957 11.238 ( 0.779 -6.313 0.000) 6.361 12.052 ( 5.967 2.128 0.000) 6.335 12.074 ( 4.247 2.599 0.000) 4.979 12.114 ( 5.180 -2.198 0.000) 5.627 12.149 ( 4.401 -3.391 0.000) 5.556 12.413 ( 5.193 9.359 0.000) 10.703 12.608 ( 6.098 -6.245 0.000) 8.729 12.873 ( -9.440 0.147 0.000) 9.441 12.972 ( -9.415 -6.914 0.000) 11.681 13.708 ( 1.035 2.074 0.000) 2.318 13.739 ( -0.477 -0.320 0.000) 0.574 13.888 ( -4.449 4.651 0.000) 6.436 13.963 ( -5.521 -2.069 0.000) 5.896 14.512 ( -0.933 3.631 0.000) 3.749 14.592 ( -2.730 -3.338 0.000) 4.312 14.920 ( -5.634 5.853 0.000) 8.124 15.070 ( -9.512 -7.400 0.000) 12.051 15.672 ( 5.152 1.874 0.000) 5.482 15.718 ( 3.622 -2.266 0.000) 4.272 16.150 ( 2.347 6.315 0.000) 6.737 16.309 ( 0.946 -7.940 0.000) 7.997 16.761 ( 6.785 2.518 0.000) 7.237 16.840 ( 8.305 -4.121 0.000) 9.271 17.073 ( 2.446 3.946 0.000) 4.642 17.114 ( -2.399 2.332 0.000) 3.345 17.501 ( 6.736 5.575 0.000) 8.744 17.656 ( 4.670 -7.623 0.000) 8.939 17.768 ( -1.592 4.651 0.000) 4.916 17.925 ( 1.341 -8.028 0.000) 8.139 18.264 ( -4.598 2.026 0.000) 5.025 18.310 ( -2.873 -0.972 0.000) 3.033 18.365 ( -3.138 1.462 0.000) 3.462 18.415 ( -4.311 -4.434 0.000) 6.184 19.166 ( 2.709 7.382 0.000) 7.863 19.312 ( 2.463 -4.023 0.000) 4.717 19.536 ( -1.671 7.399 0.000) 7.585 19.751 ( -1.515 -10.453 0.000) 10.562 20.209 ( 3.705 2.539 0.000) 4.492 20.272 ( 0.551 -2.748 0.000) 2.803 20.491 ( -0.582 3.638 0.000) 3.685 20.543 ( -2.219 -1.558 0.000) 2.712 20.992 ( 0.972 2.792 0.000) 2.956 21.043 ( 0.361 -1.877 0.000) 1.911 21.364 ( -4.504 3.608 0.000) 5.771 21.446 ( -6.593 -3.818 0.000) 7.619 ======================= Grid point 22 (15/45) ======================= q-point: ( 0.44 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -0.566 2.858 0.000) 2.914 1.899 ( -3.128 0.400 0.000) 3.153 2.156 ( 11.226 -0.793 0.000) 11.254 2.214 ( 5.671 -5.158 0.000) 7.666 2.534 ( 7.289 3.494 0.000) 8.084 2.612 ( 6.100 -3.675 0.000) 7.122 2.678 ( -4.110 0.770 0.000) 4.182 2.698 ( -3.041 -0.543 0.000) 3.089 2.830 ( 0.579 4.529 0.000) 4.566 2.923 ( -0.537 -1.709 0.000) 1.792 2.981 ( -8.677 2.313 0.000) 8.980 3.009 ( -8.775 -0.259 0.000) 8.779 3.122 ( -0.164 -1.779 0.000) 1.786 3.146 ( -0.863 -1.703 0.000) 1.909 3.493 ( -0.534 2.487 0.000) 2.544 3.548 ( -3.720 -1.738 0.000) 4.106 3.655 ( 5.854 4.135 0.000) 7.167 3.743 ( -2.383 -0.677 0.000) 2.478 3.844 ( 1.836 -1.062 0.000) 2.121 3.888 ( -2.181 -3.102 0.000) 3.792 4.103 ( 4.078 1.802 0.000) 4.458 4.125 ( 1.126 -0.819 0.000) 1.392 4.385 ( 3.549 -2.726 0.000) 4.475 4.398 ( 1.878 -3.204 0.000) 3.714 4.600 ( 1.893 8.310 0.000) 8.523 4.684 ( -5.493 6.477 0.000) 8.493 4.768 ( 3.960 -0.662 0.000) 4.015 4.885 ( -5.655 -5.022 0.000) 7.563 5.214 ( 1.021 3.592 0.000) 3.734 5.241 ( -1.494 2.404 0.000) 2.830 5.408 ( 1.087 0.196 0.000) 1.105 5.453 ( -2.144 -3.442 0.000) 4.055 5.586 ( -0.251 8.173 0.000) 8.177 5.595 ( -0.852 6.556 0.000) 6.612 5.766 ( 0.712 -2.404 0.000) 2.507 5.775 ( 0.693 -1.928 0.000) 2.049 5.853 ( 2.282 -6.653 0.000) 7.034 5.889 ( -1.410 -7.536 0.000) 7.666 6.008 ( -0.613 0.041 0.000) 0.615 6.028 ( -2.678 -1.598 0.000) 3.119 7.253 ( 4.386 1.786 0.000) 4.736 7.284 ( 2.570 -0.784 0.000) 2.687 7.344 ( -0.359 0.736 0.000) 0.819 7.374 ( -1.377 -1.807 0.000) 2.272 7.561 ( 1.842 7.447 0.000) 7.671 7.638 ( -4.976 5.125 0.000) 7.143 7.713 ( 1.706 -5.820 0.000) 6.065 7.770 ( -4.056 -6.458 0.000) 7.626 8.270 ( 2.079 3.521 0.000) 4.088 8.307 ( -1.133 1.516 0.000) 1.893 8.471 ( -0.004 -3.706 0.000) 3.706 8.497 ( -2.180 -4.677 0.000) 5.160 9.423 ( 2.426 3.639 0.000) 4.374 9.454 ( -0.036 1.694 0.000) 1.694 9.567 ( 2.252 3.490 0.000) 4.154 9.620 ( -2.030 -0.264 0.000) 2.048 9.916 ( 1.024 -0.017 0.000) 1.024 9.939 ( -1.033 -1.826 0.000) 2.098 10.094 ( 2.013 -0.767 0.000) 2.154 10.104 ( 0.983 -1.730 0.000) 1.989 11.008 ( 1.460 6.425 0.000) 6.589 11.021 ( 0.313 6.522 0.000) 6.529 11.199 ( 1.476 -4.266 0.000) 4.514 11.228 ( -1.286 -5.747 0.000) 5.889 12.138 ( 2.314 2.598 0.000) 3.480 12.144 ( 1.848 2.170 0.000) 2.850 12.197 ( 2.874 -2.356 0.000) 3.716 12.216 ( 1.391 -3.730 0.000) 3.981 12.522 ( 5.827 9.184 0.000) 10.876 12.656 ( -5.949 7.365 0.000) 9.468 12.747 ( 2.427 -11.321 0.000) 11.579 12.834 ( -5.025 -8.821 0.000) 10.152 13.726 ( 0.713 2.208 0.000) 2.320 13.735 ( 0.022 1.214 0.000) 1.214 13.833 ( -0.697 2.719 0.000) 2.807 13.867 ( -3.598 -0.383 0.000) 3.618 14.524 ( 1.558 1.729 0.000) 2.328 14.554 ( -1.326 -0.761 0.000) 1.529 14.845 ( -0.891 0.658 0.000) 1.108 14.902 ( -6.164 -4.162 0.000) 7.438 15.759 ( 2.977 1.552 0.000) 3.358 15.778 ( 1.321 0.040 0.000) 1.322 16.198 ( 2.912 1.023 0.000) 3.086 16.271 ( -3.646 -5.336 0.000) 6.463 16.904 ( 6.691 4.754 0.000) 8.207 16.997 ( 5.240 -2.973 0.000) 6.025 17.030 ( -3.920 4.553 0.000) 6.008 17.088 ( -1.758 -0.486 0.000) 1.824 17.624 ( 4.742 2.420 0.000) 5.324 17.693 ( -1.949 -1.904 0.000) 2.725 17.812 ( 6.365 0.619 0.000) 6.395 17.924 ( -2.914 -7.365 0.000) 7.921 18.208 ( 0.106 2.922 0.000) 2.923 18.249 ( -2.870 0.985 0.000) 3.034 18.309 ( -1.339 -1.833 0.000) 2.270 18.335 ( -3.314 -2.433 0.000) 4.111 19.241 ( 4.380 8.796 0.000) 9.826 19.322 ( -2.502 6.659 0.000) 7.113 19.545 ( 3.833 -5.517 0.000) 6.718 19.662 ( -6.235 -11.101 0.000) 12.732 20.272 ( 2.123 0.432 0.000) 2.167 20.288 ( 0.494 -0.910 0.000) 1.035 20.493 ( 0.571 2.413 0.000) 2.480 20.511 ( -1.146 0.720 0.000) 1.353 21.022 ( 1.732 1.947 0.000) 2.605 21.046 ( -0.372 -0.139 0.000) 0.397 21.298 ( -1.273 0.811 0.000) 1.510 21.329 ( -4.187 -1.927 0.000) 4.609 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 0.000 0.000 26.391) 26.391 0.613 ( 0.000 0.000 30.906) 30.906 1.074 ( 0.000 0.000 52.913) 52.913 1.964 ( 0.000 0.000 -17.734) 17.734 2.197 ( 0.000 0.000 -0.865) 0.865 2.286 ( 0.000 0.000 -1.949) 1.949 2.595 ( 0.000 0.000 0.552) 0.552 2.713 ( 0.000 0.000 1.016) 1.016 2.945 ( 0.000 0.000 0.842) 0.842 3.152 ( 0.000 0.000 8.922) 8.922 3.169 ( 0.000 0.000 -3.778) 3.778 3.252 ( 0.000 0.000 5.808) 5.808 3.308 ( 0.000 0.000 -5.455) 5.455 3.376 ( 0.000 0.000 1.877) 1.877 3.522 ( 0.000 0.000 4.320) 4.320 3.616 ( 0.000 0.000 -3.029) 3.029 3.658 ( 0.000 0.000 -8.544) 8.544 3.725 ( 0.000 0.000 -6.914) 6.914 3.849 ( 0.000 0.000 6.606) 6.606 4.067 ( 0.000 0.000 -0.768) 0.768 4.145 ( 0.000 0.000 2.535) 2.535 4.263 ( 0.000 0.000 -5.350) 5.350 4.273 ( 0.000 0.000 -1.955) 1.955 4.440 ( 0.000 0.000 -1.401) 1.401 4.446 ( 0.000 0.000 -15.227) 15.227 4.516 ( 0.000 0.000 2.471) 2.471 4.910 ( 0.000 0.000 0.778) 0.778 5.097 ( 0.000 0.000 -12.313) 12.313 5.173 ( 0.000 0.000 -4.179) 4.179 5.232 ( 0.000 0.000 -3.484) 3.484 5.367 ( 0.000 0.000 4.488) 4.488 5.443 ( 0.000 0.000 2.049) 2.049 5.519 ( 0.000 0.000 4.881) 4.881 5.540 ( 0.000 0.000 5.216) 5.216 5.610 ( 0.000 0.000 9.927) 9.927 5.630 ( 0.000 0.000 -0.230) 0.230 5.827 ( 0.000 0.000 -7.167) 7.167 5.834 ( 0.000 0.000 -5.934) 5.934 6.305 ( 0.000 0.000 6.362) 6.362 6.362 ( 0.000 0.000 2.852) 2.852 7.164 ( 0.000 0.000 2.406) 2.406 7.190 ( 0.000 0.000 0.536) 0.536 7.434 ( 0.000 0.000 2.224) 2.224 7.567 ( 0.000 0.000 -4.173) 4.173 7.586 ( 0.000 0.000 -2.833) 2.833 7.722 ( 0.000 0.000 -1.257) 1.257 7.835 ( 0.000 0.000 6.415) 6.415 7.902 ( 0.000 0.000 1.820) 1.820 8.384 ( 0.000 0.000 -0.569) 0.569 8.465 ( 0.000 0.000 -2.418) 2.418 8.855 ( 0.000 0.000 1.740) 1.740 8.908 ( 0.000 0.000 0.934) 0.934 9.295 ( 0.000 0.000 0.934) 0.934 9.307 ( 0.000 0.000 0.359) 0.359 9.469 ( 0.000 0.000 -0.872) 0.872 9.552 ( 0.000 0.000 -1.088) 1.088 9.606 ( 0.000 0.000 2.351) 2.351 9.748 ( 0.000 0.000 -0.954) 0.954 9.931 ( 0.000 0.000 -2.314) 2.314 10.001 ( 0.000 0.000 -3.153) 3.153 10.357 ( 0.000 0.000 2.028) 2.028 10.475 ( 0.000 0.000 -0.894) 0.894 10.903 ( 0.000 0.000 2.704) 2.704 11.183 ( 0.000 0.000 -4.248) 4.248 11.691 ( 0.000 0.000 0.671) 0.671 11.739 ( 0.000 0.000 -0.551) 0.551 11.862 ( 0.000 0.000 3.421) 3.421 12.128 ( 0.000 0.000 -0.022) 0.022 12.506 ( 0.000 0.000 1.826) 1.826 12.863 ( 0.000 0.000 -4.197) 4.197 13.300 ( 0.000 0.000 -0.030) 0.030 13.313 ( 0.000 0.000 -0.570) 0.570 13.873 ( 0.000 0.000 0.286) 0.286 13.879 ( 0.000 0.000 0.535) 0.535 14.210 ( 0.000 0.000 1.211) 1.211 14.263 ( 0.000 0.000 -0.541) 0.541 14.334 ( 0.000 0.000 5.901) 5.901 14.710 ( 0.000 0.000 -1.921) 1.921 15.190 ( 0.000 0.000 1.309) 1.309 15.307 ( 0.000 0.000 -2.063) 2.063 15.698 ( 0.000 0.000 -2.858) 2.858 15.826 ( 0.000 0.000 -4.596) 4.596 16.163 ( 0.000 0.000 4.811) 4.811 16.249 ( 0.000 0.000 -0.291) 0.291 16.309 ( 0.000 0.000 0.306) 0.306 16.377 ( 0.000 0.000 0.694) 0.694 17.024 ( 0.000 0.000 0.280) 0.280 17.116 ( 0.000 0.000 -1.769) 1.769 17.139 ( 0.000 0.000 4.853) 4.853 17.558 ( 0.000 0.000 -4.675) 4.675 17.645 ( 0.000 0.000 3.088) 3.088 17.920 ( 0.000 0.000 -3.710) 3.710 18.225 ( 0.000 0.000 0.496) 0.496 18.366 ( 0.000 0.000 -2.836) 2.836 18.565 ( 0.000 0.000 2.465) 2.465 18.649 ( 0.000 0.000 0.187) 0.187 18.912 ( 0.000 0.000 0.328) 0.328 18.932 ( 0.000 0.000 -0.067) 0.067 19.458 ( 0.000 0.000 1.464) 1.464 19.655 ( 0.000 0.000 -2.173) 2.173 19.789 ( 0.000 0.000 9.656) 9.656 20.270 ( 0.000 0.000 -0.700) 0.700 20.445 ( 0.000 0.000 -1.846) 1.846 20.569 ( 0.000 0.000 -6.444) 6.444 21.101 ( 0.000 0.000 1.903) 1.903 21.227 ( 0.000 0.000 -1.291) 1.291 21.815 ( 0.000 0.000 0.428) 0.428 21.847 ( 0.000 0.000 -0.358) 0.358 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 23.027 0.000 15.721) 27.881 0.873 ( 20.243 0.000 20.941) 29.126 1.530 ( 37.218 0.000 33.468) 50.053 2.041 ( 6.723 0.000 -16.916) 18.203 2.224 ( 2.569 0.000 1.450) 2.950 2.291 ( 0.651 0.000 -2.934) 3.005 2.657 ( 4.813 0.000 0.465) 4.835 2.737 ( 3.470 0.000 0.128) 3.473 2.946 ( -0.659 0.000 0.983) 1.184 3.064 ( -8.426 0.000 -0.081) 8.426 3.151 ( -0.812 0.000 6.912) 6.960 3.230 ( -2.612 0.000 1.076) 2.825 3.271 ( -1.182 0.000 -3.409) 3.608 3.364 ( -1.365 0.000 2.090) 2.496 3.480 ( -3.343 0.000 0.899) 3.462 3.581 ( -3.667 0.000 -2.512) 4.444 3.635 ( -2.264 0.000 -2.073) 3.070 3.714 ( -0.319 0.000 -7.451) 7.458 3.809 ( -3.315 0.000 4.982) 5.984 4.033 ( -2.378 0.000 -3.268) 4.042 4.090 ( -5.157 0.000 -1.225) 5.300 4.229 ( -1.613 0.000 -1.939) 2.522 4.313 ( 0.410 0.000 -0.869) 0.961 4.429 ( 1.061 0.000 -6.166) 6.256 4.472 ( -0.271 0.000 -9.797) 9.800 4.528 ( 2.074 0.000 3.419) 3.999 4.872 ( -2.809 0.000 -1.725) 3.297 5.024 ( -2.392 0.000 -5.616) 6.104 5.195 ( -2.276 0.000 -1.472) 2.711 5.278 ( 1.318 0.000 -4.236) 4.436 5.395 ( -1.079 0.000 2.491) 2.715 5.435 ( 2.148 0.000 3.796) 4.361 5.529 ( 1.080 0.000 4.232) 4.367 5.604 ( 0.753 0.000 3.752) 3.827 5.645 ( 0.703 0.000 -0.993) 1.217 5.730 ( 8.715 0.000 -2.707) 9.126 5.823 ( 1.830 0.000 -5.607) 5.898 5.876 ( 3.122 0.000 -4.178) 5.215 6.190 ( -5.939 0.000 9.932) 11.573 6.463 ( 1.847 0.000 -3.795) 4.221 7.094 ( -2.440 0.000 3.433) 4.212 7.245 ( 0.139 0.000 -0.982) 0.992 7.409 ( -4.912 0.000 4.332) 6.549 7.464 ( -6.088 0.000 8.174) 10.192 7.500 ( -3.109 0.000 -3.903) 4.990 7.593 ( -0.461 0.000 -0.719) 0.854 7.848 ( -0.220 0.000 4.225) 4.231 8.038 ( 7.217 0.000 0.208) 7.220 8.340 ( -3.960 0.000 -0.666) 4.016 8.431 ( -2.693 0.000 -0.962) 2.860 8.833 ( -1.731 0.000 1.040) 2.019 8.894 ( -2.219 0.000 0.722) 2.334 9.299 ( -0.037 0.000 -0.170) 0.174 9.332 ( 2.412 0.000 0.036) 2.412 9.447 ( -1.922 0.000 -1.105) 2.216 9.476 ( -3.342 0.000 -0.858) 3.451 9.709 ( 5.617 0.000 0.839) 5.679 9.812 ( 4.709 0.000 -1.374) 4.905 9.916 ( -0.049 0.000 -0.942) 0.943 10.038 ( 2.278 0.000 -4.099) 4.689 10.453 ( 8.190 0.000 1.573) 8.340 10.543 ( 6.001 0.000 -0.541) 6.025 11.016 ( 6.996 0.000 -0.800) 7.041 11.231 ( 3.502 0.000 -5.983) 6.933 11.721 ( 3.060 0.000 0.863) 3.180 11.784 ( 4.390 0.000 -0.920) 4.485 11.924 ( 4.607 0.000 3.090) 5.547 12.147 ( 1.628 0.000 0.418) 1.681 12.460 ( -4.046 0.000 7.440) 8.469 12.735 ( -6.881 0.000 2.084) 7.190 13.268 ( -2.504 0.000 -0.067) 2.505 13.326 ( -0.106 0.000 -2.437) 2.439 13.714 ( -9.027 0.000 7.049) 11.453 13.835 ( -3.817 0.000 -0.532) 3.854 13.927 ( -3.165 0.000 6.561) 7.284 14.209 ( -5.549 0.000 -1.655) 5.791 14.619 ( -1.439 0.000 -1.396) 2.005 14.692 ( 3.768 0.000 -4.318) 5.731 15.018 ( -11.069 0.000 6.265) 12.719 15.380 ( 6.840 0.000 2.878) 7.421 15.588 ( -7.941 0.000 -6.838) 10.479 15.790 ( 0.744 0.000 -3.698) 3.772 16.035 ( -5.100 0.000 8.381) 9.811 16.277 ( 8.520 0.000 1.494) 8.650 16.382 ( 1.388 0.000 0.469) 1.465 16.618 ( 5.792 0.000 -13.363) 14.564 17.050 ( -3.558 0.000 0.057) 3.559 17.089 ( 2.108 0.000 1.185) 2.418 17.159 ( 2.176 0.000 6.283) 6.649 17.570 ( 4.719 0.000 -3.699) 5.996 17.721 ( 4.325 0.000 3.089) 5.315 17.991 ( 6.270 0.000 -4.166) 7.528 18.213 ( -0.918 0.000 0.824) 1.233 18.355 ( -1.484 0.000 -1.947) 2.448 18.629 ( -1.998 0.000 1.676) 2.608 18.895 ( 0.445 0.000 -2.270) 2.313 18.919 ( -0.322 0.000 -0.562) 0.648 19.023 ( 14.337 0.000 -18.603) 23.486 19.489 ( 4.811 0.000 -0.538) 4.841 19.653 ( 0.390 0.000 -1.819) 1.860 19.869 ( 7.405 0.000 6.169) 9.638 20.303 ( 2.574 0.000 -0.069) 2.575 20.429 ( -2.946 0.000 -2.586) 3.920 20.566 ( 0.761 0.000 -8.249) 8.284 21.102 ( -0.162 0.000 1.690) 1.698 21.202 ( -2.808 0.000 -0.187) 2.815 21.501 ( -14.458 0.000 15.623) 21.287 21.849 ( -5.306 0.000 -3.617) 6.422 ======================= Grid point 47 (18/45) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 21.619 0.000 10.327) 23.959 1.359 ( 25.453 0.000 8.783) 26.925 2.161 ( 5.217 0.000 -4.003) 6.576 2.193 ( 6.575 0.000 -10.810) 12.652 2.311 ( 4.071 0.000 8.673) 9.581 2.438 ( 29.280 0.000 10.104) 30.975 2.720 ( 1.238 0.000 0.924) 1.545 2.793 ( -6.509 0.000 -0.072) 6.509 2.887 ( 1.393 0.000 -1.965) 2.409 2.981 ( 0.621 0.000 0.032) 0.622 3.094 ( -4.656 0.000 3.385) 5.756 3.162 ( -2.914 0.000 -2.021) 3.546 3.217 ( -4.600 0.000 -7.254) 8.590 3.309 ( -5.527 0.000 4.557) 7.163 3.373 ( -4.231 0.000 -3.714) 5.630 3.474 ( -5.735 0.000 4.711) 7.422 3.628 ( 2.522 0.000 -1.037) 2.727 3.694 ( -5.864 0.000 -0.050) 5.864 3.764 ( 2.741 0.000 -0.757) 2.844 3.955 ( -7.534 0.000 -2.267) 7.867 4.013 ( 0.761 0.000 -3.597) 3.677 4.161 ( -3.643 0.000 -1.324) 3.876 4.328 ( 0.868 0.000 2.062) 2.238 4.448 ( -1.104 0.000 -6.922) 7.010 4.469 ( 1.446 0.000 1.062) 1.794 4.594 ( 3.826 0.000 0.919) 3.935 4.777 ( -4.574 0.000 -7.185) 8.517 5.034 ( 0.835 0.000 -2.394) 2.536 5.140 ( -2.322 0.000 2.116) 3.142 5.228 ( -3.362 0.000 2.685) 4.303 5.374 ( -4.318 0.000 0.584) 4.357 5.457 ( 1.650 0.000 3.255) 3.650 5.536 ( 0.816 0.000 1.060) 1.338 5.625 ( -1.012 0.000 -3.582) 3.723 5.679 ( 3.062 0.000 0.703) 3.142 5.817 ( 1.633 0.000 -1.204) 2.029 5.909 ( 5.254 0.000 -2.899) 6.001 5.965 ( 5.123 0.000 -2.594) 5.742 6.076 ( -4.820 0.000 6.530) 8.116 6.388 ( -7.939 0.000 -2.557) 8.340 7.093 ( 2.316 0.000 3.195) 3.946 7.218 ( -1.221 0.000 -1.033) 1.600 7.338 ( -0.979 0.000 2.908) 3.068 7.384 ( -1.853 0.000 1.271) 2.247 7.507 ( 0.401 0.000 2.820) 2.848 7.603 ( 1.042 0.000 -0.358) 1.101 7.838 ( -1.223 0.000 3.109) 3.341 8.107 ( -0.710 0.000 -1.622) 1.771 8.253 ( -3.822 0.000 1.090) 3.974 8.377 ( -2.392 0.000 -0.656) 2.480 8.787 ( -2.820 0.000 -0.556) 2.874 8.810 ( -5.257 0.000 0.193) 5.261 9.305 ( 0.692 0.000 0.184) 0.716 9.355 ( -0.150 0.000 -0.116) 0.190 9.408 ( -2.074 0.000 0.130) 2.078 9.471 ( 2.823 0.000 -1.447) 3.172 9.808 ( 3.942 0.000 0.021) 3.942 9.902 ( 3.672 0.000 -1.470) 3.955 9.953 ( 3.535 0.000 -0.298) 3.547 10.083 ( 1.994 0.000 -3.746) 4.244 10.637 ( 8.594 0.000 1.317) 8.694 10.681 ( 6.643 0.000 0.359) 6.653 11.145 ( 5.544 0.000 -0.014) 5.544 11.302 ( 3.204 0.000 -5.310) 6.201 11.830 ( 7.674 0.000 0.708) 7.706 11.901 ( 6.521 0.000 -1.213) 6.632 12.023 ( 4.928 0.000 4.186) 6.466 12.188 ( 2.473 0.000 1.566) 2.927 12.374 ( -3.771 0.000 8.308) 9.124 12.642 ( -3.214 0.000 -0.507) 3.253 13.213 ( -2.552 0.000 0.168) 2.557 13.291 ( -2.979 0.000 -0.521) 3.024 13.640 ( -0.319 0.000 0.768) 0.832 13.718 ( -7.075 0.000 -1.216) 7.178 13.868 ( -3.319 0.000 3.802) 5.047 14.086 ( -5.896 0.000 -1.834) 6.175 14.517 ( -5.133 0.000 3.943) 6.472 14.714 ( -2.769 0.000 -1.354) 3.082 14.854 ( -3.981 0.000 2.303) 4.599 15.382 ( -11.598 0.000 -10.029) 15.333 15.533 ( 7.282 0.000 2.236) 7.618 15.859 ( 3.981 0.000 -2.858) 4.901 15.960 ( -1.466 0.000 9.815) 9.924 16.423 ( 3.916 0.000 -2.687) 4.749 16.487 ( 9.555 0.000 -1.309) 9.645 16.696 ( 3.289 0.000 -10.509) 11.012 16.988 ( -2.026 0.000 1.803) 2.712 17.118 ( 2.062 0.000 2.791) 3.470 17.231 ( 4.497 0.000 7.694) 8.912 17.666 ( 3.411 0.000 -0.716) 3.485 17.823 ( 5.242 0.000 0.078) 5.243 18.080 ( 0.091 0.000 -5.247) 5.247 18.229 ( 3.943 0.000 2.026) 4.433 18.330 ( -0.700 0.000 -0.848) 1.100 18.484 ( -10.794 0.000 3.292) 11.285 18.871 ( -3.180 0.000 -3.735) 4.905 18.925 ( 1.212 0.000 0.827) 1.468 19.099 ( -3.625 0.000 -11.911) 12.450 19.557 ( 2.680 0.000 6.204) 6.758 19.781 ( 11.086 0.000 -4.583) 11.996 20.041 ( 8.206 0.000 0.925) 8.258 20.324 ( -6.196 0.000 -1.917) 6.486 20.353 ( 1.755 0.000 0.342) 1.788 20.584 ( -0.051 0.000 -8.093) 8.094 21.065 ( -4.188 0.000 4.991) 6.515 21.131 ( -2.399 0.000 2.057) 3.160 21.331 ( -3.783 0.000 7.177) 8.113 21.693 ( -8.944 0.000 -3.646) 9.659 ======================= Grid point 48 (19/45) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 13.512 0.000 4.429) 14.219 1.855 ( 21.628 0.000 3.230) 21.868 2.022 ( -10.950 0.000 1.957) 11.123 2.308 ( 5.504 0.000 -1.535) 5.714 2.452 ( 7.518 0.000 -1.225) 7.617 2.614 ( -7.421 0.000 -6.243) 9.698 2.723 ( -0.217 0.000 0.315) 0.382 2.782 ( -6.871 0.000 1.238) 6.982 2.908 ( -1.100 0.000 1.216) 1.640 2.939 ( 1.411 0.000 5.635) 5.809 3.052 ( -6.785 0.000 0.340) 6.793 3.133 ( -2.470 0.000 -2.429) 3.464 3.168 ( -3.794 0.000 -4.101) 5.587 3.229 ( 6.349 0.000 -3.844) 7.422 3.325 ( -0.301 0.000 -2.944) 2.960 3.463 ( 2.404 0.000 2.599) 3.541 3.553 ( -1.897 0.000 1.784) 2.604 3.679 ( -2.607 0.000 -4.086) 4.847 3.811 ( 2.691 0.000 4.196) 4.984 3.895 ( 6.696 0.000 0.800) 6.744 4.038 ( 0.370 0.000 0.486) 0.611 4.134 ( 1.540 0.000 -1.965) 2.497 4.339 ( 0.134 0.000 0.708) 0.721 4.400 ( -2.607 0.000 1.284) 2.906 4.491 ( 0.241 0.000 4.682) 4.688 4.663 ( 2.601 0.000 -2.349) 3.505 4.748 ( 1.921 0.000 -4.321) 4.729 4.999 ( -2.407 0.000 -2.896) 3.765 5.116 ( -2.582 0.000 3.208) 4.118 5.202 ( 1.786 0.000 3.869) 4.261 5.281 ( -4.029 0.000 -0.056) 4.029 5.436 ( -4.933 0.000 5.310) 7.248 5.540 ( -0.495 0.000 -2.529) 2.577 5.626 ( 1.262 0.000 -3.493) 3.714 5.689 ( -1.474 0.000 -1.532) 2.126 5.840 ( 1.307 0.000 -0.982) 1.635 6.001 ( 0.193 0.000 0.021) 0.194 6.024 ( 3.699 0.000 0.608) 3.749 6.074 ( 4.062 0.000 -1.044) 4.194 6.196 ( -9.722 0.000 -3.177) 10.228 7.168 ( 3.993 0.000 2.010) 4.471 7.211 ( 0.945 0.000 1.730) 1.971 7.346 ( -0.434 0.000 0.647) 0.780 7.387 ( 3.364 0.000 0.140) 3.367 7.486 ( -2.273 0.000 4.675) 5.199 7.607 ( -1.128 0.000 -0.225) 1.151 7.805 ( -1.320 0.000 1.970) 2.371 8.038 ( -5.012 0.000 -2.818) 5.750 8.193 ( -1.957 0.000 2.533) 3.201 8.323 ( -3.162 0.000 -0.677) 3.234 8.703 ( -3.997 0.000 -0.035) 3.997 8.731 ( -3.065 0.000 -1.261) 3.314 9.322 ( 0.297 0.000 1.086) 1.126 9.342 ( -0.843 0.000 1.143) 1.421 9.395 ( 1.452 0.000 0.463) 1.524 9.528 ( 1.766 0.000 -2.555) 3.105 9.876 ( 3.062 0.000 -0.441) 3.094 9.962 ( 2.024 0.000 -1.909) 2.782 10.031 ( 3.586 0.000 -0.930) 3.705 10.114 ( 0.942 0.000 -3.322) 3.453 10.778 ( 5.052 0.000 1.457) 5.258 10.794 ( 4.158 0.000 1.209) 4.330 11.241 ( 3.847 0.000 0.076) 3.847 11.350 ( 1.232 0.000 -3.628) 3.832 12.013 ( 8.690 0.000 0.397) 8.699 12.041 ( 7.232 0.000 0.031) 7.232 12.114 ( 3.685 0.000 2.994) 4.748 12.254 ( 3.941 0.000 2.151) 4.490 12.314 ( -2.068 0.000 4.232) 4.710 12.573 ( -3.934 0.000 -1.243) 4.126 13.167 ( -1.924 0.000 1.022) 2.178 13.223 ( -3.424 0.000 1.530) 3.750 13.589 ( -3.824 0.000 0.574) 3.867 13.658 ( 1.398 0.000 -1.284) 1.899 13.786 ( -4.572 0.000 3.006) 5.472 13.966 ( -6.118 0.000 -1.111) 6.218 14.459 ( -0.201 0.000 3.040) 3.047 14.629 ( -4.246 0.000 0.338) 4.260 14.822 ( -0.158 0.000 -1.486) 1.495 15.143 ( -11.083 0.000 -10.332) 15.152 15.667 ( 5.649 0.000 3.332) 6.558 15.858 ( -2.096 0.000 6.033) 6.387 16.046 ( 7.665 0.000 1.368) 7.786 16.472 ( -0.049 0.000 -4.888) 4.888 16.657 ( 5.538 0.000 -5.903) 8.094 16.753 ( 2.248 0.000 -7.413) 7.746 16.996 ( 3.760 0.000 6.054) 7.127 17.188 ( 3.993 0.000 2.762) 4.855 17.339 ( 5.941 0.000 7.117) 9.270 17.693 ( -0.970 0.000 -0.317) 1.021 17.921 ( 4.210 0.000 -1.118) 4.356 18.034 ( -2.974 0.000 -3.461) 4.564 18.250 ( -8.453 0.000 3.500) 9.149 18.316 ( 0.832 0.000 0.006) 0.832 18.351 ( 3.033 0.000 0.963) 3.182 18.725 ( -11.094 0.000 -6.937) 13.084 18.955 ( 1.515 0.000 0.872) 1.748 19.017 ( -2.331 0.000 -1.428) 2.733 19.644 ( 5.556 0.000 2.547) 6.112 20.003 ( 7.182 0.000 -6.870) 9.939 20.177 ( 2.321 0.000 0.212) 2.331 20.212 ( 0.494 0.000 0.356) 0.609 20.376 ( 0.314 0.000 1.273) 1.311 20.547 ( -3.523 0.000 -3.793) 5.177 20.990 ( -1.902 0.000 5.854) 6.155 21.092 ( -1.957 0.000 1.151) 2.270 21.286 ( -1.119 0.000 1.756) 2.083 21.511 ( -8.453 0.000 -3.229) 9.049 ======================= Grid point 49 (20/45) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -0.991 0.000 1.420) 1.732 1.812 ( -5.398 0.000 2.832) 6.096 2.270 ( 15.708 0.000 -0.658) 15.722 2.413 ( 3.004 0.000 -2.110) 3.671 2.538 ( 0.811 0.000 -2.944) 3.053 2.565 ( 3.395 0.000 2.411) 4.164 2.642 ( -4.034 0.000 0.503) 4.065 2.732 ( -7.579 0.000 1.465) 7.720 2.830 ( 2.858 0.000 3.508) 4.524 2.881 ( -3.763 0.000 3.827) 5.367 2.947 ( -3.020 0.000 0.822) 3.130 3.011 ( -5.904 0.000 -1.434) 6.075 3.181 ( 1.971 0.000 -4.021) 4.478 3.233 ( -3.005 0.000 -3.720) 4.782 3.378 ( 2.229 0.000 -7.119) 7.460 3.434 ( 0.525 0.000 -6.228) 6.250 3.545 ( -4.244 0.000 -0.457) 4.269 3.581 ( -2.135 0.000 1.269) 2.484 3.922 ( 4.080 0.000 -2.781) 4.937 4.003 ( -3.519 0.000 -1.897) 3.997 4.162 ( 12.895 0.000 6.026) 14.233 4.214 ( 5.041 0.000 3.103) 5.919 4.315 ( -2.219 0.000 1.904) 2.923 4.353 ( -4.254 0.000 1.215) 4.424 4.553 ( 8.854 0.000 5.897) 10.638 4.689 ( -1.261 0.000 -0.485) 1.351 4.830 ( 6.078 0.000 -0.335) 6.087 4.970 ( -2.545 0.000 -2.354) 3.467 5.038 ( -2.851 0.000 4.012) 4.922 5.119 ( -10.359 0.000 4.508) 11.297 5.281 ( 3.733 0.000 2.844) 4.693 5.341 ( -2.443 0.000 2.543) 3.526 5.538 ( 0.453 0.000 -1.762) 1.819 5.580 ( -3.598 0.000 -2.843) 4.586 5.746 ( 5.767 0.000 -6.388) 8.606 5.849 ( -2.182 0.000 -4.655) 5.141 5.994 ( -0.272 0.000 0.302) 0.407 6.020 ( -4.458 0.000 -1.460) 4.691 6.110 ( 2.269 0.000 -0.083) 2.271 6.128 ( 0.835 0.000 -0.670) 1.071 7.221 ( 1.658 0.000 1.633) 2.327 7.239 ( 0.257 0.000 1.349) 1.373 7.356 ( 2.128 0.000 3.192) 3.836 7.417 ( -3.151 0.000 5.004) 5.913 7.483 ( 4.172 0.000 -0.671) 4.226 7.560 ( -3.155 0.000 -0.405) 3.181 7.817 ( 3.009 0.000 0.001) 3.009 7.920 ( -6.192 0.000 -1.948) 6.492 8.189 ( 1.673 0.000 1.776) 2.440 8.249 ( -3.732 0.000 0.226) 3.739 8.655 ( -0.531 0.000 -0.518) 0.742 8.675 ( -2.160 0.000 -1.110) 2.428 9.319 ( -0.049 0.000 1.939) 1.940 9.326 ( -0.652 0.000 2.149) 2.246 9.457 ( 3.789 0.000 -0.511) 3.823 9.523 ( -2.106 0.000 -1.853) 2.805 9.939 ( 2.812 0.000 -1.522) 3.197 9.976 ( -0.633 0.000 -2.227) 2.315 10.091 ( 2.145 0.000 -1.866) 2.843 10.118 ( -0.570 0.000 -2.695) 2.755 10.845 ( 1.637 0.000 1.529) 2.239 10.849 ( 1.228 0.000 1.566) 1.990 11.307 ( 2.680 0.000 -0.445) 2.717 11.349 ( -1.243 0.000 -1.730) 2.130 12.127 ( 3.073 0.000 2.950) 4.260 12.152 ( 0.777 0.000 1.691) 1.861 12.204 ( 5.974 0.000 -0.673) 6.012 12.282 ( -1.771 0.000 0.440) 1.825 12.350 ( 5.537 0.000 1.329) 5.694 12.472 ( -5.842 0.000 -0.705) 5.884 13.141 ( -0.315 0.000 2.223) 2.246 13.161 ( -2.235 0.000 2.421) 3.295 13.583 ( 2.776 0.000 1.913) 3.371 13.665 ( -3.779 0.000 1.261) 3.984 13.730 ( 2.724 0.000 0.182) 2.731 13.835 ( -6.339 0.000 -0.786) 6.388 14.493 ( 2.789 0.000 1.280) 3.069 14.555 ( -3.172 0.000 0.795) 3.270 14.844 ( 2.729 0.000 -4.614) 5.361 14.948 ( -7.522 0.000 -8.125) 11.072 15.760 ( 3.422 0.000 4.779) 5.878 15.814 ( -2.184 0.000 6.230) 6.602 16.221 ( 8.995 0.000 -1.542) 9.126 16.393 ( -7.094 0.000 -4.436) 8.367 16.732 ( 2.927 0.000 -4.848) 5.663 16.774 ( -0.665 0.000 -5.674) 5.713 17.126 ( 7.205 0.000 5.713) 9.196 17.225 ( -1.501 0.000 3.848) 4.130 17.474 ( 7.213 0.000 3.827) 8.166 17.618 ( -6.121 0.000 0.916) 6.189 17.978 ( 0.667 0.000 -1.489) 1.632 17.990 ( -1.084 0.000 -1.871) 2.162 18.176 ( 3.280 0.000 -0.028) 3.280 18.296 ( -4.356 0.000 -2.463) 5.005 18.413 ( 2.783 0.000 1.878) 3.357 18.503 ( -7.882 0.000 -1.516) 8.026 18.981 ( 0.932 0.000 0.826) 1.245 18.994 ( -0.520 0.000 0.649) 0.831 19.779 ( 7.549 0.000 -2.376) 7.914 19.944 ( -7.983 0.000 -6.131) 10.066 20.275 ( 6.064 0.000 0.567) 6.090 20.316 ( 5.315 0.000 0.981) 5.405 20.362 ( -1.385 0.000 1.068) 1.749 20.449 ( -5.786 0.000 -0.247) 5.792 20.996 ( 2.041 0.000 3.518) 4.067 21.047 ( -2.451 0.000 1.798) 3.040 21.287 ( 1.533 0.000 -0.524) 1.620 21.361 ( -5.774 0.000 -2.114) 6.149 ======================= Grid point 54 (21/45) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.000 20.989 18.807) 28.182 0.912 ( 0.000 22.612 20.384) 30.444 1.508 ( 0.000 34.315 32.817) 47.482 2.037 ( 0.000 3.315 -11.069) 11.555 2.116 ( 0.000 -6.431 10.590) 12.389 2.300 ( 0.000 0.830 -14.220) 14.244 2.422 ( 0.000 -10.247 1.356) 10.336 2.670 ( 0.000 -3.726 -1.343) 3.961 2.928 ( 0.000 -5.851 4.206) 7.206 3.050 ( 0.000 -4.096 -6.521) 7.700 3.209 ( 0.000 1.691 5.165) 5.435 3.227 ( 0.000 -3.868 2.987) 4.887 3.293 ( 0.000 1.914 -2.216) 2.928 3.426 ( 0.000 -3.068 2.665) 4.064 3.486 ( 0.000 4.382 4.188) 6.062 3.605 ( 0.000 -1.975 4.685) 5.084 3.693 ( 0.000 1.989 -6.066) 6.384 3.783 ( 0.000 5.820 -3.727) 6.911 3.880 ( 0.000 -10.243 1.034) 10.295 3.957 ( 0.000 7.283 -0.420) 7.295 4.115 ( 0.000 -6.217 -3.410) 7.090 4.228 ( 0.000 -1.704 -11.899) 12.020 4.327 ( 0.000 0.964 0.688) 1.184 4.349 ( 0.000 -3.895 0.452) 3.922 4.531 ( 0.000 0.637 -10.317) 10.337 4.594 ( 0.000 5.313 -5.982) 8.001 4.917 ( 0.000 -1.395 -0.461) 1.469 5.007 ( 0.000 -4.737 -9.359) 10.490 5.111 ( 0.000 -1.197 3.027) 3.255 5.261 ( 0.000 1.868 -3.179) 3.688 5.340 ( 0.000 -0.203 3.489) 3.495 5.511 ( 0.000 -1.441 5.122) 5.321 5.577 ( 0.000 5.597 -0.061) 5.597 5.582 ( 0.000 1.140 -0.150) 1.150 5.676 ( 0.000 4.321 -3.994) 5.884 5.760 ( 0.000 0.808 -5.352) 5.413 5.807 ( 0.000 5.689 4.019) 6.965 5.938 ( 0.000 6.720 -3.137) 7.416 6.259 ( 0.000 -3.461 5.208) 6.253 6.314 ( 0.000 -2.847 2.571) 3.836 7.159 ( 0.000 -1.148 2.750) 2.980 7.193 ( 0.000 0.269 0.627) 0.682 7.367 ( 0.000 -2.714 4.562) 5.308 7.509 ( 0.000 -5.041 -1.153) 5.171 7.563 ( 0.000 -2.631 1.214) 2.897 7.635 ( 0.000 -0.578 -0.550) 0.798 7.786 ( 0.000 -3.651 5.128) 6.295 7.892 ( 0.000 -1.658 0.334) 1.692 8.308 ( 0.000 -2.035 2.108) 2.930 8.560 ( 0.000 5.803 -3.818) 6.946 8.758 ( 0.000 -7.410 1.305) 7.524 8.857 ( 0.000 -3.799 -0.971) 3.921 9.308 ( 0.000 1.380 0.483) 1.462 9.378 ( 0.000 3.124 -1.005) 3.282 9.455 ( 0.000 -1.383 0.112) 1.387 9.535 ( 0.000 -1.537 -0.411) 1.591 9.628 ( 0.000 2.368 2.017) 3.110 9.784 ( 0.000 2.953 -1.403) 3.270 9.923 ( 0.000 -0.782 -1.882) 2.038 9.960 ( 0.000 -3.662 -2.720) 4.562 10.530 ( 0.000 9.867 -5.317) 11.208 10.542 ( 0.000 5.527 -0.847) 5.591 10.874 ( 0.000 -2.529 2.191) 3.346 11.064 ( 0.000 -7.442 -0.130) 7.443 11.748 ( 0.000 3.102 -1.354) 3.385 11.779 ( 0.000 3.047 -0.917) 3.182 11.858 ( 0.000 0.285 2.657) 2.672 12.072 ( 0.000 -4.171 -0.171) 4.174 12.413 ( 0.000 -5.263 13.300) 14.303 12.644 ( 0.000 -15.226 10.885) 18.717 13.058 ( 0.000 6.496 -1.012) 6.575 13.472 ( 0.000 0.190 -8.060) 8.062 13.818 ( 0.000 -1.770 4.641) 4.968 13.944 ( 0.000 -1.113 6.619) 6.712 14.278 ( 0.000 1.367 -0.827) 1.598 14.286 ( 0.000 2.405 -2.199) 3.259 14.504 ( 0.000 8.212 -3.689) 9.003 14.741 ( 0.000 1.847 -5.433) 5.738 15.203 ( 0.000 1.016 -0.428) 1.102 15.279 ( 0.000 -2.055 -2.797) 3.471 15.626 ( 0.000 -3.176 0.089) 3.177 15.863 ( 0.000 0.962 -5.229) 5.317 15.927 ( 0.000 -13.357 10.085) 16.736 16.082 ( 0.000 -5.843 0.799) 5.898 16.346 ( 0.000 4.919 2.129) 5.360 16.461 ( 0.000 1.307 -1.166) 1.752 16.979 ( 0.000 -3.181 -0.185) 3.187 16.984 ( 0.000 -3.517 0.821) 3.611 17.211 ( 0.000 3.241 7.321) 8.006 17.534 ( 0.000 0.409 -3.980) 4.001 17.711 ( 0.000 -0.762 2.272) 2.397 17.980 ( 0.000 0.983 -6.306) 6.382 18.292 ( 0.000 6.863 1.766) 7.087 18.532 ( 0.000 3.997 -4.729) 6.192 18.575 ( 0.000 0.108 0.554) 0.564 18.645 ( 0.000 -0.675 -0.234) 0.714 18.967 ( 0.000 3.698 0.531) 3.736 19.172 ( 0.000 12.995 -10.933) 16.983 19.433 ( 0.000 -3.160 0.836) 3.269 19.596 ( 0.000 -1.859 -1.493) 2.384 19.922 ( 0.000 8.080 5.722) 9.901 20.265 ( 0.000 -0.714 0.071) 0.717 20.493 ( 0.000 3.516 -7.875) 8.624 20.583 ( 0.000 0.994 -7.164) 7.233 21.092 ( 0.000 -0.785 2.064) 2.208 21.171 ( 0.000 -4.210 3.320) 5.362 21.667 ( 0.000 -7.141 6.709) 9.798 21.773 ( 0.000 -4.105 0.589) 4.147 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.11 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 13.359 16.059 15.669) 26.112 1.068 ( 15.245 15.058 18.599) 28.374 1.843 ( 25.559 23.326 20.806) 40.377 2.068 ( 2.742 -3.822 -0.491) 4.729 2.196 ( 7.341 1.651 -0.290) 7.530 2.323 ( 1.784 2.720 -12.012) 12.445 2.460 ( 3.274 -12.669 1.601) 13.183 2.697 ( 3.418 -3.652 -1.767) 5.305 2.917 ( -1.713 -4.894 1.979) 5.550 3.050 ( -0.352 -1.983 -3.591) 4.117 3.130 ( -5.884 -2.271 4.515) 7.757 3.219 ( -0.458 -0.286 0.259) 0.599 3.296 ( 0.149 3.349 -0.295) 3.365 3.384 ( -3.082 -2.961 1.487) 4.525 3.452 ( -4.286 2.559 0.618) 5.030 3.577 ( -1.279 -0.340 6.687) 6.817 3.670 ( -2.492 2.543 -4.479) 5.722 3.766 ( -1.826 4.601 -1.948) 5.319 3.843 ( -1.980 -5.763 -3.523) 7.039 3.938 ( -2.113 4.471 2.290) 5.450 4.062 ( -5.790 -5.851 -4.433) 9.349 4.214 ( -0.543 -0.643 -6.546) 6.600 4.335 ( 1.525 -3.953 1.674) 4.555 4.397 ( 2.582 -0.476 -4.374) 5.101 4.537 ( -0.998 4.716 -6.336) 7.961 4.555 ( -1.740 2.634 -4.483) 5.483 4.885 ( -2.985 -0.449 -3.578) 4.681 5.025 ( 1.891 -2.268 -5.833) 6.538 5.122 ( 1.198 -1.771 0.869) 2.308 5.271 ( 0.684 0.878 0.251) 1.141 5.401 ( 3.192 -1.677 2.308) 4.281 5.452 ( -3.337 3.145 2.686) 5.314 5.515 ( -1.418 -0.142 2.499) 2.877 5.624 ( 2.419 1.928 0.244) 3.103 5.735 ( -0.685 3.231 -0.162) 3.307 5.787 ( 4.103 1.031 -4.510) 6.184 5.810 ( 0.248 2.505 -0.517) 2.569 5.945 ( 0.942 4.586 -1.396) 4.886 6.160 ( -5.757 -1.805 7.066) 9.291 6.385 ( 1.280 -5.871 -2.437) 6.484 7.098 ( -2.581 0.130 3.623) 4.450 7.225 ( 0.449 -1.187 -0.269) 1.297 7.377 ( -0.409 -1.364 3.387) 3.674 7.430 ( -5.564 -3.140 2.506) 6.862 7.515 ( -1.404 1.184 0.351) 1.870 7.608 ( -0.349 1.110 -0.514) 1.272 7.815 ( 1.619 -2.710 3.556) 4.755 7.986 ( 5.603 -4.580 -0.866) 7.288 8.287 ( -1.748 -1.177 2.061) 2.948 8.503 ( -4.723 4.215 -2.714) 6.887 8.712 ( -3.524 -7.213 2.224) 8.330 8.827 ( -2.579 -5.505 -0.239) 6.084 9.289 ( -0.062 0.849 1.288) 1.543 9.406 ( 1.065 3.153 -1.814) 3.791 9.437 ( -1.212 -0.795 -0.663) 1.594 9.503 ( -1.029 1.262 -0.750) 1.793 9.705 ( 5.300 0.782 0.878) 5.429 9.832 ( 3.512 1.636 -1.267) 4.076 9.935 ( 1.189 0.130 -1.603) 2.000 9.997 ( 2.686 -3.424 -3.286) 5.453 10.578 ( 5.523 8.929 -1.232) 10.571 10.608 ( 5.754 5.496 -0.496) 7.972 10.992 ( 7.524 -2.218 -0.910) 7.897 11.136 ( 6.017 -6.794 -2.718) 9.474 11.767 ( 2.522 2.997 0.003) 3.917 11.823 ( 3.957 3.072 -1.512) 5.233 11.918 ( 4.705 -0.426 2.175) 5.201 12.093 ( 1.907 -4.221 -0.105) 4.633 12.403 ( -1.031 -3.193 13.080) 13.504 12.639 ( -0.288 -9.777 6.846) 11.939 13.048 ( -0.782 1.040 -0.720) 1.487 13.443 ( -3.524 -1.185 -8.484) 9.263 13.766 ( -5.109 -0.077 5.482) 7.494 13.903 ( -4.698 -1.129 7.136) 8.618 14.003 ( -10.355 10.634 -2.032) 14.981 14.220 ( -6.292 0.623 -1.972) 6.623 14.597 ( -0.124 0.437 1.419) 1.490 14.747 ( 0.783 1.913 -4.881) 5.301 15.053 ( -9.918 3.126 2.660) 10.734 15.365 ( 4.880 -2.655 -3.101) 6.363 15.545 ( -4.627 -1.218 0.176) 4.788 15.823 ( -1.425 1.328 -2.625) 3.268 15.933 ( 0.062 -6.917 4.737) 8.383 16.175 ( 6.944 -6.454 -0.294) 9.484 16.472 ( 3.898 4.261 0.194) 5.779 16.545 ( 8.809 -2.580 -5.247) 10.573 16.964 ( 0.618 -4.049 2.417) 4.756 17.067 ( 4.091 -2.419 -1.818) 5.089 17.219 ( 1.321 4.794 5.915) 7.727 17.581 ( 4.104 -0.424 -4.007) 5.752 17.746 ( 2.557 -0.525 2.747) 3.789 17.979 ( 1.172 -0.820 -4.160) 4.399 18.271 ( -1.320 5.786 1.493) 6.120 18.404 ( -5.174 3.593 -1.355) 6.443 18.586 ( -2.438 -3.227 1.482) 4.307 18.714 ( 1.067 -6.648 -2.267) 7.104 18.994 ( 1.889 4.933 0.681) 5.327 19.211 ( 2.420 7.308 -8.257) 11.289 19.471 ( 2.524 -2.422 0.383) 3.519 19.637 ( 4.465 -0.826 -4.436) 6.348 19.959 ( 3.714 6.567 5.159) 9.140 20.298 ( 2.610 -0.810 0.628) 2.804 20.465 ( -3.226 2.998 -6.159) 7.572 20.575 ( -0.103 0.494 -8.441) 8.456 21.091 ( -0.318 -0.996 1.857) 2.131 21.140 ( -2.775 -4.076 4.561) 6.717 21.514 ( -8.677 1.292 8.131) 11.961 21.774 ( -3.285 -5.559 -2.034) 6.770 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.22 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 21.625 4.584 8.551) 23.702 1.446 ( 19.912 10.052 11.442) 25.069 2.133 ( 3.863 -6.206 2.610) 7.762 2.217 ( 1.429 4.553 -3.612) 5.985 2.257 ( 3.091 -2.360 -0.551) 3.928 2.525 ( 6.450 -12.038 0.496) 13.666 2.593 ( 19.866 7.486 4.062) 21.615 2.752 ( -2.216 -3.312 -1.680) 4.324 2.880 ( -0.934 -0.514 -2.478) 2.698 2.986 ( -2.018 0.142 1.429) 2.477 3.083 ( -0.975 -2.701 1.834) 3.407 3.215 ( -0.477 -0.111 -4.723) 4.748 3.268 ( -1.865 4.821 0.600) 5.204 3.290 ( -6.986 1.332 1.031) 7.186 3.359 ( -1.717 1.433 -3.894) 4.491 3.539 ( -3.407 4.524 5.019) 7.567 3.636 ( 0.085 -0.267 -0.560) 0.626 3.701 ( -5.398 0.713 -0.460) 5.464 3.784 ( -3.236 -1.182 -2.404) 4.201 3.897 ( -2.013 0.428 1.448) 2.516 3.964 ( -0.466 -2.401 -2.248) 3.322 4.202 ( -0.751 0.179 -3.885) 3.961 4.371 ( 1.260 -5.496 0.037) 5.638 4.411 ( -0.364 3.239 -0.235) 3.268 4.493 ( -2.194 3.541 -2.309) 4.763 4.564 ( 1.263 0.396 -0.620) 1.462 4.825 ( -2.143 2.452 -5.352) 6.265 5.037 ( -0.706 -2.310 -4.238) 4.878 5.171 ( 3.049 2.421 0.978) 4.014 5.286 ( 0.893 1.445 1.495) 2.263 5.352 ( -5.371 4.253 3.487) 7.687 5.468 ( 1.092 -0.470 2.207) 2.507 5.507 ( 1.081 -1.780 1.219) 2.413 5.661 ( -1.170 1.204 -1.226) 2.079 5.716 ( 0.352 4.427 -0.592) 4.480 5.811 ( 0.099 -0.693 0.588) 0.914 5.860 ( 3.413 -3.023 -2.429) 5.166 5.974 ( 1.098 -1.154 0.365) 1.634 6.056 ( -3.231 -0.657 2.068) 3.892 6.320 ( -6.882 -5.721 -3.162) 9.491 7.091 ( 2.062 0.268 3.591) 4.149 7.224 ( -0.092 -0.239 0.005) 0.256 7.333 ( -0.575 -0.257 1.569) 1.691 7.381 ( -0.982 -0.325 0.676) 1.235 7.512 ( -0.080 0.940 2.883) 3.034 7.629 ( 1.602 2.203 -0.157) 2.728 7.824 ( -1.017 -1.503 2.375) 2.989 8.039 ( -0.829 -5.582 -1.873) 5.946 8.250 ( -1.764 0.362 2.057) 2.734 8.404 ( -4.308 1.857 -1.177) 4.837 8.648 ( -2.479 -8.492 1.258) 8.935 8.749 ( -4.777 -5.526 -0.568) 7.326 9.306 ( 1.421 0.921 1.312) 2.142 9.407 ( 0.197 2.066 -0.620) 2.166 9.423 ( -0.703 1.957 -0.451) 2.128 9.524 ( 2.426 3.240 -1.980) 4.506 9.805 ( 3.998 0.354 -0.249) 4.021 9.903 ( 3.260 0.104 -1.264) 3.498 9.973 ( 2.593 0.581 -0.776) 2.769 10.052 ( 2.470 -2.866 -3.275) 5.004 10.721 ( 7.102 6.806 0.472) 9.848 10.741 ( 6.369 5.542 0.330) 8.449 11.126 ( 5.598 -1.755 -0.046) 5.867 11.253 ( 4.651 -4.110 -4.170) 7.477 11.865 ( 6.973 2.642 0.412) 7.468 11.926 ( 5.829 2.313 -1.174) 6.380 12.024 ( 5.446 -0.280 2.610) 6.046 12.145 ( 3.135 -3.538 0.644) 4.770 12.373 ( -1.681 0.541 10.447) 10.595 12.636 ( -0.276 -1.814 1.610) 2.442 13.034 ( -0.451 -6.523 0.300) 6.545 13.304 ( -9.282 -4.520 -4.905) 11.430 13.680 ( -1.861 2.471 2.952) 4.275 13.787 ( -5.502 3.782 0.818) 6.727 13.889 ( -3.863 3.104 1.812) 5.276 14.089 ( -5.996 -0.062 -2.048) 6.336 14.535 ( -4.100 1.905 4.099) 6.102 14.727 ( -3.266 -0.136 -0.464) 3.301 14.885 ( -5.435 3.587 0.413) 6.525 15.317 ( -9.547 -5.595 -10.260) 15.090 15.556 ( 5.743 2.148 3.854) 7.242 15.831 ( 1.249 -3.806 2.991) 4.999 15.957 ( 2.758 1.943 2.243) 4.051 16.323 ( 6.833 -6.076 -2.845) 9.577 16.571 ( 5.881 2.480 -2.378) 6.811 16.696 ( 6.449 2.353 -5.212) 8.619 16.977 ( 0.471 -3.035 1.497) 3.416 17.102 ( 0.240 0.488 0.358) 0.651 17.289 ( 5.109 4.860 5.284) 8.812 17.667 ( 3.468 -1.084 -1.931) 4.115 17.802 ( 2.825 -1.701 2.125) 3.923 18.012 ( 0.930 -4.910 -2.888) 5.772 18.269 ( 1.621 3.428 0.883) 3.893 18.330 ( -2.452 0.532 -0.504) 2.560 18.474 ( -7.771 -1.124 1.824) 8.061 18.676 ( -4.199 -9.898 -2.794) 11.109 19.019 ( 0.750 5.359 0.899) 5.485 19.229 ( -1.564 7.290 -7.425) 10.523 19.513 ( 2.497 -3.029 5.505) 6.761 19.772 ( 7.918 -1.917 -4.913) 9.513 20.066 ( 6.138 2.650 2.521) 7.145 20.331 ( -1.507 -0.955 0.048) 1.784 20.390 ( -1.602 3.983 -3.121) 5.308 20.571 ( -0.802 -1.153 -7.192) 7.328 21.048 ( -3.430 -1.129 5.365) 6.467 21.103 ( -0.617 -1.764 2.177) 2.868 21.381 ( -4.687 3.613 4.061) 7.177 21.651 ( -7.746 -3.578 -3.061) 9.065 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 12.981 4.394 2.728) 13.973 1.845 ( 17.661 1.629 5.152) 18.469 2.039 ( -7.786 0.156 2.913) 8.314 2.264 ( 5.697 -4.155 1.940) 7.313 2.384 ( 5.815 -2.624 -0.048) 6.379 2.588 ( 0.948 -7.688 -1.791) 7.950 2.658 ( -4.263 1.412 -5.353) 6.987 2.749 ( -2.852 -3.556 -0.312) 4.569 2.909 ( -3.701 0.627 2.525) 4.524 2.957 ( 1.322 0.852 0.962) 1.844 3.056 ( -3.575 -0.899 -0.447) 3.714 3.144 ( -5.136 -0.997 -1.771) 5.524 3.166 ( -2.261 0.505 -4.401) 4.974 3.314 ( -3.906 -0.981 -3.371) 5.252 3.346 ( 2.264 9.173 -3.637) 10.124 3.491 ( -5.099 0.227 -2.509) 5.687 3.547 ( 3.444 3.567 6.523) 8.193 3.683 ( -0.970 -1.177 -1.527) 2.158 3.813 ( 7.787 0.095 0.931) 7.843 3.919 ( 4.787 2.996 2.762) 6.286 3.989 ( 1.779 -2.272 0.496) 2.927 4.194 ( 0.255 0.645 -1.528) 1.678 4.361 ( -2.543 1.445 0.673) 3.001 4.405 ( -0.404 0.562 0.430) 0.814 4.473 ( 2.099 -0.194 4.417) 4.894 4.594 ( 1.088 -0.241 -1.068) 1.544 4.800 ( -0.770 1.870 -2.166) 2.963 5.017 ( -1.175 0.307 -5.032) 5.177 5.184 ( -3.788 0.243 3.500) 5.163 5.260 ( -0.438 4.346 3.752) 5.758 5.325 ( 2.073 7.373 0.419) 7.670 5.444 ( -4.451 1.406 3.363) 5.753 5.511 ( -0.640 -1.670 -2.201) 2.836 5.615 ( -1.692 -0.779 -1.555) 2.427 5.716 ( -0.602 2.054 -1.712) 2.741 5.818 ( 1.008 -2.062 -0.192) 2.303 5.942 ( 3.833 -5.004 -0.640) 6.335 5.972 ( 0.090 -3.425 0.754) 3.508 6.055 ( 1.338 -2.297 -1.285) 2.952 6.154 ( -8.045 -3.684 -3.869) 9.657 7.164 ( 4.229 0.512 3.128) 5.285 7.244 ( 2.417 1.193 1.912) 3.305 7.346 ( -0.023 0.501 -0.105) 0.512 7.390 ( 2.718 -0.197 0.022) 2.725 7.490 ( -1.999 1.218 4.139) 4.755 7.635 ( -1.690 2.591 -0.477) 3.130 7.788 ( -1.514 -1.814 1.665) 2.891 7.973 ( -4.635 -4.929 -1.868) 7.019 8.219 ( -1.027 1.501 1.790) 2.552 8.329 ( -3.389 0.904 -0.468) 3.539 8.608 ( -1.617 -7.482 -0.050) 7.655 8.657 ( -3.638 -5.218 -0.735) 6.404 9.338 ( 1.488 1.750 1.733) 2.878 9.403 ( -0.683 4.452 0.106) 4.505 9.432 ( 1.846 2.608 0.601) 3.252 9.570 ( 1.429 3.035 -2.538) 4.207 9.868 ( 2.582 -0.314 -0.683) 2.689 9.954 ( 1.506 -0.786 -1.777) 2.458 10.036 ( 3.173 -0.101 -0.977) 3.322 10.094 ( 1.511 -2.084 -3.119) 4.044 10.838 ( 4.090 4.998 1.003) 6.536 10.848 ( 3.913 5.362 1.090) 6.727 11.219 ( 3.522 -2.057 0.066) 4.079 11.315 ( 1.385 -3.219 -3.037) 4.637 12.027 ( 7.728 1.009 0.246) 7.797 12.047 ( 5.511 1.163 1.284) 5.777 12.134 ( 5.081 0.846 0.910) 5.231 12.221 ( 4.206 -2.565 0.751) 4.983 12.348 ( -0.364 3.373 6.429) 7.269 12.610 ( -2.739 3.023 -0.943) 4.186 13.025 ( -0.659 -10.212 1.271) 10.312 13.125 ( -6.865 -7.669 -0.249) 10.296 13.664 ( -0.966 3.695 0.572) 3.862 13.704 ( -1.253 4.088 0.208) 4.281 13.814 ( -3.639 2.404 2.114) 4.847 13.970 ( -5.843 0.091 -1.162) 5.958 14.481 ( -0.592 1.978 3.171) 3.784 14.639 ( -4.389 0.261 0.737) 4.458 14.821 ( -1.531 0.537 -2.010) 2.583 15.099 ( -10.530 -3.864 -9.451) 14.667 15.680 ( 5.663 1.225 3.779) 6.917 15.845 ( 0.023 -1.759 6.473) 6.707 16.049 ( 6.017 1.460 -0.209) 6.196 16.412 ( 0.786 -5.182 -4.837) 7.132 16.687 ( 5.092 1.756 -3.565) 6.460 16.809 ( 3.547 5.619 -7.091) 9.718 17.001 ( 2.959 -1.249 4.177) 5.269 17.128 ( 2.333 -2.845 2.895) 4.682 17.411 ( 6.714 5.583 3.980) 9.596 17.701 ( -0.355 0.001 -1.089) 1.145 17.852 ( 2.172 -4.706 1.864) 5.508 18.027 ( 1.143 -2.083 -2.346) 3.339 18.267 ( -5.089 -0.252 1.458) 5.300 18.309 ( -2.669 0.184 0.323) 2.695 18.337 ( 0.430 -0.014 0.249) 0.497 18.548 ( -7.905 -9.669 -3.468) 12.962 19.040 ( 1.385 5.437 1.012) 5.701 19.170 ( -3.088 10.324 -2.872) 11.152 19.585 ( 4.464 -4.847 2.863) 7.184 19.902 ( 2.473 -7.454 -4.946) 9.281 20.187 ( 5.408 0.876 1.057) 5.579 20.271 ( -0.917 2.713 -1.429) 3.201 20.401 ( 0.816 2.482 0.438) 2.649 20.534 ( -2.826 -1.047 -3.338) 4.497 21.000 ( -0.813 0.975 5.026) 5.184 21.088 ( -1.053 -0.447 1.463) 1.857 21.306 ( -2.618 1.781 0.985) 3.316 21.486 ( -7.876 -2.197 -2.918) 8.681 ======================= Grid point 58 (25/45) ======================= q-point: ( 0.44 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -1.539 3.209 2.358) 4.269 1.856 ( -4.088 3.953 2.163) 6.084 2.236 ( 13.652 -3.246 0.114) 14.033 2.369 ( 2.417 -4.094 0.474) 4.777 2.505 ( 5.236 -1.672 1.821) 5.790 2.556 ( 0.526 1.801 -4.159) 4.563 2.657 ( -2.324 -1.125 -2.098) 3.327 2.722 ( -2.151 -1.636 -0.304) 2.719 2.799 ( 1.166 -0.736 2.757) 3.083 2.923 ( -5.582 1.872 1.078) 5.986 2.960 ( -2.953 1.575 2.572) 4.221 3.018 ( -4.396 -1.423 0.212) 4.626 3.134 ( -1.750 -1.833 -3.720) 4.502 3.165 ( -6.558 -2.123 -1.645) 7.086 3.429 ( 5.697 3.399 -4.962) 8.284 3.494 ( 2.035 3.414 -3.308) 5.171 3.578 ( -0.943 1.890 -0.923) 2.305 3.630 ( -3.521 3.892 -1.345) 5.418 3.915 ( 2.936 -1.712 -1.430) 3.688 3.972 ( -1.516 -3.286 -0.827) 3.712 4.153 ( 8.638 -0.364 5.854) 10.441 4.215 ( 1.173 -1.252 3.825) 4.192 4.324 ( 0.926 3.044 -0.786) 3.277 4.398 ( -2.998 3.822 -1.250) 5.016 4.552 ( 6.207 -0.367 5.316) 8.180 4.615 ( 0.893 -3.981 0.726) 4.144 4.808 ( 2.874 -0.945 0.442) 3.057 4.946 ( -7.151 -1.266 -0.472) 7.278 5.128 ( 0.117 5.312 1.818) 5.615 5.197 ( -6.307 4.654 3.586) 8.619 5.356 ( 2.592 5.373 1.228) 6.090 5.397 ( -0.514 5.899 2.828) 6.562 5.507 ( 0.697 -2.139 -2.045) 3.041 5.556 ( -3.591 -1.504 -1.925) 4.343 5.752 ( 3.915 0.300 -4.812) 6.211 5.824 ( -1.624 -2.047 -3.216) 4.144 5.966 ( 0.168 -2.386 -0.327) 2.414 5.988 ( -2.016 -3.415 -1.602) 4.277 6.047 ( 1.142 -4.677 -0.460) 4.836 6.076 ( -0.743 -4.750 -0.955) 4.902 7.242 ( 3.216 1.919 2.410) 4.453 7.283 ( -0.273 2.777 1.338) 3.094 7.359 ( 2.420 0.202 2.500) 3.485 7.427 ( -3.314 0.029 3.646) 4.927 7.472 ( 4.199 0.680 0.317) 4.265 7.566 ( -4.366 1.138 -0.448) 4.534 7.796 ( 2.457 -2.238 -0.162) 3.327 7.875 ( -4.700 -3.914 -1.380) 6.270 8.218 ( 1.088 2.315 1.259) 2.851 8.262 ( -2.966 1.637 0.295) 3.400 8.587 ( -0.173 -5.779 -0.613) 5.814 8.604 ( -1.753 -5.407 -0.890) 5.753 9.362 ( 0.966 3.488 2.189) 4.230 9.383 ( -1.114 4.664 1.552) 5.040 9.495 ( 3.804 2.924 -0.367) 4.812 9.562 ( -2.223 2.962 -1.730) 4.087 9.922 ( 2.556 -1.327 -1.332) 3.173 9.960 ( -0.921 -1.475 -1.862) 2.547 10.089 ( 1.860 -0.453 -2.040) 2.798 10.109 ( -0.076 -1.137 -2.807) 3.030 10.893 ( 1.436 4.411 1.260) 4.807 10.898 ( 0.993 4.642 1.347) 4.934 11.278 ( 2.337 -2.736 -0.372) 3.618 11.315 ( -1.160 -3.138 -1.450) 3.646 12.129 ( 2.554 0.451 2.504) 3.605 12.139 ( 2.142 0.006 1.679) 2.722 12.224 ( 3.973 0.405 -0.346) 4.009 12.278 ( -0.282 -1.223 -0.481) 1.345 12.392 ( 5.346 4.570 2.592) 7.495 12.517 ( -5.932 4.269 -0.750) 7.347 13.012 ( 0.044 -10.634 1.850) 10.793 13.038 ( -2.353 -8.913 1.488) 9.338 13.659 ( 1.419 4.946 1.587) 5.385 13.707 ( -1.635 2.660 1.591) 3.505 13.765 ( 1.375 3.090 0.108) 3.384 13.851 ( -5.543 1.141 -0.623) 5.693 14.505 ( 2.410 1.099 1.422) 3.006 14.563 ( -3.155 0.577 0.914) 3.335 14.821 ( 1.969 -1.740 -4.245) 4.993 14.914 ( -7.111 -2.921 -7.231) 10.554 15.776 ( 3.610 1.412 4.820) 6.185 15.829 ( -1.639 1.091 6.088) 6.398 16.195 ( 7.912 -1.889 -1.850) 8.343 16.348 ( -6.229 -4.001 -3.935) 8.384 16.776 ( 3.468 3.594 -3.501) 6.100 16.825 ( -1.245 4.944 -5.701) 7.648 17.100 ( 5.102 -2.385 4.117) 6.976 17.159 ( -0.288 -4.309 2.920) 5.213 17.550 ( 6.374 5.418 1.992) 8.599 17.656 ( -3.801 2.545 0.106) 4.576 17.916 ( 4.507 -4.034 0.562) 6.075 18.020 ( -3.916 -0.504 -2.039) 4.444 18.178 ( 0.702 0.575 0.953) 1.316 18.255 ( -3.925 -2.997 -0.975) 5.034 18.366 ( 0.916 -3.165 0.413) 3.321 18.404 ( -4.323 -5.587 -1.010) 7.137 19.075 ( 1.958 7.053 0.929) 7.379 19.117 ( -2.190 9.489 0.071) 9.739 19.699 ( 6.643 -6.899 -1.593) 9.709 19.842 ( -6.558 -8.283 -4.563) 11.508 20.287 ( 3.907 0.071 1.112) 4.063 20.308 ( 2.143 0.133 0.920) 2.336 20.411 ( 0.696 3.308 -0.336) 3.397 20.462 ( -3.756 1.209 -1.206) 4.126 21.015 ( 1.974 1.647 3.381) 4.247 21.058 ( -1.858 0.907 2.026) 2.894 21.283 ( 0.703 -0.279 -0.802) 1.102 21.346 ( -5.357 -1.370 -2.098) 5.914 ======================= Grid point 63 (26/45) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 0.000 21.133 15.710) 26.332 1.428 ( 0.000 22.587 11.218) 25.220 1.771 ( 0.000 -16.257 15.941) 22.768 1.963 ( 0.000 -20.713 6.603) 21.740 2.264 ( 0.000 27.997 2.552) 28.113 2.314 ( 0.000 14.954 -6.270) 16.215 2.524 ( 0.000 2.535 -7.493) 7.910 2.566 ( 0.000 1.726 -4.738) 5.042 2.703 ( 0.000 -12.877 -4.145) 13.528 2.885 ( 0.000 -13.696 2.043) 13.848 3.158 ( 0.000 -0.803 5.139) 5.201 3.218 ( 0.000 -5.490 4.843) 7.321 3.338 ( 0.000 7.520 3.326) 8.222 3.428 ( 0.000 4.649 -2.125) 5.111 3.549 ( 0.000 -1.524 1.460) 2.110 3.583 ( 0.000 -2.925 -1.092) 3.123 3.681 ( 0.000 -2.197 0.587) 2.274 3.747 ( 0.000 -4.532 0.584) 4.569 3.832 ( 0.000 1.312 2.373) 2.712 3.957 ( 0.000 -6.296 -0.479) 6.315 4.100 ( 0.000 3.400 2.374) 4.147 4.201 ( 0.000 -6.332 4.477) 7.755 4.250 ( 0.000 5.771 -9.307) 10.951 4.332 ( 0.000 -1.159 -2.946) 3.166 4.530 ( 0.000 5.400 -15.629) 16.536 4.743 ( 0.000 -3.123 -11.278) 11.702 4.806 ( 0.000 -2.537 -9.672) 9.999 4.894 ( 0.000 -2.429 -3.506) 4.265 5.215 ( 0.000 6.376 5.444) 8.384 5.296 ( 0.000 -0.116 0.337) 0.357 5.354 ( 0.000 2.114 1.417) 2.545 5.447 ( 0.000 -4.709 2.799) 5.478 5.615 ( 0.000 1.996 -1.470) 2.479 5.645 ( 0.000 -0.168 -3.374) 3.378 5.726 ( 0.000 2.327 -0.152) 2.332 5.754 ( 0.000 0.594 -1.692) 1.793 5.915 ( 0.000 2.609 7.544) 7.982 5.987 ( 0.000 -2.358 4.831) 5.375 6.227 ( 0.000 1.685 1.422) 2.204 6.277 ( 0.000 -1.499 -0.672) 1.643 7.146 ( 0.000 0.997 2.012) 2.246 7.187 ( 0.000 -1.518 0.204) 1.532 7.368 ( 0.000 1.218 2.347) 2.644 7.406 ( 0.000 -3.086 1.489) 3.426 7.556 ( 0.000 1.602 -0.617) 1.717 7.613 ( 0.000 -2.386 -0.475) 2.433 7.735 ( 0.000 0.320 1.931) 1.957 7.806 ( 0.000 -5.199 -0.288) 5.207 8.368 ( 0.000 7.031 2.960) 7.628 8.560 ( 0.000 -9.812 1.826) 9.981 8.678 ( 0.000 4.747 -4.746) 6.712 8.772 ( 0.000 -4.072 -3.646) 5.466 9.350 ( 0.000 2.477 1.576) 2.935 9.406 ( 0.000 -2.364 1.518) 2.810 9.439 ( 0.000 2.280 -0.215) 2.290 9.491 ( 0.000 -2.362 -0.078) 2.363 9.714 ( 0.000 5.456 0.840) 5.520 9.841 ( 0.000 -4.233 -1.116) 4.378 9.855 ( 0.000 1.217 -1.880) 2.239 9.905 ( 0.000 -1.793 -2.346) 2.952 10.666 ( 0.000 5.012 -1.154) 5.143 10.696 ( 0.000 4.658 -3.573) 5.870 10.820 ( 0.000 -0.740 1.211) 1.419 10.913 ( 0.000 -6.743 -0.746) 6.784 11.796 ( 0.000 1.449 -0.526) 1.542 11.812 ( 0.000 0.024 0.026) 0.035 11.908 ( 0.000 3.723 -0.476) 3.754 11.987 ( 0.000 -3.644 -0.864) 3.745 12.356 ( 0.000 0.362 14.854) 14.859 12.429 ( 0.000 -6.310 10.060) 11.875 13.235 ( 0.000 8.674 -7.029) 11.165 13.404 ( 0.000 -6.292 -9.959) 11.780 13.820 ( 0.000 2.189 8.902) 9.167 13.888 ( 0.000 -3.455 8.666) 9.330 14.308 ( 0.000 1.215 -0.813) 1.462 14.319 ( 0.000 0.485 -1.285) 1.373 14.636 ( 0.000 5.437 -1.310) 5.592 14.734 ( 0.000 -2.882 -3.426) 4.477 15.223 ( 0.000 0.804 -3.897) 3.979 15.242 ( 0.000 -1.170 -5.210) 5.340 15.611 ( 0.000 1.809 3.014) 3.515 15.705 ( 0.000 -6.969 5.960) 9.170 15.900 ( 0.000 1.850 -3.977) 4.386 15.967 ( 0.000 -4.457 -2.606) 5.163 16.437 ( 0.000 3.083 0.872) 3.204 16.472 ( 0.000 -0.294 -0.101) 0.311 16.929 ( 0.000 -1.113 -0.156) 1.124 16.934 ( 0.000 -1.408 0.116) 1.413 17.308 ( 0.000 5.712 5.318) 7.804 17.446 ( 0.000 -6.661 1.477) 6.823 17.791 ( 0.000 6.351 -0.005) 6.351 17.922 ( 0.000 -5.168 -3.563) 6.277 18.456 ( 0.000 6.523 0.801) 6.572 18.550 ( 0.000 -2.507 0.168) 2.513 18.583 ( 0.000 1.780 -0.718) 1.919 18.619 ( 0.000 -1.572 -0.159) 1.580 19.088 ( 0.000 7.302 2.669) 7.775 19.245 ( 0.000 -5.661 4.074) 6.975 19.424 ( 0.000 4.646 -6.216) 7.760 19.535 ( 0.000 -4.538 -3.495) 5.728 20.095 ( 0.000 7.493 3.884) 8.440 20.220 ( 0.000 -3.881 1.813) 4.283 20.562 ( 0.000 2.522 -9.831) 10.149 20.593 ( 0.000 -0.348 -8.720) 8.727 21.078 ( 0.000 -0.171 2.916) 2.921 21.097 ( 0.000 -2.163 4.445) 4.944 21.611 ( 0.000 0.892 2.309) 2.475 21.674 ( 0.000 -4.406 0.527) 4.437 ======================= Grid point 64 (27/45) ======================= q-point: ( 0.11 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 6.879 19.879 14.887) 25.771 1.466 ( 6.839 21.685 10.438) 25.019 1.811 ( 3.706 -15.106 15.145) 21.709 1.991 ( 2.405 -22.153 6.035) 23.086 2.304 ( 3.088 13.850 -6.419) 15.575 2.401 ( 5.027 14.406 -5.744) 16.303 2.506 ( 1.005 -0.860 -5.937) 6.082 2.643 ( 6.129 1.631 -3.335) 7.166 2.743 ( 4.071 -6.027 -2.394) 7.657 2.919 ( 3.071 -9.986 0.796) 10.478 3.114 ( -4.112 0.811 5.145) 6.636 3.181 ( -3.259 -5.008 5.557) 8.160 3.363 ( 2.132 8.303 2.550) 8.943 3.433 ( 0.458 5.458 -4.126) 6.857 3.505 ( -4.143 1.367 0.609) 4.404 3.577 ( -0.062 -3.050 3.760) 4.842 3.673 ( -0.374 -3.335 -1.425) 3.646 3.721 ( -1.757 -1.394 -0.493) 2.296 3.830 ( -1.299 -0.734 0.600) 1.609 3.926 ( -3.402 -5.403 -2.489) 6.853 4.073 ( -2.585 4.837 2.391) 5.983 4.175 ( -1.446 -4.657 1.677) 5.157 4.239 ( -0.025 1.445 -2.875) 3.218 4.336 ( 0.162 -4.561 -1.933) 4.957 4.582 ( 3.864 7.131 -13.695) 15.917 4.739 ( -1.947 5.784 -5.642) 8.311 4.816 ( 1.813 -7.591 -10.801) 13.326 4.886 ( -0.775 -4.451 -3.363) 5.632 5.225 ( 0.783 6.816 2.943) 7.466 5.303 ( 1.103 0.590 1.485) 1.942 5.376 ( 1.785 -0.199 1.388) 2.270 5.425 ( -0.447 -4.071 1.808) 4.477 5.577 ( -2.383 4.092 1.558) 4.985 5.645 ( -0.508 -1.088 0.714) 1.397 5.752 ( 1.384 0.670 -1.824) 2.386 5.784 ( 2.168 -0.273 -1.708) 2.773 5.900 ( -1.517 3.246 5.871) 6.878 5.975 ( -1.250 -2.028 3.671) 4.377 6.174 ( -4.591 3.455 0.039) 5.746 6.268 ( -2.029 -4.664 -2.314) 5.588 7.116 ( -1.590 2.133 2.913) 3.945 7.184 ( -0.533 -3.234 0.996) 3.425 7.357 ( -1.482 0.256 0.997) 1.804 7.383 ( -1.123 -1.477 0.156) 1.862 7.555 ( 0.373 2.930 1.308) 3.230 7.617 ( 1.087 -1.412 0.971) 2.029 7.770 ( 2.484 0.428 0.500) 2.569 7.857 ( 3.534 -6.349 -0.999) 7.334 8.351 ( -1.741 6.468 2.952) 7.320 8.513 ( -4.766 -6.743 1.803) 8.452 8.626 ( -3.959 2.473 -2.775) 5.430 8.711 ( -4.607 -4.731 -1.979) 6.893 9.330 ( -0.431 2.776 1.750) 3.310 9.394 ( -0.838 -2.755 1.219) 3.127 9.468 ( 1.937 2.300 -1.827) 3.519 9.505 ( 1.319 -0.988 -1.288) 2.092 9.764 ( 4.052 4.457 0.278) 6.029 9.860 ( 1.966 -1.497 -0.998) 2.665 9.896 ( 2.898 -1.306 -1.761) 3.634 9.930 ( 2.014 -2.228 -2.180) 3.711 10.734 ( 5.597 5.316 -0.479) 7.734 10.750 ( 5.697 5.215 -1.628) 7.893 10.936 ( 8.221 -1.760 -0.965) 8.463 10.993 ( 7.243 -5.974 -1.413) 9.494 11.826 ( 3.223 2.405 0.147) 4.024 11.864 ( 4.533 -0.569 -0.651) 4.615 11.932 ( 2.312 2.630 -0.108) 3.504 12.005 ( 1.831 -3.732 -0.646) 4.206 12.377 ( 1.878 1.212 13.520) 13.703 12.458 ( 2.812 -6.172 9.248) 11.469 13.171 ( -5.883 7.887 -6.098) 11.576 13.342 ( -6.225 -7.252 -9.065) 13.172 13.789 ( -2.646 2.527 7.967) 8.767 13.855 ( -2.862 -3.010 7.606) 8.667 14.162 ( -9.674 4.461 -2.429) 10.926 14.218 ( -7.779 -1.084 -2.209) 8.159 14.652 ( -0.598 4.053 1.779) 4.466 14.735 ( -0.845 -2.825 -0.689) 3.028 15.141 ( -5.899 4.899 -3.428) 8.399 15.259 ( -1.116 -5.925 -6.591) 8.933 15.590 ( -0.309 4.710 4.762) 6.705 15.724 ( -0.426 -7.393 5.132) 9.009 15.922 ( 4.181 3.789 -4.590) 7.274 16.032 ( 5.984 -6.238 -3.348) 9.270 16.523 ( 4.301 1.604 0.143) 4.593 16.545 ( 8.215 0.150 0.102) 8.217 16.932 ( 1.251 1.211 -0.018) 1.741 16.995 ( 4.158 -3.839 -1.829) 5.948 17.342 ( 3.136 6.409 4.763) 8.579 17.488 ( 3.868 -6.807 1.337) 7.943 17.799 ( 0.579 5.192 0.101) 5.225 17.916 ( -0.568 -4.845 -2.511) 5.487 18.414 ( -3.084 5.946 0.555) 6.721 18.483 ( -5.655 2.727 -0.667) 6.314 18.519 ( -4.173 -1.877 1.104) 4.707 18.596 ( -3.280 -5.011 -0.914) 6.059 19.127 ( 2.327 6.869 2.661) 7.726 19.256 ( 1.111 -3.701 2.901) 4.832 19.464 ( 3.026 3.749 -3.774) 6.121 19.575 ( 4.143 -4.980 -4.339) 7.796 20.116 ( 1.813 7.364 3.645) 8.414 20.246 ( 2.016 -4.304 1.939) 5.133 20.533 ( -2.691 2.770 -8.026) 8.907 20.573 ( -1.652 -0.907 -8.306) 8.517 21.069 ( -0.913 -0.623 2.974) 3.172 21.077 ( -1.332 -1.536 4.300) 4.757 21.561 ( -4.034 3.191 1.911) 5.487 21.653 ( -2.747 -5.239 -0.579) 5.944 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.22 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 10.666 14.492 10.236) 20.702 1.722 ( 14.659 14.329 8.807) 22.311 1.900 ( 4.426 -14.396 10.714) 18.483 2.055 ( 3.757 -15.488 4.674) 16.609 2.346 ( 0.923 5.180 -6.855) 8.642 2.420 ( -0.031 1.142 -5.458) 5.576 2.622 ( 5.265 -0.212 -5.704) 7.765 2.727 ( 1.953 -4.832 -3.365) 6.203 2.872 ( 6.825 4.099 -0.704) 7.993 2.971 ( -1.722 -2.656 2.013) 3.751 3.040 ( 0.566 0.422 1.862) 1.991 3.117 ( -1.623 -6.227 0.954) 6.506 3.338 ( -6.650 3.971 -1.389) 7.869 3.392 ( -6.167 0.665 -4.135) 7.455 3.495 ( 4.899 9.697 2.434) 11.133 3.589 ( 1.205 -0.028 4.297) 4.462 3.625 ( -5.373 -1.169 -2.947) 6.239 3.697 ( -0.819 2.638 -1.772) 3.282 3.788 ( -1.750 -1.695 -0.768) 2.555 3.851 ( -0.953 -3.124 -4.552) 5.603 4.032 ( -0.545 6.357 4.115) 7.592 4.164 ( -0.073 -4.444 3.255) 5.509 4.258 ( 1.724 -1.380 0.775) 2.340 4.345 ( 0.858 -7.250 0.255) 7.305 4.626 ( -0.545 10.328 -5.174) 11.564 4.702 ( -0.092 7.285 -3.320) 8.006 4.829 ( -1.307 -2.319 -3.144) 4.120 4.892 ( 1.675 -10.322 -7.309) 12.758 5.240 ( 0.054 4.713 2.745) 5.455 5.317 ( -0.100 0.382 2.367) 2.400 5.412 ( 1.433 -1.100 0.726) 1.947 5.446 ( 1.376 -2.535 0.793) 2.992 5.547 ( 0.517 7.418 3.623) 8.272 5.668 ( 2.751 -1.960 0.681) 3.446 5.752 ( -1.872 -0.736 -0.719) 2.136 5.800 ( -0.751 -2.892 0.465) 3.023 5.852 ( -3.049 4.948 1.718) 6.060 5.937 ( -2.016 -2.067 1.159) 3.111 6.069 ( -4.657 2.653 -2.898) 6.093 6.179 ( -6.041 -6.593 -4.102) 9.838 7.118 ( 2.039 2.255 3.564) 4.685 7.181 ( 0.863 -3.212 2.676) 4.269 7.343 ( 0.534 0.954 -0.630) 1.261 7.366 ( -0.395 -1.053 -0.513) 1.236 7.569 ( 0.595 4.361 2.502) 5.062 7.657 ( 2.263 -1.749 1.649) 3.302 7.798 ( -0.503 1.440 -0.700) 1.679 7.900 ( 0.008 -6.568 -1.731) 6.792 8.301 ( -2.663 4.362 2.878) 5.865 8.402 ( -4.823 -3.557 2.380) 6.448 8.543 ( -3.618 0.437 -1.464) 3.927 8.620 ( -4.245 -5.535 -1.453) 7.125 9.346 ( 1.733 2.549 1.909) 3.626 9.398 ( 1.366 -1.830 1.398) 2.678 9.498 ( 1.395 3.663 -1.972) 4.388 9.553 ( 2.902 -0.896 -2.485) 3.924 9.847 ( 3.319 3.472 -0.770) 4.865 9.908 ( 2.322 -0.155 -1.401) 2.716 9.951 ( 2.543 -1.850 -0.963) 3.289 9.977 ( 2.596 -3.230 -2.192) 4.688 10.862 ( 6.242 5.777 0.490) 8.519 10.889 ( 6.592 5.186 -0.439) 8.399 11.081 ( 5.504 -1.267 -0.630) 5.683 11.144 ( 5.865 -5.520 -2.601) 8.464 11.926 ( 6.213 2.978 0.508) 6.909 11.979 ( 5.989 0.267 -0.788) 6.046 12.003 ( 4.925 0.377 0.864) 5.015 12.065 ( 3.990 -3.507 -0.014) 5.313 12.423 ( 2.497 4.308 10.191) 11.342 12.541 ( 4.946 -5.958 6.644) 10.203 13.020 ( -8.081 4.112 -4.018) 9.917 13.157 ( -10.921 -7.645 -5.695) 14.496 13.739 ( -1.693 2.951 4.428) 5.584 13.795 ( -2.566 -1.859 4.037) 5.132 13.995 ( -6.550 4.810 -1.490) 8.262 14.069 ( -6.368 -2.051 -2.018) 6.987 14.601 ( -3.579 3.974 3.616) 6.456 14.686 ( -3.607 -3.382 2.075) 5.362 15.005 ( -6.852 6.994 -4.023) 10.585 15.167 ( -7.537 -7.749 -7.823) 13.344 15.623 ( 3.603 4.031 4.664) 7.140 15.724 ( 1.501 -5.204 5.074) 7.421 16.044 ( 5.975 5.440 -2.960) 8.605 16.178 ( 7.090 -6.891 -3.795) 10.590 16.623 ( 5.464 3.586 0.214) 6.539 16.712 ( 7.670 -3.206 1.103) 8.387 16.962 ( 1.510 3.816 -3.146) 5.171 17.072 ( 2.719 -4.309 -3.727) 6.313 17.426 ( 4.909 7.540 4.411) 10.020 17.586 ( 5.215 -6.525 1.977) 8.584 17.801 ( -0.661 3.062 0.247) 3.142 17.904 ( -0.245 -5.322 -0.996) 5.420 18.359 ( -2.203 3.735 0.055) 4.336 18.368 ( -5.056 3.358 0.121) 6.071 18.434 ( -3.940 -2.064 0.434) 4.469 18.501 ( -5.271 -6.541 -1.142) 8.478 19.154 ( 0.804 6.744 2.312) 7.175 19.280 ( 1.170 -3.664 1.127) 4.008 19.527 ( 2.241 5.672 -1.405) 6.259 19.675 ( 4.443 -6.605 -3.940) 8.882 20.160 ( 2.520 5.543 2.535) 6.595 20.273 ( 0.215 -4.346 1.124) 4.495 20.479 ( -1.729 3.597 -4.684) 6.154 20.537 ( -1.606 -1.983 -5.630) 6.181 21.040 ( -1.177 0.591 3.965) 4.178 21.066 ( -0.103 -1.622 2.555) 3.028 21.465 ( -5.190 4.135 0.569) 6.660 21.559 ( -6.020 -4.581 -1.661) 7.745 ======================= Grid point 66 (29/45) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 11.285 4.810 4.443) 13.047 1.954 ( 1.365 -4.293 4.888) 6.648 1.988 ( 8.597 5.300 4.974) 11.257 2.142 ( 5.430 -6.518 4.072) 9.410 2.391 ( 4.176 1.773 -0.642) 4.582 2.445 ( 4.190 -4.215 -1.229) 6.069 2.674 ( 0.514 0.989 -3.533) 3.705 2.715 ( -2.891 -0.913 -4.134) 5.127 2.908 ( -3.130 -0.030 0.593) 3.186 2.947 ( -0.414 -2.358 -0.003) 2.394 3.050 ( 0.278 2.693 -0.802) 2.823 3.137 ( -1.060 -3.070 -4.367) 5.442 3.154 ( -8.457 2.231 -1.678) 8.905 3.238 ( -8.071 -4.947 -1.788) 9.634 3.494 ( -1.221 3.172 -0.721) 3.475 3.560 ( -0.196 0.911 -0.855) 1.265 3.610 ( -1.211 5.253 -1.872) 5.707 3.725 ( 3.313 4.728 -3.153) 6.578 3.790 ( 1.313 -2.607 0.920) 3.061 3.877 ( 1.215 -4.005 -1.948) 4.616 4.070 ( 4.333 6.178 6.122) 9.717 4.167 ( 0.731 -2.184 5.182) 5.671 4.304 ( 2.583 -1.563 1.000) 3.180 4.369 ( 1.538 -5.149 1.505) 5.581 4.608 ( -0.333 10.157 0.528) 10.176 4.708 ( 0.092 8.221 -2.086) 8.482 4.784 ( -2.885 -3.507 -0.606) 4.581 4.921 ( 0.455 -9.021 -4.672) 10.169 5.224 ( -0.720 4.342 3.397) 5.560 5.302 ( -1.153 -0.713 2.622) 2.951 5.422 ( -1.658 0.192 -0.254) 1.689 5.457 ( 0.253 -1.984 -1.024) 2.247 5.585 ( 1.815 8.509 1.841) 8.893 5.653 ( -4.201 4.197 0.117) 5.939 5.743 ( 2.493 -2.916 0.711) 3.901 5.776 ( -2.432 1.169 -0.849) 2.829 5.817 ( 1.114 -4.373 0.956) 4.613 5.904 ( -1.232 -4.450 -0.493) 4.644 6.001 ( -2.145 -0.359 -3.371) 4.011 6.059 ( -5.045 -4.431 -4.656) 8.171 7.191 ( 4.625 1.790 3.573) 6.112 7.232 ( 3.973 -1.725 3.018) 5.279 7.362 ( 0.457 0.530 -0.164) 0.719 7.374 ( 1.413 -0.846 0.048) 1.647 7.571 ( -0.345 5.914 2.064) 6.273 7.690 ( 0.727 -2.099 0.976) 2.426 7.741 ( -4.586 1.821 -0.823) 5.002 7.851 ( -4.213 -6.044 -1.585) 7.536 8.266 ( -0.366 3.337 2.289) 4.063 8.339 ( -1.532 -1.651 1.786) 2.874 8.485 ( -2.147 -1.574 -1.249) 2.940 8.540 ( -3.373 -4.978 -1.364) 6.166 9.392 ( 2.611 2.910 2.106) 4.440 9.440 ( 2.413 -0.922 1.685) 3.084 9.527 ( 1.273 5.183 -1.248) 5.481 9.603 ( 1.592 -1.018 -2.358) 3.021 9.888 ( 0.991 2.411 -0.828) 2.735 9.935 ( 0.265 -1.055 -1.318) 1.709 10.014 ( 3.277 -1.335 -1.483) 3.837 10.032 ( 2.558 -2.894 -2.719) 4.723 10.967 ( 3.782 6.105 0.851) 7.232 10.993 ( 3.433 5.851 0.328) 6.792 11.159 ( 2.369 -2.483 -0.310) 3.446 11.216 ( 1.397 -5.627 -1.889) 6.098 12.060 ( 6.239 2.169 0.744) 6.648 12.086 ( 4.761 1.639 1.039) 5.142 12.124 ( 5.463 -1.211 0.628) 5.631 12.157 ( 4.704 -2.986 0.638) 5.608 12.475 ( 2.540 8.144 5.795) 10.313 12.639 ( 4.078 -3.777 2.857) 6.249 12.855 ( -8.034 -1.554 -1.652) 8.348 12.951 ( -7.957 -7.567 -2.120) 11.183 13.726 ( 0.277 2.371 1.717) 2.940 13.756 ( -1.119 0.052 1.554) 1.916 13.888 ( -3.979 3.975 0.009) 5.625 13.954 ( -5.009 -1.857 -0.941) 5.424 14.541 ( -1.713 3.381 3.015) 4.843 14.612 ( -3.094 -2.780 2.087) 4.654 14.875 ( -5.526 4.509 -4.208) 8.281 14.992 ( -8.668 -5.727 -7.045) 12.552 15.720 ( 5.207 2.456 4.539) 7.331 15.784 ( 3.725 -3.316 5.619) 7.513 16.130 ( 2.544 5.698 -1.876) 6.516 16.273 ( 1.400 -7.106 -3.555) 8.068 16.748 ( 6.655 4.331 -0.538) 7.958 16.865 ( 7.369 -5.213 1.784) 9.201 16.988 ( 0.588 5.853 -6.122) 8.490 17.100 ( 0.207 -2.686 -2.698) 3.813 17.538 ( 5.841 6.396 3.581) 9.373 17.689 ( 4.677 -5.184 2.612) 7.455 17.774 ( -1.397 2.798 0.719) 3.209 17.917 ( 1.334 -7.456 -0.997) 7.640 18.272 ( -4.452 1.865 0.799) 4.892 18.312 ( -2.621 -0.856 0.137) 2.761 18.356 ( -3.805 1.241 -0.782) 4.078 18.402 ( -4.157 -3.935 -1.172) 5.843 19.184 ( 2.420 7.508 1.807) 8.092 19.312 ( 1.906 -1.226 -0.282) 2.284 19.530 ( -1.409 4.280 -0.149) 4.509 19.714 ( -1.352 -9.712 -3.533) 10.423 20.223 ( 3.532 2.356 1.387) 4.467 20.274 ( 0.765 -1.849 0.279) 2.021 20.468 ( 0.150 2.848 -1.947) 3.453 20.510 ( -1.176 -1.251 -2.896) 3.367 21.032 ( 0.475 1.873 3.475) 3.977 21.069 ( 0.307 -1.347 2.258) 2.647 21.357 ( -4.959 2.868 -0.569) 5.757 21.425 ( -6.615 -3.244 -1.993) 7.632 ======================= Grid point 67 (30/45) ======================= q-point: ( 0.44 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 0.004 3.085 3.550) 4.704 1.928 ( -2.595 1.181 3.136) 4.238 2.182 ( 9.026 0.095 1.650) 9.176 2.256 ( 3.165 -5.529 2.414) 6.813 2.516 ( 6.194 2.008 -1.444) 6.669 2.572 ( 6.259 -2.492 -3.651) 7.663 2.628 ( -3.380 1.595 -4.016) 5.487 2.681 ( -2.192 -2.358 -2.020) 3.801 2.834 ( -1.155 3.430 0.988) 3.751 2.917 ( -0.433 -3.282 -1.836) 3.785 2.944 ( -8.834 0.818 -2.520) 9.223 2.999 ( -6.763 -2.889 -1.809) 7.573 3.121 ( 3.619 3.920 3.225) 6.234 3.194 ( -0.923 -0.626 4.696) 4.827 3.475 ( 0.052 2.421 -1.183) 2.695 3.533 ( -3.540 -1.651 -1.213) 4.090 3.646 ( 4.814 6.246 -1.903) 8.112 3.734 ( -2.781 4.745 -2.458) 6.024 3.822 ( 2.486 -6.025 -2.034) 6.828 3.873 ( -1.644 -5.371 -1.231) 5.750 4.168 ( 3.691 1.677 5.156) 6.559 4.194 ( 1.021 -0.417 6.092) 6.191 4.359 ( 2.729 -0.364 -1.490) 3.130 4.395 ( -0.009 -3.421 0.036) 3.421 4.617 ( 1.307 6.318 1.634) 6.655 4.671 ( -3.785 6.334 -0.847) 7.427 4.775 ( 3.754 -1.135 0.390) 3.941 4.883 ( -4.604 -5.619 -0.625) 7.291 5.230 ( 1.145 3.887 1.650) 4.376 5.266 ( -2.234 1.308 2.272) 3.445 5.398 ( 1.178 0.166 -1.047) 1.584 5.443 ( -2.016 -3.211 -1.154) 3.963 5.597 ( -0.104 8.491 0.907) 8.540 5.606 ( -0.914 6.588 0.901) 6.712 5.754 ( 0.785 -0.571 -1.480) 1.770 5.774 ( -0.128 -1.999 -0.278) 2.023 5.856 ( 1.945 -6.475 0.532) 6.782 5.882 ( -0.900 -6.314 -0.513) 6.398 5.971 ( -0.763 -1.501 -3.079) 3.509 5.984 ( -2.183 -2.332 -3.769) 4.941 7.284 ( 3.702 1.668 2.843) 4.957 7.309 ( 2.042 -0.410 2.391) 3.171 7.367 ( 0.722 0.679 1.894) 2.138 7.394 ( -0.284 -1.872 1.587) 2.470 7.569 ( 1.020 6.858 0.753) 6.974 7.632 ( -4.642 5.034 -0.605) 6.874 7.711 ( 1.256 -5.598 -0.089) 5.738 7.762 ( -3.785 -6.259 -0.802) 7.358 8.283 ( 1.630 3.661 1.255) 4.200 8.316 ( -1.283 2.157 0.803) 2.635 8.460 ( -0.006 -4.233 -0.990) 4.348 8.484 ( -2.105 -4.941 -1.185) 5.500 9.445 ( 2.322 3.570 2.104) 4.750 9.474 ( 0.068 2.024 1.735) 2.667 9.558 ( 2.251 2.999 -0.733) 3.821 9.605 ( -1.494 -0.107 -1.453) 2.087 9.905 ( 0.971 0.329 -0.747) 1.268 9.927 ( -0.905 -1.300 -0.903) 1.823 10.065 ( 1.457 -1.295 -2.776) 3.392 10.070 ( 0.947 -1.846 -3.210) 3.822 11.020 ( 1.544 6.439 1.017) 6.699 11.032 ( 0.501 6.540 0.895) 6.620 11.193 ( 1.310 -4.569 -0.448) 4.774 11.217 ( -0.887 -5.586 -0.977) 5.740 12.154 ( 2.677 1.905 1.350) 3.552 12.164 ( 2.000 1.942 1.887) 3.366 12.206 ( 2.864 -1.666 0.616) 3.369 12.228 ( 1.316 -2.900 0.991) 3.335 12.540 ( 4.245 8.818 1.769) 9.945 12.647 ( -5.075 7.380 -0.856) 8.997 12.763 ( 1.613 -11.406 1.526) 11.620 12.832 ( -4.340 -9.449 -0.183) 10.400 13.740 ( 0.907 2.223 1.356) 2.757 13.751 ( 0.208 1.095 1.477) 1.851 13.834 ( -0.950 2.629 0.036) 2.795 13.865 ( -3.458 -0.224 -0.281) 3.477 14.537 ( 1.063 1.726 1.539) 2.545 14.566 ( -1.588 -0.606 1.279) 2.127 14.799 ( -1.247 0.369 -4.239) 4.435 14.842 ( -5.277 -3.232 -5.471) 8.260 15.814 ( 3.474 1.898 5.181) 6.520 15.842 ( 1.060 -0.344 5.882) 5.987 16.175 ( 2.666 0.931 -2.279) 3.629 16.244 ( -3.338 -4.875 -2.771) 6.526 16.878 ( 5.540 5.696 -2.027) 8.200 16.961 ( -2.043 6.219 -4.524) 7.957 17.008 ( 4.931 -5.069 0.052) 7.071 17.084 ( -2.047 -3.811 -1.182) 4.484 17.648 ( 4.496 3.794 2.332) 6.328 17.715 ( -2.033 1.042 1.914) 2.980 17.822 ( 5.751 -1.690 0.986) 6.075 17.920 ( -2.386 -7.043 -0.567) 7.458 18.213 ( -0.342 2.635 0.540) 2.711 18.252 ( -3.173 1.252 0.224) 3.419 18.297 ( -0.872 -2.031 -1.132) 2.483 18.328 ( -3.158 -2.565 -0.839) 4.154 19.252 ( 3.988 8.784 1.146) 9.715 19.323 ( -1.925 7.404 0.028) 7.650 19.530 ( 2.865 -6.175 -1.119) 6.898 19.631 ( -5.690 -10.433 -2.874) 12.226 20.290 ( 2.425 0.444 1.724) 3.008 20.303 ( 1.134 -0.594 1.445) 1.931 20.472 ( 0.241 1.877 -1.999) 2.753 20.486 ( -1.128 0.498 -2.314) 2.622 21.055 ( 1.467 1.723 3.074) 3.817 21.074 ( -0.112 0.146 2.603) 2.610 21.283 ( -1.652 0.501 -1.484) 2.276 21.309 ( -4.078 -1.784 -1.962) 4.865 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 0.000 25.442) 25.442 1.206 ( 0.000 0.000 29.192) 29.192 1.512 ( 0.000 0.000 -22.001) 22.001 1.729 ( 0.000 0.000 -20.407) 20.407 2.184 ( 0.000 0.000 42.242) 42.242 2.608 ( 0.000 0.000 15.761) 15.761 2.620 ( 0.000 0.000 1.953) 1.953 2.700 ( 0.000 0.000 1.439) 1.439 2.900 ( 0.000 0.000 -11.949) 11.949 3.070 ( 0.000 0.000 -24.009) 24.009 3.094 ( 0.000 0.000 -10.427) 10.427 3.165 ( 0.000 0.000 -6.108) 6.108 3.314 ( 0.000 0.000 6.559) 6.559 3.420 ( 0.000 0.000 -3.860) 3.860 3.430 ( 0.000 0.000 9.626) 9.626 3.592 ( 0.000 0.000 -6.253) 6.253 3.617 ( 0.000 0.000 4.819) 4.819 3.675 ( 0.000 0.000 -0.525) 0.525 3.974 ( 0.000 0.000 4.034) 4.034 4.006 ( 0.000 0.000 -2.448) 2.448 4.112 ( 0.000 0.000 -1.454) 1.454 4.168 ( 0.000 0.000 -5.232) 5.232 4.302 ( 0.000 0.000 1.242) 1.242 4.351 ( 0.000 0.000 2.882) 2.882 4.396 ( 0.000 0.000 1.047) 1.047 4.512 ( 0.000 0.000 -4.245) 4.245 4.889 ( 0.000 0.000 -2.039) 2.039 4.908 ( 0.000 0.000 -5.450) 5.450 5.152 ( 0.000 0.000 1.512) 1.512 5.186 ( 0.000 0.000 -1.653) 1.653 5.454 ( 0.000 0.000 3.697) 3.697 5.473 ( 0.000 0.000 1.210) 1.210 5.590 ( 0.000 0.000 1.855) 1.855 5.600 ( 0.000 0.000 -0.214) 0.214 5.653 ( 0.000 0.000 2.049) 2.049 5.680 ( 0.000 0.000 -3.378) 3.378 5.729 ( 0.000 0.000 -2.489) 2.489 5.736 ( 0.000 0.000 -0.168) 0.168 6.401 ( 0.000 0.000 2.743) 2.743 6.410 ( 0.000 0.000 1.461) 1.461 7.202 ( 0.000 0.000 0.614) 0.614 7.204 ( 0.000 0.000 0.935) 0.935 7.464 ( 0.000 0.000 1.704) 1.704 7.521 ( 0.000 0.000 -3.545) 3.545 7.575 ( 0.000 0.000 4.015) 4.015 7.664 ( 0.000 0.000 -4.254) 4.254 7.931 ( 0.000 0.000 2.883) 2.883 7.942 ( 0.000 0.000 1.427) 1.427 8.379 ( 0.000 0.000 0.408) 0.408 8.410 ( 0.000 0.000 -2.618) 2.618 8.893 ( 0.000 0.000 1.840) 1.840 8.916 ( 0.000 0.000 -0.335) 0.335 9.315 ( 0.000 0.000 0.697) 0.697 9.316 ( 0.000 0.000 0.404) 0.404 9.468 ( 0.000 0.000 1.212) 1.212 9.513 ( 0.000 0.000 -2.714) 2.714 9.664 ( 0.000 0.000 3.202) 3.202 9.719 ( 0.000 0.000 -2.151) 2.151 9.899 ( 0.000 0.000 -0.124) 0.124 9.933 ( 0.000 0.000 -3.191) 3.191 10.403 ( 0.000 0.000 2.443) 2.443 10.447 ( 0.000 0.000 -1.891) 1.891 10.978 ( 0.000 0.000 4.790) 4.790 11.082 ( 0.000 0.000 -5.577) 5.577 11.707 ( 0.000 0.000 0.905) 0.905 11.725 ( 0.000 0.000 -0.835) 0.835 11.956 ( 0.000 0.000 5.871) 5.871 12.073 ( 0.000 0.000 -5.271) 5.271 12.599 ( 0.000 0.000 7.144) 7.144 12.748 ( 0.000 0.000 -7.214) 7.214 13.300 ( 0.000 0.000 0.041) 0.041 13.303 ( 0.000 0.000 -0.335) 0.335 13.880 ( 0.000 0.000 0.334) 0.334 13.884 ( 0.000 0.000 -0.053) 0.053 14.231 ( 0.000 0.000 0.964) 0.964 14.249 ( 0.000 0.000 -0.858) 0.858 14.489 ( 0.000 0.000 8.743) 8.743 14.637 ( 0.000 0.000 -5.750) 5.750 15.220 ( 0.000 0.000 1.674) 1.674 15.259 ( 0.000 0.000 -2.399) 2.399 15.672 ( 0.000 0.000 0.750) 0.750 15.728 ( 0.000 0.000 -4.557) 4.557 16.233 ( 0.000 0.000 1.609) 1.609 16.245 ( 0.000 0.000 -0.161) 0.161 16.335 ( 0.000 0.000 2.475) 2.475 16.376 ( 0.000 0.000 -1.102) 1.102 17.038 ( 0.000 0.000 1.262) 1.262 17.074 ( 0.000 0.000 -2.207) 2.207 17.267 ( 0.000 0.000 7.841) 7.841 17.429 ( 0.000 0.000 -7.989) 7.989 17.726 ( 0.000 0.000 4.917) 4.917 17.828 ( 0.000 0.000 -5.222) 5.222 18.253 ( 0.000 0.000 2.197) 2.197 18.306 ( 0.000 0.000 -3.041) 3.041 18.613 ( 0.000 0.000 2.128) 2.128 18.643 ( 0.000 0.000 -0.911) 0.911 18.920 ( 0.000 0.000 0.457) 0.457 18.928 ( 0.000 0.000 -0.347) 0.347 19.513 ( 0.000 0.000 3.839) 3.839 19.593 ( 0.000 0.000 -3.930) 3.930 20.018 ( 0.000 0.000 12.491) 12.491 20.220 ( 0.000 0.000 -6.126) 6.126 20.409 ( 0.000 0.000 -1.292) 1.292 20.433 ( 0.000 0.000 -5.007) 5.007 21.147 ( 0.000 0.000 2.484) 2.484 21.193 ( 0.000 0.000 -2.129) 2.129 21.825 ( 0.000 0.000 0.614) 0.614 21.837 ( 0.000 0.000 -0.577) 0.577 ======================= Grid point 91 (32/45) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 13.650 0.000 20.267) 24.435 1.317 ( 10.210 0.000 21.210) 23.539 1.647 ( 11.274 0.000 -18.324) 21.514 1.810 ( 6.854 0.000 -19.573) 20.739 2.366 ( 16.506 0.000 36.429) 39.994 2.606 ( 0.180 0.000 17.553) 17.554 2.682 ( 5.312 0.000 2.920) 6.062 2.707 ( 1.141 0.000 -1.759) 2.097 2.907 ( 0.492 0.000 -10.590) 10.601 3.021 ( -4.936 0.000 -3.217) 5.892 3.130 ( 0.585 0.000 -11.782) 11.797 3.165 ( 0.968 0.000 -12.211) 12.249 3.273 ( -3.700 0.000 4.298) 5.672 3.367 ( -4.160 0.000 -3.632) 5.522 3.441 ( 1.845 0.000 3.819) 4.242 3.512 ( -5.509 0.000 -0.350) 5.520 3.637 ( -3.030 0.000 0.452) 3.064 3.650 ( 1.487 0.000 -1.104) 1.852 3.894 ( -6.618 0.000 1.881) 6.880 3.938 ( -6.177 0.000 -3.795) 7.250 4.044 ( -4.818 0.000 -0.339) 4.830 4.114 ( -4.546 0.000 -6.802) 8.181 4.317 ( 1.143 0.000 1.969) 2.277 4.371 ( 1.260 0.000 -1.370) 1.862 4.435 ( 3.723 0.000 4.247) 5.648 4.537 ( 2.226 0.000 -3.184) 3.885 4.846 ( -2.949 0.000 1.393) 3.261 4.930 ( 1.258 0.000 -5.655) 5.794 5.174 ( 1.128 0.000 1.254) 1.686 5.220 ( 2.239 0.000 -2.442) 3.313 5.465 ( -0.985 0.000 4.009) 4.128 5.513 ( 2.008 0.000 2.016) 2.845 5.571 ( -0.043 0.000 0.973) 0.974 5.628 ( -1.267 0.000 -0.944) 1.579 5.646 ( -2.062 0.000 0.700) 2.177 5.690 ( 5.684 0.000 -3.380) 6.613 5.751 ( 3.488 0.000 0.355) 3.507 5.792 ( 4.056 0.000 -3.487) 5.349 6.343 ( -4.519 0.000 5.636) 7.224 6.417 ( -1.433 0.000 -2.243) 2.662 7.164 ( -1.614 0.000 3.225) 3.606 7.217 ( -0.814 0.000 -2.070) 2.224 7.447 ( -2.320 0.000 0.574) 2.390 7.467 ( -4.788 0.000 -0.202) 4.792 7.554 ( -0.763 0.000 2.257) 2.383 7.586 ( -2.272 0.000 -0.554) 2.338 7.942 ( 0.437 0.000 4.839) 4.859 8.018 ( 4.108 0.000 -2.466) 4.791 8.345 ( -2.666 0.000 1.341) 2.985 8.389 ( -1.752 0.000 -2.768) 3.276 8.868 ( -2.716 0.000 2.072) 3.416 8.897 ( -2.625 0.000 -0.640) 2.702 9.305 ( -0.218 0.000 0.805) 0.834 9.325 ( 0.630 0.000 -0.859) 1.065 9.439 ( -1.746 0.000 0.466) 1.807 9.459 ( -2.690 0.000 -1.065) 2.893 9.740 ( 4.993 0.000 2.060) 5.401 9.778 ( 4.652 0.000 -1.844) 5.004 9.908 ( 1.180 0.000 0.736) 1.391 9.956 ( 1.891 0.000 -3.816) 4.258 10.490 ( 7.530 0.000 1.957) 7.780 10.524 ( 6.764 0.000 -1.434) 6.915 11.044 ( 5.436 0.000 3.185) 6.300 11.126 ( 3.744 0.000 -4.855) 6.131 11.742 ( 3.391 0.000 1.194) 3.596 11.765 ( 3.855 0.000 -1.084) 4.005 12.006 ( 4.334 0.000 5.049) 6.654 12.105 ( 2.937 0.000 -4.393) 5.284 12.589 ( -1.228 0.000 6.773) 6.883 12.709 ( -3.693 0.000 -4.491) 5.815 13.273 ( -2.093 0.000 0.644) 2.190 13.292 ( -1.095 0.000 -1.261) 1.670 13.793 ( -7.717 0.000 2.101) 7.998 13.821 ( -5.484 0.000 -0.941) 5.564 14.067 ( -7.368 0.000 6.241) 9.656 14.160 ( -6.812 0.000 -3.434) 7.629 14.614 ( 4.290 0.000 1.145) 4.440 14.646 ( 0.822 0.000 -1.696) 1.885 15.144 ( -7.107 0.000 7.156) 10.086 15.301 ( -0.305 0.000 -8.241) 8.246 15.589 ( -4.093 0.000 4.547) 6.117 15.694 ( -0.090 0.000 -5.628) 5.629 16.175 ( -1.968 0.000 6.286) 6.587 16.279 ( 2.495 0.000 -3.111) 3.988 16.392 ( 2.922 0.000 1.280) 3.190 16.442 ( 4.824 0.000 -4.454) 6.565 17.055 ( -1.455 0.000 0.835) 1.677 17.080 ( 1.815 0.000 -1.341) 2.256 17.301 ( 4.026 0.000 7.823) 8.798 17.455 ( 4.986 0.000 -7.411) 8.932 17.800 ( 4.220 0.000 4.614) 6.253 17.896 ( 5.044 0.000 -5.076) 7.156 18.246 ( -0.048 0.000 2.434) 2.434 18.302 ( -0.300 0.000 -3.085) 3.100 18.669 ( 0.717 0.000 2.496) 2.597 18.743 ( 5.832 0.000 -5.895) 8.292 18.920 ( 0.453 0.000 0.460) 0.646 18.930 ( 0.993 0.000 -0.570) 1.145 19.524 ( 3.213 0.000 3.298) 4.605 19.597 ( 1.613 0.000 -3.667) 4.006 20.054 ( 2.666 0.000 11.079) 11.395 20.251 ( 1.882 0.000 -7.213) 7.455 20.387 ( -1.627 0.000 0.236) 1.644 20.438 ( 0.715 0.000 -4.629) 4.684 21.142 ( -0.535 0.000 2.126) 2.192 21.180 ( -1.245 0.000 -1.682) 2.093 21.689 ( -10.071 0.000 5.783) 11.614 21.777 ( -6.731 0.000 -3.756) 7.708 ======================= Grid point 92 (33/45) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 16.539 0.000 12.609) 20.797 1.593 ( 16.273 0.000 11.412) 19.876 1.897 ( 11.590 0.000 -13.200) 17.566 1.962 ( 7.352 0.000 -12.932) 14.876 2.563 ( -1.173 0.000 11.319) 11.380 2.684 ( -2.426 0.000 -0.469) 2.471 2.761 ( 8.748 0.000 10.695) 13.817 2.827 ( 3.349 0.000 -0.520) 3.389 2.914 ( 4.476 0.000 6.815) 8.153 2.950 ( 1.000 0.000 0.268) 1.035 3.067 ( -6.323 0.000 -4.531) 7.779 3.140 ( -3.779 0.000 -3.232) 4.973 3.176 ( -3.716 0.000 3.795) 5.312 3.277 ( -5.298 0.000 -4.505) 6.955 3.387 ( -4.388 0.000 3.394) 5.547 3.493 ( -0.666 0.000 -5.306) 5.347 3.595 ( -0.033 0.000 1.452) 1.452 3.683 ( -4.270 0.000 -3.202) 5.337 3.782 ( 4.539 0.000 1.872) 4.910 3.839 ( -1.632 0.000 -5.866) 6.088 3.984 ( -0.553 0.000 -0.708) 0.898 4.035 ( -1.697 0.000 -7.965) 8.144 4.340 ( 1.027 0.000 1.783) 2.057 4.384 ( -0.205 0.000 -1.732) 1.744 4.518 ( 3.969 0.000 4.649) 6.113 4.595 ( 3.292 0.000 -1.992) 3.848 4.768 ( -4.753 0.000 5.887) 7.567 4.929 ( -2.097 0.000 -8.363) 8.622 5.190 ( 0.786 0.000 3.465) 3.553 5.248 ( 0.517 0.000 -1.254) 1.357 5.420 ( -4.408 0.000 3.573) 5.675 5.500 ( -2.774 0.000 -3.379) 4.372 5.525 ( -0.983 0.000 1.784) 2.037 5.564 ( -1.422 0.000 -1.681) 2.202 5.720 ( 3.167 0.000 3.675) 4.851 5.792 ( 2.205 0.000 -2.203) 3.117 5.858 ( 7.328 0.000 -0.994) 7.395 5.893 ( 6.167 0.000 -3.854) 7.272 6.214 ( -7.708 0.000 6.542) 10.110 6.320 ( -7.954 0.000 -4.335) 9.058 7.156 ( 1.277 0.000 2.819) 3.095 7.198 ( 0.162 0.000 -1.407) 1.417 7.386 ( -2.225 0.000 1.436) 2.648 7.393 ( -1.890 0.000 0.343) 1.921 7.566 ( 0.983 0.000 2.216) 2.424 7.592 ( 1.152 0.000 -0.786) 1.395 7.929 ( -1.954 0.000 5.742) 6.066 8.040 ( -1.988 0.000 -4.971) 5.354 8.294 ( -2.205 0.000 2.767) 3.538 8.348 ( -2.204 0.000 -2.343) 3.216 8.791 ( -4.310 0.000 0.857) 4.395 8.807 ( -5.406 0.000 -0.559) 5.435 9.315 ( 1.080 0.000 0.895) 1.402 9.339 ( 0.763 0.000 -1.310) 1.516 9.417 ( -0.798 0.000 0.754) 1.098 9.439 ( 0.914 0.000 -1.517) 1.771 9.831 ( 3.642 0.000 2.227) 4.269 9.875 ( 4.214 0.000 -1.707) 4.547 9.949 ( 2.611 0.000 0.797) 2.730 10.000 ( 2.264 0.000 -4.052) 4.641 10.664 ( 8.415 0.000 1.288) 8.513 10.682 ( 7.681 0.000 -0.448) 7.695 11.160 ( 5.299 0.000 1.690) 5.562 11.212 ( 4.245 0.000 -3.613) 5.575 11.850 ( 7.160 0.000 1.280) 7.273 11.877 ( 6.836 0.000 -1.331) 6.964 12.105 ( 4.752 0.000 4.152) 6.311 12.176 ( 3.613 0.000 -2.635) 4.472 12.533 ( -4.372 0.000 6.646) 7.955 12.620 ( -4.346 0.000 -2.297) 4.916 13.230 ( -1.752 0.000 1.589) 2.366 13.267 ( -1.303 0.000 -1.829) 2.245 13.661 ( -4.098 0.000 1.317) 4.304 13.690 ( -6.098 0.000 -1.527) 6.287 13.954 ( -4.678 0.000 4.539) 6.518 14.034 ( -5.385 0.000 -3.432) 6.386 14.601 ( -2.648 0.000 3.997) 4.795 14.669 ( -0.793 0.000 -2.984) 3.088 14.957 ( -9.214 0.000 8.102) 12.270 15.155 ( -11.225 0.000 -11.489) 16.062 15.633 ( 6.186 0.000 6.502) 8.975 15.764 ( 5.664 0.000 -6.312) 8.480 16.153 ( -0.520 0.000 9.530) 9.545 16.324 ( 1.596 0.000 -7.365) 7.536 16.481 ( 5.379 0.000 0.947) 5.462 16.536 ( 4.554 0.000 -5.173) 6.892 17.041 ( 0.930 0.000 3.531) 3.652 17.110 ( 2.156 0.000 -2.809) 3.541 17.416 ( 6.146 0.000 10.139) 11.856 17.594 ( 6.423 0.000 -6.991) 9.494 17.861 ( 2.026 0.000 3.909) 4.403 17.962 ( 0.682 0.000 -6.014) 6.053 18.274 ( 2.980 0.000 2.118) 3.656 18.307 ( 1.037 0.000 -1.372) 1.720 18.572 ( -9.250 0.000 5.836) 10.937 18.721 ( -6.536 0.000 -9.286) 11.355 18.943 ( 1.537 0.000 1.033) 1.852 18.971 ( 1.629 0.000 -2.307) 2.825 19.650 ( 6.013 0.000 3.367) 6.891 19.707 ( 9.074 0.000 -2.913) 9.530 20.110 ( 3.124 0.000 5.669) 6.473 20.236 ( -3.147 0.000 -6.269) 7.014 20.388 ( 1.602 0.000 2.842) 3.262 20.462 ( 1.309 0.000 -4.768) 4.944 21.121 ( -1.601 0.000 1.856) 2.451 21.145 ( -1.954 0.000 -0.493) 2.015 21.484 ( -8.896 0.000 7.094) 11.378 21.604 ( -9.164 0.000 -5.267) 10.570 ======================= Grid point 93 (34/45) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 8.484 0.000 7.924) 11.609 1.923 ( 9.686 0.000 -0.685) 9.710 2.025 ( 4.891 0.000 0.948) 4.982 2.147 ( 9.749 0.000 -8.925) 13.217 2.493 ( -4.232 0.000 3.251) 5.336 2.577 ( -4.260 0.000 -2.487) 4.933 2.763 ( -0.809 0.000 4.281) 4.356 2.826 ( -4.007 0.000 1.354) 4.230 2.925 ( -3.946 0.000 1.653) 4.278 2.987 ( 2.524 0.000 -0.576) 2.589 3.052 ( 2.486 0.000 -2.220) 3.333 3.071 ( -4.525 0.000 0.694) 4.578 3.112 ( -3.735 0.000 1.401) 3.989 3.211 ( 0.235 0.000 -5.758) 5.762 3.284 ( -6.385 0.000 3.347) 7.209 3.384 ( -7.446 0.000 -5.787) 9.430 3.602 ( -2.260 0.000 -0.483) 2.311 3.631 ( 0.056 0.000 -1.794) 1.794 3.896 ( -1.019 0.000 4.778) 4.885 3.960 ( 14.827 0.000 7.809) 16.758 3.998 ( 1.017 0.000 -3.951) 4.080 4.103 ( 8.408 0.000 -3.968) 9.298 4.353 ( 0.698 0.000 0.869) 1.115 4.388 ( 1.200 0.000 -2.695) 2.950 4.593 ( 3.134 0.000 5.258) 6.121 4.669 ( 3.665 0.000 -0.052) 3.665 4.696 ( 0.089 0.000 3.366) 3.367 4.869 ( -1.712 0.000 -9.644) 9.795 5.202 ( -0.796 0.000 4.979) 5.042 5.257 ( 0.421 0.000 0.556) 0.697 5.317 ( -3.710 0.000 3.217) 4.910 5.413 ( -4.633 0.000 -6.319) 7.835 5.545 ( 1.088 0.000 2.334) 2.575 5.576 ( 1.584 0.000 -1.581) 2.238 5.700 ( -5.165 0.000 3.666) 6.334 5.793 ( -2.251 0.000 -4.099) 4.676 5.995 ( 4.486 0.000 0.037) 4.486 6.021 ( 5.000 0.000 -2.511) 5.595 6.078 ( -3.472 0.000 2.948) 4.555 6.135 ( -7.959 0.000 -2.793) 8.435 7.211 ( 3.257 0.000 2.001) 3.822 7.233 ( 2.519 0.000 0.022) 2.519 7.373 ( 0.699 0.000 1.551) 1.701 7.389 ( 1.997 0.000 -0.120) 2.000 7.561 ( -1.650 0.000 2.628) 3.103 7.595 ( -1.256 0.000 -1.070) 1.650 7.871 ( -3.219 0.000 4.551) 5.574 7.965 ( -4.609 0.000 -4.537) 6.467 8.250 ( -1.999 0.000 2.907) 3.528 8.298 ( -2.601 0.000 -1.909) 3.226 8.703 ( -4.030 0.000 0.137) 4.032 8.710 ( -3.618 0.000 -0.692) 3.684 9.342 ( 1.203 0.000 0.912) 1.510 9.355 ( 0.839 0.000 -0.116) 0.847 9.416 ( 0.832 0.000 1.856) 2.034 9.468 ( 1.299 0.000 -3.149) 3.407 9.889 ( 2.282 0.000 2.114) 3.110 9.937 ( 1.830 0.000 -1.528) 2.384 10.003 ( 2.376 0.000 -0.523) 2.433 10.041 ( 1.534 0.000 -3.537) 3.856 10.805 ( 5.090 0.000 1.027) 5.193 10.812 ( 4.777 0.000 0.362) 4.791 11.250 ( 3.480 0.000 1.053) 3.636 11.286 ( 2.701 0.000 -2.587) 3.740 12.020 ( 8.541 0.000 0.482) 8.554 12.032 ( 7.886 0.000 -0.701) 7.918 12.185 ( 2.927 0.000 3.703) 4.720 12.246 ( 2.999 0.000 -2.150) 3.690 12.438 ( -4.083 0.000 6.343) 7.544 12.532 ( -4.335 0.000 -3.209) 5.394 13.203 ( -1.024 0.000 2.255) 2.476 13.235 ( -1.815 0.000 -0.559) 1.899 13.605 ( -1.376 0.000 1.085) 1.752 13.630 ( 0.513 0.000 -1.415) 1.505 13.856 ( -5.082 0.000 3.824) 6.360 13.926 ( -5.550 0.000 -2.977) 6.298 14.547 ( -1.862 0.000 5.211) 5.534 14.622 ( -2.873 0.000 -1.785) 3.382 14.815 ( -4.671 0.000 2.021) 5.090 14.933 ( -9.536 0.000 -9.543) 13.491 15.766 ( 6.137 0.000 6.062) 8.627 15.875 ( 4.261 0.000 -3.905) 5.779 16.154 ( 0.902 0.000 8.796) 8.842 16.334 ( -0.986 0.000 -8.693) 8.749 16.588 ( 4.631 0.000 -0.814) 4.702 16.626 ( 3.902 0.000 -4.565) 6.006 17.107 ( 5.320 0.000 5.044) 7.331 17.186 ( 4.852 0.000 -2.597) 5.504 17.519 ( 3.521 0.000 9.814) 10.426 17.664 ( 0.217 0.000 -3.895) 3.901 17.904 ( 2.368 0.000 0.124) 2.371 17.948 ( -0.904 0.000 -4.235) 4.331 18.319 ( -1.715 0.000 1.242) 2.117 18.324 ( -3.391 0.000 0.805) 3.486 18.396 ( -1.252 0.000 5.474) 5.616 18.552 ( -7.953 0.000 -9.369) 12.289 18.975 ( 1.434 0.000 1.017) 1.758 18.994 ( 0.796 0.000 -0.957) 1.245 19.724 ( 1.725 0.000 5.511) 5.775 19.854 ( 2.508 0.000 -7.515) 7.922 20.192 ( 3.982 0.000 1.059) 4.120 20.210 ( 3.570 0.000 -0.582) 3.617 20.413 ( 0.345 0.000 2.524) 2.548 20.474 ( -0.583 0.000 -3.541) 3.588 21.081 ( -1.783 0.000 2.954) 3.450 21.108 ( -1.631 0.000 0.040) 1.631 21.342 ( -4.944 0.000 3.932) 6.317 21.430 ( -7.418 0.000 -4.641) 8.750 ======================= Grid point 94 (35/45) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -1.905 0.000 3.005) 3.558 1.858 ( -5.452 0.000 0.844) 5.517 2.255 ( 9.209 0.000 0.159) 9.210 2.318 ( 4.362 0.000 -5.831) 7.282 2.501 ( 4.681 0.000 0.811) 4.751 2.562 ( 5.502 0.000 -3.987) 6.794 2.678 ( -8.874 0.000 4.103) 9.777 2.758 ( -7.026 0.000 -1.426) 7.170 2.924 ( 4.327 0.000 4.531) 6.265 2.959 ( -0.661 0.000 6.118) 6.153 3.026 ( -2.376 0.000 7.336) 7.711 3.059 ( -1.932 0.000 2.277) 2.986 3.076 ( 3.787 0.000 -5.540) 6.711 3.169 ( -5.041 0.000 -1.221) 5.186 3.215 ( 0.233 0.000 -7.923) 7.926 3.287 ( -3.905 0.000 -7.970) 8.876 3.565 ( 1.200 0.000 3.179) 3.398 3.625 ( -1.291 0.000 0.551) 1.403 3.822 ( -1.976 0.000 -2.923) 3.528 3.900 ( -7.030 0.000 -7.296) 10.132 4.260 ( 8.825 0.000 3.581) 9.523 4.282 ( 7.903 0.000 1.822) 8.111 4.377 ( -1.433 0.000 2.499) 2.880 4.384 ( -2.128 0.000 1.171) 2.429 4.686 ( 6.378 0.000 6.425) 9.053 4.729 ( 2.100 0.000 4.345) 4.826 4.798 ( 7.667 0.000 -1.833) 7.883 4.889 ( 1.278 0.000 -6.257) 6.386 5.142 ( -2.549 0.000 6.016) 6.534 5.202 ( -6.436 0.000 2.027) 6.748 5.329 ( 3.402 0.000 1.511) 3.723 5.365 ( 0.768 0.000 -1.801) 1.958 5.497 ( -5.115 0.000 0.286) 5.123 5.540 ( -5.496 0.000 -1.506) 5.698 5.646 ( 2.132 0.000 -1.730) 2.746 5.709 ( -4.314 0.000 -7.608) 8.746 6.004 ( -0.633 0.000 0.376) 0.736 6.008 ( -1.580 0.000 -0.141) 1.586 6.108 ( 2.317 0.000 0.176) 2.323 6.116 ( 1.424 0.000 -0.578) 1.537 7.259 ( 1.300 0.000 1.664) 2.111 7.267 ( 0.535 0.000 0.950) 1.091 7.423 ( 3.680 0.000 2.829) 4.641 7.462 ( 3.850 0.000 -1.412) 4.101 7.506 ( -3.044 0.000 3.363) 4.536 7.546 ( -3.150 0.000 -1.106) 3.339 7.828 ( -0.237 0.000 1.414) 1.433 7.872 ( -4.030 0.000 -2.706) 4.854 8.226 ( -0.032 0.000 1.717) 1.717 8.248 ( -2.025 0.000 -0.506) 2.087 8.648 ( -1.200 0.000 -0.108) 1.205 8.654 ( -1.718 0.000 -0.784) 1.888 9.359 ( 0.642 0.000 1.734) 1.849 9.367 ( 0.054 0.000 1.361) 1.362 9.447 ( 1.873 0.000 -0.054) 1.873 9.476 ( -0.616 0.000 -2.572) 2.645 9.930 ( 1.693 0.000 1.010) 1.972 9.952 ( -0.294 0.000 -0.473) 0.556 10.041 ( 1.360 0.000 -2.063) 2.470 10.057 ( -0.062 0.000 -2.999) 3.000 10.872 ( 1.613 0.000 0.924) 1.859 10.875 ( 1.383 0.000 0.707) 1.554 11.303 ( 1.691 0.000 0.224) 1.706 11.318 ( 0.378 0.000 -1.224) 1.281 12.162 ( 4.913 0.000 1.053) 5.025 12.180 ( 6.090 0.000 -0.697) 6.130 12.216 ( -0.290 0.000 3.050) 3.064 12.268 ( -1.854 0.000 -1.884) 2.644 12.399 ( 0.888 0.000 3.080) 3.205 12.449 ( -3.479 0.000 -1.780) 3.907 13.189 ( -0.225 0.000 1.977) 1.989 13.200 ( -1.329 0.000 0.957) 1.637 13.630 ( 3.275 0.000 2.579) 4.168 13.670 ( 2.174 0.000 -1.152) 2.460 13.755 ( -3.528 0.000 2.458) 4.300 13.806 ( -5.741 0.000 -2.240) 6.162 14.541 ( 1.135 0.000 3.357) 3.543 14.574 ( -1.845 0.000 0.637) 1.952 14.754 ( -1.217 0.000 -3.274) 3.492 14.785 ( -4.554 0.000 -6.744) 8.138 15.870 ( 3.829 0.000 5.402) 6.622 15.916 ( -0.363 0.000 2.118) 2.149 16.201 ( 3.624 0.000 0.952) 3.747 16.282 ( -3.733 0.000 -6.113) 7.162 16.663 ( 2.483 0.000 -1.590) 2.948 16.679 ( 0.999 0.000 -3.196) 3.348 17.226 ( 5.038 0.000 3.854) 6.343 17.266 ( 1.631 0.000 -0.047) 1.631 17.571 ( 2.357 0.000 5.061) 5.583 17.630 ( -2.890 0.000 -0.562) 2.944 17.942 ( 0.921 0.000 -1.616) 1.860 17.945 ( 0.296 0.000 -1.885) 1.908 18.200 ( -2.366 0.000 2.154) 3.199 18.247 ( -5.507 0.000 -2.481) 6.040 18.440 ( 2.063 0.000 1.059) 2.319 18.467 ( -1.177 0.000 -1.822) 2.168 18.998 ( 0.746 0.000 0.717) 1.034 19.004 ( 0.144 0.000 0.153) 0.210 19.756 ( 2.147 0.000 0.805) 2.293 19.820 ( -3.666 0.000 -5.416) 6.540 20.299 ( 5.658 0.000 1.571) 5.872 20.323 ( 5.684 0.000 -0.569) 5.712 20.390 ( -2.646 0.000 1.880) 3.246 20.428 ( -3.845 0.000 -1.721) 4.212 21.065 ( 0.220 0.000 2.651) 2.660 21.080 ( -1.082 0.000 0.971) 1.454 21.281 ( -0.923 0.000 0.356) 0.989 21.311 ( -3.872 0.000 -2.517) 4.618 ======================= Grid point 99 (36/45) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 0.000 15.670 20.459) 25.771 1.370 ( 0.000 14.344 24.025) 27.981 1.643 ( 0.000 11.119 -19.225) 22.209 1.845 ( 0.000 10.016 -20.163) 22.513 2.336 ( 0.000 8.301 29.485) 30.632 2.477 ( 0.000 -10.089 17.185) 19.928 2.550 ( 0.000 -5.618 13.377) 14.509 2.592 ( 0.000 -5.577 -2.461) 6.096 2.835 ( 0.000 -9.505 -14.485) 17.325 2.993 ( 0.000 -2.356 -1.887) 3.018 3.182 ( 0.000 1.821 -6.394) 6.649 3.256 ( 0.000 7.300 -16.555) 18.093 3.317 ( 0.000 1.367 2.045) 2.459 3.348 ( 0.000 2.385 -3.382) 4.138 3.500 ( 0.000 -0.553 4.156) 4.192 3.614 ( 0.000 0.968 4.483) 4.586 3.633 ( 0.000 2.520 -7.133) 7.565 3.687 ( 0.000 -0.752 -0.336) 0.823 3.894 ( 0.000 -5.543 2.777) 6.200 3.994 ( 0.000 -0.310 -5.880) 5.888 4.048 ( 0.000 -2.914 3.236) 4.354 4.102 ( 0.000 -3.421 0.613) 3.475 4.317 ( 0.000 2.009 0.279) 2.028 4.374 ( 0.000 -3.119 -1.846) 3.624 4.452 ( 0.000 4.492 0.406) 4.510 4.485 ( 0.000 -1.994 -3.388) 3.932 4.823 ( 0.000 -7.374 -4.663) 8.724 4.850 ( 0.000 -4.243 -5.202) 6.713 5.207 ( 0.000 4.959 4.344) 6.593 5.254 ( 0.000 5.040 0.342) 5.051 5.407 ( 0.000 -2.911 4.455) 5.321 5.519 ( 0.000 -0.000 -5.006) 5.006 5.564 ( 0.000 -0.368 0.755) 0.840 5.590 ( 0.000 -1.550 -0.561) 1.648 5.631 ( 0.000 2.311 -0.357) 2.338 5.678 ( 0.000 3.255 -2.090) 3.868 5.884 ( 0.000 8.981 1.587) 9.121 5.893 ( 0.000 10.196 -0.455) 10.207 6.339 ( 0.000 -4.998 2.653) 5.658 6.357 ( 0.000 -4.484 0.962) 4.586 7.203 ( 0.000 -0.325 1.412) 1.449 7.211 ( 0.000 0.039 0.657) 0.659 7.429 ( 0.000 -2.468 2.133) 3.262 7.465 ( 0.000 -2.687 -1.684) 3.171 7.587 ( 0.000 -0.703 1.217) 1.405 7.622 ( 0.000 -2.437 -1.563) 2.895 7.867 ( 0.000 -4.839 2.916) 5.650 7.897 ( 0.000 -4.134 -0.240) 4.141 8.368 ( 0.000 1.070 4.137) 4.273 8.465 ( 0.000 3.738 -5.376) 6.547 8.794 ( 0.000 -7.462 2.154) 7.767 8.833 ( 0.000 -6.453 -1.636) 6.657 9.332 ( 0.000 2.059 1.642) 2.634 9.361 ( 0.000 2.759 -1.115) 2.976 9.470 ( 0.000 -0.168 1.692) 1.700 9.512 ( 0.000 -0.551 -1.978) 2.053 9.685 ( 0.000 1.999 3.524) 4.051 9.749 ( 0.000 2.305 -2.512) 3.410 9.886 ( 0.000 -1.109 -0.935) 1.451 9.904 ( 0.000 -2.634 -2.400) 3.564 10.497 ( 0.000 7.233 0.529) 7.252 10.520 ( 0.000 5.876 -1.371) 6.034 10.932 ( 0.000 -3.774 3.688) 5.277 11.011 ( 0.000 -5.595 -4.010) 6.884 11.746 ( 0.000 2.803 0.627) 2.873 11.762 ( 0.000 2.807 -0.874) 2.940 11.933 ( 0.000 -1.533 4.701) 4.944 12.026 ( 0.000 -3.518 -4.167) 5.454 12.595 ( 0.000 -0.343 8.201) 8.208 12.728 ( 0.000 -2.941 -3.726) 4.747 13.134 ( 0.000 -5.195 8.234) 9.736 13.307 ( 0.000 -3.419 -8.673) 9.323 13.912 ( 0.000 3.084 4.807) 5.711 13.992 ( 0.000 4.758 -2.270) 5.272 14.248 ( 0.000 1.419 0.098) 1.422 14.264 ( 0.000 1.211 -0.964) 1.548 14.531 ( 0.000 3.742 5.394) 6.565 14.649 ( 0.000 1.022 -5.340) 5.436 15.198 ( 0.000 -1.830 0.354) 1.864 15.226 ( 0.000 -2.862 -2.396) 3.733 15.657 ( 0.000 -0.239 3.227) 3.236 15.748 ( 0.000 1.246 -5.737) 5.871 16.052 ( 0.000 -12.251 3.422) 12.720 16.087 ( 0.000 -9.300 -0.511) 9.314 16.396 ( 0.000 3.578 2.570) 4.405 16.437 ( 0.000 2.333 -1.487) 2.767 16.975 ( 0.000 -3.658 -0.032) 3.659 16.982 ( 0.000 -4.032 -0.608) 4.078 17.364 ( 0.000 3.766 7.098) 8.035 17.469 ( 0.000 2.277 -3.627) 4.283 17.750 ( 0.000 1.072 2.808) 3.006 17.845 ( 0.000 0.984 -6.543) 6.617 18.342 ( 0.000 7.075 3.251) 7.786 18.422 ( 0.000 7.256 -5.000) 8.812 18.608 ( 0.000 -0.545 1.786) 1.868 18.635 ( 0.000 -0.786 -0.902) 1.196 18.987 ( 0.000 5.783 1.556) 5.988 19.035 ( 0.000 9.605 -3.795) 10.328 19.490 ( 0.000 -2.973 3.920) 4.920 19.562 ( 0.000 -2.841 -2.877) 4.044 20.077 ( 0.000 4.933 9.734) 10.913 20.241 ( 0.000 1.765 -4.444) 4.782 20.399 ( 0.000 -0.660 -2.094) 2.195 20.434 ( 0.000 -0.059 -5.766) 5.766 21.137 ( 0.000 -0.749 2.332) 2.449 21.176 ( 0.000 -1.461 -1.414) 2.033 21.747 ( 0.000 -5.822 2.316) 6.266 21.775 ( 0.000 -4.643 -0.589) 4.680 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.11 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 9.009 12.520 18.767) 24.292 1.451 ( 8.164 11.663 17.634) 22.663 1.758 ( 9.322 9.382 -15.945) 20.716 1.908 ( 5.522 8.772 -18.085) 20.845 2.419 ( 5.713 -4.494 16.503) 18.033 2.519 ( 2.440 -9.290 15.923) 18.596 2.575 ( 3.129 -6.269 5.943) 9.188 2.651 ( 7.233 1.987 10.340) 12.774 2.840 ( 0.311 -8.836 -12.288) 15.138 2.980 ( -0.967 -0.241 -0.754) 1.250 3.153 ( -3.077 1.075 -2.955) 4.399 3.234 ( -2.675 1.918 -3.664) 4.926 3.302 ( -0.802 2.326 -2.144) 3.264 3.350 ( -0.988 5.171 -8.741) 10.204 3.467 ( -2.918 -1.133 4.317) 5.332 3.545 ( -3.456 3.442 -1.018) 4.983 3.667 ( 0.172 0.569 -1.011) 1.172 3.673 ( 1.180 1.653 -3.940) 4.433 3.826 ( -5.891 -3.177 3.122) 7.385 3.929 ( -6.001 -0.397 -5.463) 8.125 4.042 ( -1.293 0.186 0.356) 1.354 4.067 ( -2.172 -3.046 -1.164) 3.918 4.318 ( 0.690 1.077 0.505) 1.375 4.373 ( 0.024 -3.506 -2.643) 4.391 4.480 ( 2.600 4.119 1.132) 5.001 4.513 ( 2.078 -1.075 -1.551) 2.807 4.813 ( -0.848 -3.857 -0.602) 3.995 4.893 ( 2.868 -5.310 -6.938) 9.196 5.193 ( 0.002 3.286 4.803) 5.820 5.265 ( 0.531 3.643 -1.735) 4.070 5.461 ( 3.085 -2.615 3.705) 5.485 5.505 ( 0.537 0.701 1.499) 1.740 5.547 ( -1.951 -0.225 1.183) 2.293 5.608 ( -0.586 0.538 -2.977) 3.081 5.683 ( 4.342 1.652 -1.547) 4.896 5.707 ( 3.202 1.106 -2.735) 4.354 5.851 ( -1.831 7.899 2.634) 8.526 5.905 ( 0.233 8.047 -2.551) 8.445 6.280 ( -5.028 -5.315 4.821) 8.762 6.347 ( -2.254 -5.841 -2.153) 6.620 7.170 ( -1.562 0.254 3.281) 3.643 7.217 ( -0.463 -0.286 -1.243) 1.357 7.410 ( -2.395 -2.389 1.036) 3.538 7.431 ( -2.893 -2.577 -0.796) 3.955 7.566 ( -0.562 0.636 2.548) 2.685 7.597 ( -0.067 1.142 -0.812) 1.403 7.891 ( 1.307 -4.616 3.799) 6.120 7.954 ( 3.496 -5.330 -2.449) 6.829 8.345 ( -1.906 1.389 3.802) 4.474 8.430 ( -2.985 3.201 -4.410) 6.214 8.765 ( -2.996 -7.497 2.744) 8.527 8.810 ( -2.625 -6.883 -1.649) 7.549 9.322 ( -0.115 1.794 2.030) 2.711 9.365 ( 0.282 2.684 -2.204) 3.485 9.443 ( -1.519 0.200 1.264) 1.986 9.478 ( -1.492 0.777 -1.783) 2.451 9.743 ( 4.186 0.837 2.835) 5.125 9.799 ( 3.786 1.469 -2.324) 4.679 9.908 ( 1.895 -0.646 -0.438) 2.050 9.933 ( 2.383 -2.075 -2.742) 4.184 10.575 ( 6.868 6.880 0.677) 9.745 10.594 ( 6.482 5.775 -0.988) 8.738 11.009 ( 6.248 -3.024 2.301) 7.312 11.069 ( 5.017 -4.593 -3.571) 7.682 11.778 ( 3.163 2.720 0.960) 4.281 11.799 ( 3.546 2.657 -1.105) 4.566 11.980 ( 4.172 -1.973 3.883) 6.032 12.057 ( 2.879 -3.730 -3.376) 5.797 12.593 ( -0.399 0.302 7.869) 7.885 12.707 ( -2.061 -1.058 -2.326) 3.283 13.108 ( -2.060 -6.598 7.167) 9.957 13.273 ( -3.215 -4.510 -8.751) 10.357 13.859 ( -5.167 3.960 4.236) 7.766 13.936 ( -6.662 7.737 -3.520) 10.800 14.059 ( -8.497 -0.598 6.599) 10.775 14.162 ( -7.502 0.047 -3.963) 8.484 14.634 ( 3.190 2.098 2.197) 4.405 14.679 ( 2.156 2.520 -2.427) 4.109 15.123 ( -6.821 -1.751 4.777) 8.509 15.244 ( -1.731 -4.726 -7.177) 8.766 15.612 ( -1.663 2.288 5.102) 5.834 15.724 ( -0.180 2.518 -6.009) 6.517 16.044 ( 0.828 -9.418 5.554) 10.965 16.138 ( 3.984 -9.194 -3.616) 10.653 16.474 ( 3.531 3.783 0.261) 5.181 16.487 ( 5.855 3.399 -1.089) 6.857 16.992 ( 1.109 -4.247 1.061) 4.516 17.024 ( 2.985 -3.690 -2.199) 5.231 17.359 ( 1.129 4.070 7.443) 8.558 17.490 ( 2.924 2.053 -5.559) 6.608 17.805 ( 3.766 -0.447 3.505) 5.164 17.887 ( 3.369 -0.559 -4.729) 5.833 18.310 ( -1.978 5.364 2.469) 6.227 18.363 ( -3.428 4.631 -2.639) 6.337 18.621 ( -1.371 -3.481 1.985) 4.236 18.664 ( 0.182 -4.423 -2.449) 5.059 19.018 ( 2.253 7.161 1.805) 7.721 19.076 ( 2.958 10.227 -4.578) 11.589 19.509 ( 3.053 -2.233 3.092) 4.885 19.574 ( 2.296 -2.218 -3.159) 4.491 20.104 ( 2.044 4.365 9.239) 10.421 20.277 ( 2.485 2.248 -5.936) 6.816 20.376 ( -1.866 -0.962 -0.342) 2.127 20.435 ( 0.386 -0.384 -5.364) 5.391 21.131 ( -0.576 -0.842 2.046) 2.286 21.162 ( -1.263 -1.503 -0.871) 2.148 21.647 ( -7.816 -3.042 5.060) 9.795 21.724 ( -5.518 -4.193 -3.050) 7.572 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.22 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 14.298 5.710 12.613) 19.903 1.679 ( 12.948 7.878 8.676) 17.464 1.953 ( 8.576 4.614 -9.714) 13.755 2.039 ( 6.585 6.785 -11.558) 14.933 2.483 ( 0.417 -7.855 12.522) 14.788 2.559 ( 1.859 -11.470 2.821) 11.957 2.675 ( 5.309 -9.199 -1.418) 10.715 2.750 ( -3.521 -4.383 -1.096) 5.728 2.903 ( 6.927 -0.434 5.643) 8.945 2.977 ( 0.454 3.060 -2.067) 3.721 3.058 ( -4.913 0.286 3.323) 5.939 3.188 ( -3.659 2.170 -3.934) 5.795 3.238 ( -4.712 3.392 -1.614) 6.026 3.264 ( -5.056 1.200 -2.580) 5.802 3.392 ( -2.242 0.391 6.580) 6.962 3.535 ( -0.813 3.791 -5.874) 7.039 3.640 ( -3.952 0.056 1.242) 4.143 3.691 ( -1.584 -1.387 -2.157) 3.014 3.749 ( 0.935 1.508 1.373) 2.244 3.841 ( 2.249 1.477 -3.637) 4.524 4.012 ( -0.831 2.214 0.746) 2.480 4.055 ( 1.752 2.141 -5.959) 6.570 4.338 ( 1.503 -0.111 0.955) 1.784 4.391 ( 0.980 -2.001 -2.803) 3.581 4.525 ( 2.005 3.250 3.311) 5.054 4.570 ( 3.240 -1.199 -0.665) 3.518 4.782 ( -2.238 0.104 3.318) 4.003 4.918 ( -1.074 -3.326 -7.951) 8.686 5.222 ( 2.688 2.814 3.712) 5.378 5.284 ( 1.440 2.352 -1.845) 3.318 5.432 ( -4.665 3.175 3.971) 6.900 5.493 ( -2.545 -0.064 -1.575) 2.993 5.541 ( 0.794 0.754 3.313) 3.489 5.608 ( -0.787 1.681 -3.344) 3.824 5.733 ( 1.437 1.700 2.138) 3.086 5.787 ( 2.067 -0.225 -3.124) 3.752 5.845 ( 2.852 0.289 2.444) 3.767 5.924 ( 2.411 2.005 -4.572) 5.543 6.146 ( -7.374 -5.733 5.547) 10.863 6.244 ( -7.572 -6.476 -4.374) 10.881 7.167 ( 1.673 0.943 3.575) 4.058 7.218 ( 1.251 1.339 -1.350) 2.276 7.359 ( -1.488 -1.880 1.370) 2.762 7.382 ( -1.481 -1.333 -0.628) 2.089 7.577 ( 0.643 1.291 3.000) 3.329 7.618 ( 1.190 2.283 -1.175) 2.830 7.894 ( -1.367 -3.527 4.421) 5.818 7.981 ( -1.245 -5.118 -3.992) 6.609 8.303 ( -2.078 1.336 3.192) 4.037 8.365 ( -3.021 1.968 -2.789) 4.558 8.685 ( -4.060 -7.613 2.336) 8.938 8.727 ( -4.820 -6.513 -1.695) 8.278 9.338 ( 1.466 2.089 1.853) 3.154 9.377 ( 0.995 2.803 -1.944) 3.553 9.434 ( 0.432 1.348 1.420) 2.005 9.476 ( 1.207 2.179 -2.613) 3.610 9.824 ( 3.340 -0.093 2.278) 4.044 9.875 ( 3.296 0.022 -2.096) 3.906 9.956 ( 2.625 -0.264 -0.146) 2.642 9.985 ( 2.550 -1.580 -2.885) 4.162 10.734 ( 7.579 5.963 0.678) 9.668 10.743 ( 7.200 5.419 -0.183) 9.013 11.137 ( 5.602 -2.112 1.311) 6.129 11.180 ( 5.037 -2.899 -3.009) 6.544 11.880 ( 6.755 2.466 1.070) 7.270 11.903 ( 6.492 2.304 -1.216) 6.996 12.081 ( 5.106 -2.096 3.034) 6.298 12.132 ( 4.169 -3.467 -1.904) 5.747 12.560 ( -3.138 2.290 7.469) 8.419 12.649 ( -3.290 2.299 -1.428) 4.260 13.075 ( -0.899 -9.249 4.270) 10.227 13.188 ( -4.571 -7.400 -6.421) 10.811 13.738 ( -4.952 4.933 2.707) 7.496 13.780 ( -6.355 6.316 -1.452) 9.077 13.953 ( -4.025 -0.146 4.146) 5.780 14.032 ( -5.235 -0.329 -3.641) 6.385 14.626 ( -2.443 2.380 4.556) 5.691 14.699 ( -1.039 2.371 -2.631) 3.691 14.941 ( -9.200 -1.236 5.909) 11.004 15.107 ( -9.987 -4.079 -10.280) 14.902 15.659 ( 5.332 2.325 6.162) 8.474 15.781 ( 4.930 1.397 -5.703) 7.667 16.081 ( 2.161 -5.171 8.029) 9.791 16.229 ( 4.266 -6.711 -6.549) 10.302 16.553 ( 4.255 4.145 0.811) 5.996 16.601 ( 4.850 5.712 -3.950) 8.471 17.016 ( 1.840 -3.457 2.652) 4.730 17.075 ( 2.378 -2.986 -2.832) 4.753 17.431 ( 4.966 2.502 8.372) 10.050 17.584 ( 5.021 -0.137 -6.470) 8.190 17.866 ( 2.092 -0.886 3.886) 4.502 17.943 ( 1.590 -1.930 -3.864) 4.603 18.293 ( 0.515 2.033 1.307) 2.471 18.316 ( -1.154 1.230 -0.971) 1.946 18.525 ( -7.449 -3.437 3.322) 8.851 18.602 ( -5.782 -6.915 -4.285) 9.981 19.047 ( 0.793 7.268 2.054) 7.594 19.109 ( 0.292 9.408 -4.480) 10.424 19.607 ( 4.844 -3.742 4.095) 7.365 19.683 ( 7.191 -2.623 -3.956) 8.616 20.147 ( 2.348 3.192 5.565) 6.832 20.267 ( -2.930 2.455 -5.972) 7.091 20.384 ( 2.356 -0.287 2.350) 3.341 20.454 ( 1.219 -0.736 -4.736) 4.945 21.112 ( -1.383 -0.728 1.999) 2.537 21.132 ( -1.383 -1.054 0.124) 1.743 21.479 ( -7.815 -0.257 5.258) 9.423 21.575 ( -8.175 -2.365 -4.447) 9.602 ======================= Grid point 102 (39/45) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 8.884 3.283 6.464) 11.467 1.929 ( 8.215 2.186 0.501) 8.515 2.068 ( 3.842 2.389 1.207) 4.682 2.164 ( 6.210 1.429 -7.231) 9.638 2.473 ( -0.763 -2.218 5.507) 5.986 2.569 ( -2.626 -1.333 -2.536) 3.886 2.645 ( -1.354 -7.899 4.138) 9.019 2.738 ( 1.263 -6.676 -2.676) 7.302 2.922 ( -3.479 -0.601 2.007) 4.061 2.980 ( -2.715 1.252 2.410) 3.840 3.028 ( -0.471 -0.476 -2.415) 2.506 3.091 ( -2.263 -2.042 -3.986) 5.018 3.128 ( -2.423 1.658 1.017) 3.107 3.213 ( -2.444 0.771 -6.339) 6.838 3.344 ( -3.985 4.704 4.245) 7.485 3.437 ( -4.306 3.275 -3.574) 6.483 3.598 ( -1.189 0.509 0.403) 1.355 3.652 ( -1.158 -0.990 -3.178) 3.524 3.860 ( 3.718 -1.403 4.287) 5.845 3.937 ( 3.722 -2.622 -0.371) 4.568 4.045 ( 6.543 5.009 3.991) 9.157 4.143 ( 5.947 3.842 -3.729) 8.002 4.374 ( 0.541 0.175 0.785) 0.970 4.396 ( 1.110 1.995 -1.041) 2.509 4.578 ( 2.851 -0.844 5.033) 5.846 4.622 ( 1.554 -1.704 2.414) 3.339 4.757 ( 0.999 3.203 0.092) 3.357 4.875 ( -1.200 -0.316 -8.802) 8.889 5.267 ( -1.126 2.264 4.133) 4.845 5.317 ( 1.627 2.429 0.000) 2.923 5.341 ( -1.763 5.739 2.759) 6.607 5.423 ( -4.037 1.006 -4.820) 6.367 5.531 ( -1.485 0.315 3.471) 3.789 5.584 ( -1.204 0.382 -1.841) 2.233 5.715 ( -3.284 1.480 2.432) 4.346 5.785 ( -1.655 -0.499 -3.269) 3.698 5.939 ( 3.943 -4.335 1.137) 5.969 5.990 ( 2.858 -3.205 -2.890) 5.176 6.027 ( -3.049 -4.257 1.913) 5.575 6.081 ( -6.287 -4.739 -3.015) 8.431 7.232 ( 3.878 1.800 3.156) 5.314 7.269 ( 3.138 2.511 -0.197) 4.023 7.357 ( 1.089 -1.113 1.312) 2.037 7.383 ( 1.981 -0.738 -0.886) 2.292 7.567 ( -1.781 0.937 3.234) 3.809 7.615 ( -1.893 1.956 -1.692) 3.205 7.842 ( -2.982 -2.816 3.713) 5.533 7.919 ( -4.068 -4.066 -3.600) 6.786 8.264 ( -1.604 1.439 2.525) 3.319 8.308 ( -2.580 1.413 -1.723) 3.409 8.615 ( -2.701 -6.823 0.881) 7.391 8.638 ( -3.571 -5.826 -1.214) 6.940 9.374 ( 1.913 2.657 1.643) 3.663 9.398 ( 0.940 3.612 -0.715) 3.800 9.455 ( 1.499 2.851 1.938) 3.759 9.509 ( 1.478 2.982 -3.288) 4.679 9.877 ( 2.026 -0.729 1.888) 2.864 9.924 ( 1.450 -0.974 -1.913) 2.590 10.007 ( 2.165 -0.350 -0.843) 2.349 10.030 ( 1.700 -1.326 -2.723) 3.473 10.858 ( 4.383 4.745 0.834) 6.513 10.864 ( 4.342 4.824 0.294) 6.497 11.228 ( 3.244 -2.170 0.948) 4.016 11.260 ( 2.626 -2.493 -2.309) 4.295 12.036 ( 7.702 1.460 0.724) 7.873 12.051 ( 7.395 1.697 -0.605) 7.611 12.174 ( 3.741 -1.073 2.610) 4.686 12.216 ( 3.726 -2.318 -1.329) 4.585 12.484 ( -3.423 3.993 6.277) 8.190 12.574 ( -4.017 3.825 -2.935) 6.276 13.063 ( -0.593 -10.521 2.405) 10.809 13.107 ( -3.088 -9.690 -1.728) 10.316 13.682 ( -0.903 4.702 1.086) 4.910 13.700 ( -1.086 4.980 -0.625) 5.136 13.869 ( -4.263 0.994 3.258) 5.457 13.931 ( -4.983 0.266 -2.775) 5.710 14.571 ( -2.215 2.134 5.367) 6.186 14.645 ( -3.430 1.855 -1.205) 4.082 14.797 ( -4.774 -1.494 1.142) 5.131 14.904 ( -8.919 -2.556 -9.029) 12.946 15.782 ( 6.005 1.446 6.005) 8.614 15.886 ( 4.498 0.674 -3.286) 5.611 16.118 ( 1.560 -2.368 7.665) 8.172 16.282 ( 0.386 -4.213 -8.007) 9.055 16.645 ( 4.537 4.203 -0.327) 6.193 16.685 ( 3.401 5.694 -4.484) 8.006 17.083 ( 4.493 -3.353 3.666) 6.699 17.138 ( 3.585 -4.249 -1.574) 5.778 17.527 ( 4.138 2.187 7.110) 8.512 17.650 ( 1.190 -0.317 -4.560) 4.724 17.900 ( 1.445 -1.123 2.900) 3.429 17.965 ( 0.989 -0.489 -3.582) 3.748 18.295 ( -1.785 -1.798 1.148) 2.781 18.314 ( -1.136 -0.898 -0.603) 1.568 18.367 ( -4.792 -1.292 3.647) 6.159 18.459 ( -6.938 -5.507 -5.141) 10.242 19.067 ( 1.309 6.865 1.787) 7.214 19.111 ( 0.245 8.971 -2.717) 9.377 19.666 ( 1.121 -5.014 5.259) 7.352 19.784 ( 1.110 -5.927 -6.474) 8.848 20.216 ( 4.339 1.809 1.638) 4.978 20.245 ( 2.076 2.474 -1.322) 3.490 20.420 ( 0.691 0.560 1.596) 1.827 20.467 ( -0.385 -0.579 -3.123) 3.200 21.084 ( -0.894 0.345 2.985) 3.135 21.110 ( -0.812 0.142 0.252) 0.862 21.343 ( -5.349 0.088 2.846) 6.059 21.414 ( -7.174 -1.389 -4.048) 8.354 ======================= Grid point 103 (40/45) ======================= q-point: ( 0.44 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( -1.349 4.726 3.226) 5.879 1.907 ( -3.979 4.389 1.762) 6.181 2.231 ( 7.688 -2.325 0.227) 8.034 2.296 ( 3.330 -2.160 -5.874) 7.089 2.502 ( 3.441 0.393 -0.196) 3.469 2.534 ( 4.324 -1.781 -1.686) 4.971 2.636 ( -4.145 -3.717 2.695) 6.185 2.715 ( -6.011 -3.879 -2.851) 7.701 2.881 ( 0.955 -3.206 4.881) 5.917 2.910 ( -2.251 -0.944 0.979) 2.630 2.993 ( -0.410 -3.255 -0.372) 3.302 3.026 ( -2.794 -4.267 -3.338) 6.096 3.119 ( 1.592 3.712 4.609) 6.129 3.223 ( -4.584 7.283 6.541) 10.809 3.287 ( 5.081 6.057 -6.699) 10.363 3.402 ( -2.944 6.296 -6.994) 9.860 3.584 ( 2.148 1.253 3.234) 4.080 3.651 ( -0.604 1.152 0.399) 1.361 3.826 ( -1.962 -0.762 -3.201) 3.831 3.898 ( -5.810 -1.423 -6.466) 8.809 4.239 ( 8.114 -0.802 3.409) 8.838 4.275 ( 6.082 -0.404 0.610) 6.126 4.362 ( -1.897 0.221 3.188) 3.716 4.397 ( -2.862 1.910 -0.088) 3.442 4.650 ( 3.442 -3.301 3.795) 6.095 4.665 ( 2.442 -3.574 3.493) 5.562 4.812 ( 5.070 0.445 1.197) 5.229 4.895 ( 0.172 0.138 -4.916) 4.921 5.198 ( -1.967 3.848 4.546) 6.272 5.252 ( -6.408 3.396 0.707) 7.286 5.381 ( 4.123 2.746 1.218) 5.101 5.426 ( 3.546 3.780 -2.688) 5.838 5.473 ( -4.275 0.353 2.118) 4.784 5.522 ( -4.945 0.122 -1.653) 5.215 5.672 ( 0.501 2.088 -1.570) 2.660 5.720 ( -3.798 1.022 -5.754) 6.970 5.967 ( 0.197 -3.252 0.397) 3.282 5.977 ( -1.067 -2.814 -0.296) 3.024 6.041 ( 1.955 -5.819 0.343) 6.148 6.057 ( 0.413 -5.361 -1.023) 5.474 7.294 ( 2.041 2.799 2.305) 4.160 7.311 ( 0.544 3.432 0.801) 3.566 7.411 ( 3.651 -1.035 2.332) 4.454 7.445 ( 2.483 -1.480 -1.054) 3.076 7.517 ( -1.996 1.461 2.771) 3.714 7.551 ( -3.483 1.031 -1.045) 3.780 7.803 ( -0.299 -2.535 1.092) 2.776 7.838 ( -3.369 -3.158 -2.186) 5.109 8.246 ( -0.042 1.908 1.331) 2.327 8.263 ( -1.654 1.719 -0.354) 2.411 8.578 ( -0.804 -5.724 -0.082) 5.781 8.586 ( -1.518 -5.490 -0.789) 5.751 9.406 ( 0.963 3.631 1.699) 4.123 9.412 ( 0.312 3.970 1.017) 4.110 9.490 ( 1.834 3.384 0.285) 3.860 9.519 ( -0.628 3.319 -2.333) 4.105 9.914 ( 1.578 -1.237 0.824) 2.168 9.935 ( -0.337 -1.322 -0.799) 1.581 10.040 ( 1.048 -0.674 -2.000) 2.357 10.050 ( 0.152 -1.071 -2.610) 2.825 10.916 ( 1.440 4.154 0.838) 4.476 10.919 ( 1.170 4.232 0.561) 4.426 11.275 ( 1.463 -2.681 0.225) 3.063 11.288 ( 0.256 -2.784 -1.100) 3.005 12.164 ( 4.305 0.371 1.480) 4.568 12.181 ( 4.453 0.482 0.729) 4.538 12.221 ( 0.901 0.055 1.049) 1.384 12.258 ( -0.481 -0.708 -1.699) 1.902 12.451 ( 0.667 4.451 2.981) 5.398 12.496 ( -3.250 4.242 -1.545) 5.562 13.050 ( -0.295 -10.899 1.591) 11.019 13.062 ( -1.404 -10.486 0.518) 10.593 13.697 ( 2.443 4.406 2.059) 5.443 13.726 ( 2.544 3.571 -0.432) 4.406 13.782 ( -3.567 2.306 2.011) 4.700 13.826 ( -5.009 1.538 -1.952) 5.592 14.556 ( 0.717 1.294 3.480) 3.781 14.587 ( -2.109 1.058 1.006) 2.565 14.735 ( -1.207 -1.571 -3.279) 3.831 14.764 ( -4.325 -1.756 -6.411) 7.930 15.887 ( 4.034 1.601 5.577) 7.067 15.935 ( -0.162 1.662 2.443) 2.959 16.166 ( 3.532 -2.773 0.535) 4.523 16.246 ( -3.477 -3.164 -5.924) 7.563 16.721 ( 2.393 4.774 -1.454) 5.534 16.734 ( 1.098 5.006 -2.900) 5.888 17.170 ( 3.154 -5.105 2.551) 6.520 17.193 ( 1.050 -6.013 0.263) 6.109 17.605 ( 3.456 3.322 3.150) 5.736 17.651 ( -0.865 2.148 -1.109) 2.567 17.930 ( 1.635 -1.186 1.051) 2.277 17.968 ( -1.345 0.010 -2.744) 3.056 18.211 ( -2.304 0.829 2.006) 3.165 18.239 ( -4.073 -0.382 -0.802) 4.169 18.366 ( 0.703 -5.319 -0.085) 5.366 18.378 ( -1.123 -5.379 -1.308) 5.648 19.097 ( 1.321 7.623 1.117) 7.816 19.114 ( -0.262 8.608 -0.532) 8.629 19.687 ( 1.714 -6.100 0.995) 6.414 19.744 ( -3.441 -6.573 -4.549) 8.703 20.314 ( 4.747 1.032 1.499) 5.084 20.328 ( 4.416 0.531 0.491) 4.475 20.405 ( -1.871 1.150 0.219) 2.207 20.430 ( -3.128 0.164 -1.873) 3.650 21.083 ( 0.663 1.594 2.719) 3.221 21.097 ( -0.558 1.463 1.250) 2.004 21.270 ( -1.440 -1.007 -0.075) 1.759 21.296 ( -3.928 -1.371 -2.519) 4.863 ======================= Grid point 108 (41/45) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 0.000 18.018 15.024) 23.460 1.752 ( 0.000 17.741 19.361) 26.261 1.879 ( 0.000 5.262 -10.228) 11.502 2.097 ( 0.000 8.213 -9.398) 12.481 2.195 ( 0.000 -10.775 10.404) 14.978 2.222 ( 0.000 -7.122 0.222) 7.126 2.393 ( 0.000 -8.111 -5.988) 10.082 2.535 ( 0.000 -15.803 -12.058) 19.878 2.785 ( 0.000 13.235 21.155) 24.954 2.954 ( 0.000 -3.314 3.339) 4.705 3.241 ( 0.000 1.772 -2.802) 3.315 3.250 ( 0.000 -0.656 0.509) 0.830 3.394 ( 0.000 5.876 4.844) 7.615 3.454 ( 0.000 2.765 4.405) 5.201 3.532 ( 0.000 -6.771 -4.022) 7.875 3.559 ( 0.000 0.448 -5.140) 5.159 3.663 ( 0.000 3.287 0.394) 3.311 3.736 ( 0.000 6.587 -5.029) 8.287 3.833 ( 0.000 -5.207 0.324) 5.217 3.934 ( 0.000 -5.174 -4.941) 7.154 4.013 ( 0.000 5.105 -1.292) 5.265 4.116 ( 0.000 1.377 -3.718) 3.964 4.264 ( 0.000 -5.809 -1.737) 6.063 4.296 ( 0.000 -7.087 0.464) 7.102 4.411 ( 0.000 4.319 4.168) 6.002 4.544 ( 0.000 -5.327 -6.909) 8.725 4.677 ( 0.000 1.647 -1.644) 2.327 4.768 ( 0.000 -3.841 -7.914) 8.797 5.314 ( 0.000 3.777 3.817) 5.370 5.340 ( 0.000 2.021 3.163) 3.753 5.370 ( 0.000 0.075 0.540) 0.545 5.441 ( 0.000 -4.476 -3.531) 5.701 5.592 ( 0.000 1.368 -0.331) 1.408 5.603 ( 0.000 0.921 -1.248) 1.551 5.702 ( 0.000 3.730 0.879) 3.833 5.742 ( 0.000 1.138 -1.835) 2.159 6.041 ( 0.000 4.620 4.311) 6.319 6.065 ( 0.000 3.759 2.011) 4.263 6.239 ( 0.000 -2.578 0.409) 2.610 6.259 ( 0.000 -3.410 -1.245) 3.631 7.187 ( 0.000 -0.380 1.599) 1.644 7.197 ( 0.000 -0.974 0.419) 1.060 7.404 ( 0.000 -0.227 1.250) 1.271 7.418 ( 0.000 -1.758 -0.199) 1.769 7.569 ( 0.000 0.773 1.478) 1.668 7.596 ( 0.000 -0.760 -1.121) 1.355 7.771 ( 0.000 -2.727 1.529) 3.126 7.794 ( 0.000 -4.285 -0.870) 4.373 8.448 ( 0.000 6.156 5.089) 7.988 8.560 ( 0.000 4.405 -5.633) 7.151 8.618 ( 0.000 -7.710 2.774) 8.194 8.691 ( 0.000 -6.360 -4.219) 7.632 9.390 ( 0.000 3.011 2.124) 3.684 9.424 ( 0.000 2.946 -1.134) 3.157 9.447 ( 0.000 -1.980 2.080) 2.872 9.481 ( 0.000 -2.188 -1.119) 2.457 9.746 ( 0.000 3.565 2.467) 4.336 9.803 ( 0.000 2.528 -2.914) 3.858 9.830 ( 0.000 -3.901 -0.010) 3.901 9.853 ( 0.000 -1.962 -2.283) 3.011 10.647 ( 0.000 5.412 -0.379) 5.425 10.655 ( 0.000 5.378 -1.051) 5.480 10.846 ( 0.000 -3.135 1.554) 3.499 10.882 ( 0.000 -5.637 -2.008) 5.984 11.796 ( 0.000 1.487 0.408) 1.542 11.807 ( 0.000 0.714 -0.540) 0.895 11.921 ( 0.000 0.760 1.520) 1.699 11.957 ( 0.000 -2.486 -1.932) 3.149 12.593 ( 0.000 0.581 8.943) 8.962 12.639 ( 0.000 -3.813 6.324) 7.385 13.126 ( 0.000 2.946 -1.684) 3.393 13.214 ( 0.000 -4.629 -8.730) 9.881 13.980 ( 0.000 2.885 6.634) 7.234 14.026 ( 0.000 -1.000 3.287) 3.436 14.279 ( 0.000 1.137 -1.534) 1.909 14.287 ( 0.000 0.513 -1.575) 1.657 14.622 ( 0.000 3.868 0.717) 3.934 14.667 ( 0.000 -0.070 -3.228) 3.228 15.157 ( 0.000 -1.405 -1.953) 2.406 15.163 ( 0.000 -2.124 -2.412) 3.214 15.688 ( 0.000 3.292 4.524) 5.595 15.772 ( 0.000 -0.705 -2.218) 2.328 15.842 ( 0.000 -4.539 1.567) 4.802 15.906 ( 0.000 -6.722 -3.415) 7.539 16.458 ( 0.000 1.892 1.010) 2.145 16.470 ( 0.000 0.679 -0.237) 0.720 16.923 ( 0.000 -1.092 -0.243) 1.119 16.926 ( 0.000 -1.374 -0.564) 1.485 17.423 ( 0.000 2.424 5.108) 5.654 17.471 ( 0.000 -1.738 0.206) 1.750 17.791 ( 0.000 2.534 0.594) 2.603 17.838 ( 0.000 -1.524 -4.118) 4.391 18.483 ( 0.000 4.938 1.930) 5.302 18.525 ( 0.000 1.808 -2.114) 2.782 18.592 ( 0.000 -0.459 1.082) 1.175 18.611 ( 0.000 -1.423 -0.725) 1.597 19.161 ( 0.000 9.695 4.613) 10.737 19.266 ( 0.000 10.098 -5.400) 11.451 19.368 ( 0.000 -7.739 4.356) 8.881 19.461 ( 0.000 -6.845 -4.313) 8.091 20.194 ( 0.000 5.037 6.012) 7.843 20.263 ( 0.000 -0.852 1.481) 1.708 20.397 ( 0.000 0.861 -5.938) 6.000 20.424 ( 0.000 -1.033 -7.030) 7.105 21.125 ( 0.000 -0.049 1.741) 1.742 21.141 ( 0.000 -1.441 0.361) 1.485 21.655 ( 0.000 -1.801 1.841) 2.576 21.677 ( 0.000 -3.500 -0.387) 3.521 ======================= Grid point 109 (42/45) ======================= q-point: ( 0.11 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 5.389 18.392 13.436) 23.406 1.767 ( 3.255 15.738 15.110) 22.059 1.978 ( 7.270 6.004 -6.128) 11.245 2.109 ( -0.379 -1.204 -2.399) 2.711 2.216 ( 0.778 -5.784 -0.611) 5.868 2.232 ( 3.979 -5.196 5.962) 8.853 2.376 ( 0.220 -10.174 -6.372) 12.007 2.538 ( 1.351 -15.118 -11.858) 19.261 2.864 ( 5.387 8.245 14.693) 17.688 2.972 ( 1.438 -2.050 3.451) 4.264 3.195 ( -3.690 2.055 -0.156) 4.227 3.233 ( -1.612 -0.814 -2.811) 3.341 3.392 ( -3.945 0.599 5.448) 6.753 3.423 ( -0.840 5.664 1.695) 5.972 3.476 ( -3.085 0.744 -1.784) 3.640 3.581 ( -0.527 -1.922 -7.063) 7.338 3.653 ( 0.350 2.695 2.715) 3.841 3.739 ( -0.558 5.460 -1.884) 5.803 3.820 ( -1.371 -4.449 1.077) 4.778 3.892 ( -3.999 -2.453 -2.049) 5.120 4.043 ( 3.179 4.462 -5.023) 7.433 4.086 ( -1.695 2.219 -3.030) 4.121 4.267 ( 1.053 -4.512 1.246) 4.797 4.308 ( 1.318 -5.531 -1.329) 5.839 4.455 ( 3.810 3.373 2.690) 5.756 4.585 ( 3.154 -3.197 -8.170) 9.323 4.700 ( 1.867 -0.420 -0.013) 1.914 4.779 ( 0.658 -4.173 -6.383) 7.655 5.293 ( -0.792 4.934 3.574) 6.144 5.335 ( -0.214 2.122 0.114) 2.136 5.401 ( 2.650 -2.244 1.461) 3.767 5.433 ( 0.784 -4.607 -1.021) 4.783 5.617 ( 1.601 3.920 2.718) 5.032 5.676 ( 3.124 -1.394 1.270) 3.649 5.687 ( 0.024 4.830 -2.241) 5.325 5.744 ( 0.676 0.593 -3.007) 3.139 6.004 ( -3.469 4.944 4.225) 7.371 6.044 ( -2.385 3.061 1.489) 4.156 6.167 ( -6.590 -2.937 0.453) 7.229 6.213 ( -4.622 -5.339 -3.101) 7.712 7.177 ( -0.322 0.849 2.690) 2.839 7.203 ( 0.541 -1.027 0.247) 1.187 7.366 ( -3.042 -1.295 0.327) 3.323 7.378 ( -2.418 -2.029 -0.670) 3.227 7.598 ( 2.092 2.587 2.504) 4.164 7.629 ( 2.572 1.065 -0.294) 2.799 7.788 ( 1.286 -3.129 1.470) 3.688 7.826 ( 2.264 -5.487 -2.040) 6.276 8.427 ( -2.041 5.953 4.583) 7.785 8.515 ( -3.795 3.767 -3.374) 6.322 8.599 ( -2.264 -6.660 1.870) 7.279 8.657 ( -3.118 -6.602 -3.221) 7.981 9.374 ( -0.372 2.789 2.535) 3.787 9.419 ( -0.674 0.854 -0.786) 1.343 9.434 ( 0.199 0.088 0.515) 0.559 9.472 ( -0.149 -1.320 -1.995) 2.397 9.785 ( 3.083 3.004 1.995) 4.744 9.836 ( 2.596 2.022 -2.517) 4.143 9.860 ( 2.447 -3.425 -0.134) 4.212 9.885 ( 2.483 -2.196 -2.076) 3.911 10.725 ( 6.699 5.518 -0.243) 8.683 10.729 ( 6.587 5.494 -0.528) 8.593 10.933 ( 7.150 -3.107 0.632) 7.822 10.958 ( 6.522 -4.974 -1.778) 8.392 11.834 ( 3.665 2.048 0.642) 4.247 11.849 ( 3.996 1.126 -0.831) 4.234 11.947 ( 2.621 -0.303 1.461) 3.016 11.980 ( 2.334 -2.908 -1.666) 4.084 12.605 ( 1.047 1.070 8.839) 8.965 12.651 ( 1.174 -3.158 6.155) 7.017 13.071 ( -5.111 2.302 -1.712) 5.861 13.159 ( -5.158 -5.260 -8.734) 11.426 13.942 ( -3.960 3.490 7.073) 8.825 14.001 ( -2.701 -1.724 5.200) 6.108 14.096 ( -11.578 3.807 -3.020) 12.557 14.151 ( -9.084 -1.343 -4.565) 10.255 14.696 ( 2.790 2.974 2.254) 4.659 14.724 ( 2.866 0.851 -0.625) 3.054 15.092 ( -5.953 -0.340 -0.693) 6.002 15.136 ( -3.850 -4.323 -5.030) 7.669 15.691 ( 0.307 5.073 5.338) 7.370 15.790 ( -1.742 1.726 -3.069) 3.928 15.857 ( 6.048 -5.163 2.740) 8.411 15.948 ( 4.884 -7.778 -4.849) 10.385 16.535 ( 5.613 2.067 0.946) 6.056 16.547 ( 7.191 1.301 -0.097) 7.309 16.928 ( 0.252 -1.071 0.090) 1.104 16.950 ( 1.607 -2.750 -2.175) 3.857 17.447 ( 2.578 3.716 4.879) 6.653 17.503 ( 3.311 -1.153 -0.593) 3.556 17.808 ( 1.273 1.380 1.244) 2.252 17.855 ( 1.253 -2.347 -3.218) 4.175 18.434 ( -3.799 5.176 1.378) 6.566 18.462 ( -4.798 3.965 -1.375) 6.374 18.545 ( -4.138 -3.172 1.454) 5.413 18.574 ( -3.792 -4.094 -1.353) 5.742 19.197 ( 2.021 8.677 4.275) 9.882 19.277 ( 0.394 6.383 -2.545) 6.882 19.421 ( 4.839 -4.119 1.572) 6.546 19.490 ( 3.486 -5.709 -4.233) 7.916 20.215 ( 1.407 5.213 6.337) 8.326 20.300 ( 2.772 -1.955 2.960) 4.502 20.373 ( -1.920 1.862 -7.162) 7.645 20.416 ( -0.248 -1.505 -6.832) 7.001 21.116 ( -0.764 -0.247 1.691) 1.872 21.128 ( -1.081 -1.323 0.722) 1.855 21.602 ( -4.671 -0.462 2.037) 5.116 21.635 ( -4.128 -3.305 -1.251) 5.434 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.22 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 5.928 13.429 11.393) 18.582 1.906 ( 7.982 12.099 5.520) 15.510 2.034 ( -0.185 -2.036 0.979) 2.266 2.144 ( 1.617 -4.752 -2.589) 5.648 2.273 ( 7.044 -4.022 4.793) 9.422 2.355 ( 6.532 -3.757 3.484) 8.302 2.460 ( 6.942 -6.162 -8.190) 12.379 2.583 ( 2.098 -10.059 -10.622) 14.779 2.946 ( 2.538 3.385 6.837) 8.040 3.007 ( 1.449 -1.743 2.315) 3.240 3.107 ( -4.465 4.564 2.819) 6.980 3.184 ( -3.822 -1.716 -2.006) 4.645 3.259 ( -6.824 0.665 0.635) 6.885 3.308 ( -8.323 -1.295 -3.142) 8.990 3.453 ( -3.204 3.995 -3.053) 5.962 3.521 ( -4.703 -3.900 -7.716) 9.842 3.652 ( -1.257 4.007 4.049) 5.833 3.720 ( -0.624 6.444 -1.058) 6.560 3.797 ( -0.144 -5.369 3.930) 6.655 3.839 ( 0.777 -0.933 0.481) 1.306 4.088 ( 2.836 6.243 1.404) 6.999 4.141 ( 5.298 3.861 -4.206) 7.789 4.310 ( 2.689 -1.902 3.521) 4.821 4.355 ( 2.966 -2.797 0.101) 4.078 4.546 ( 4.462 3.095 0.061) 5.431 4.637 ( 1.786 2.625 -5.644) 6.475 4.743 ( 2.188 -3.366 -1.049) 4.150 4.786 ( 0.094 -5.976 -4.094) 7.245 5.302 ( 1.173 4.481 3.194) 5.627 5.343 ( 0.649 2.692 -0.422) 2.801 5.441 ( 0.360 -3.230 1.565) 3.607 5.457 ( 0.374 -3.192 0.023) 3.214 5.627 ( 0.034 6.825 4.144) 7.985 5.678 ( 0.567 4.609 -0.320) 4.654 5.740 ( 1.490 -2.216 -0.019) 2.670 5.769 ( 1.077 -0.831 -2.395) 2.755 5.907 ( -5.665 3.540 2.633) 7.180 5.958 ( -5.333 0.684 -0.702) 5.423 6.019 ( -6.091 -3.785 0.191) 7.174 6.085 ( -7.027 -7.005 -4.760) 11.004 7.195 ( 2.399 1.699 3.665) 4.698 7.229 ( 2.224 -0.796 1.026) 2.576 7.326 ( -0.326 -0.477 -0.356) 0.679 7.345 ( -0.500 -1.740 -1.512) 2.358 7.632 ( 0.856 3.809 3.432) 5.198 7.678 ( 1.777 2.108 -0.562) 2.814 7.799 ( -0.853 -3.397 1.507) 3.812 7.851 ( -0.402 -6.003 -3.064) 6.752 8.372 ( -2.984 4.909 3.927) 6.959 8.431 ( -3.916 3.257 -0.995) 5.189 8.529 ( -3.812 -5.689 1.227) 6.957 8.578 ( -4.181 -6.580 -2.756) 8.268 9.394 ( 1.984 2.755 2.726) 4.354 9.430 ( 1.741 0.648 1.022) 2.120 9.457 ( 1.900 1.505 -1.277) 2.740 9.494 ( 2.284 -0.776 -3.130) 3.952 9.848 ( 2.638 2.451 1.208) 3.798 9.886 ( 2.057 1.219 -1.666) 2.915 9.917 ( 2.856 -2.917 -0.811) 4.162 9.936 ( 2.423 -2.618 -1.852) 4.019 10.873 ( 6.911 5.748 0.544) 9.005 10.881 ( 7.165 5.668 -0.316) 9.141 11.075 ( 5.796 -2.942 0.294) 6.507 11.097 ( 5.867 -4.298 -1.900) 7.517 11.940 ( 6.438 2.846 0.929) 7.100 11.960 ( 6.504 2.275 -1.051) 6.970 12.028 ( 5.104 -2.100 1.466) 5.710 12.054 ( 4.776 -3.386 -1.077) 5.953 12.623 ( 0.241 3.388 8.550) 9.200 12.680 ( 1.302 -0.685 4.588) 4.819 12.943 ( -6.495 -1.236 -1.716) 6.830 13.021 ( -7.534 -6.924 -7.361) 12.605 13.832 ( -5.287 3.548 4.468) 7.778 13.873 ( -6.938 0.791 2.147) 7.305 13.963 ( -3.511 1.910 -0.527) 4.031 14.012 ( -4.875 -1.755 -3.618) 6.319 14.694 ( -2.380 3.380 5.008) 6.494 14.738 ( -1.566 0.142 1.832) 2.414 14.929 ( -8.799 1.115 -1.816) 9.053 15.003 ( -8.376 -4.970 -7.821) 12.491 15.726 ( 3.570 3.765 5.305) 7.421 15.794 ( 2.513 -1.382 0.056) 2.869 16.005 ( 6.977 -0.120 0.925) 7.039 16.083 ( 6.810 -6.148 -5.386) 10.638 16.655 ( 5.642 5.211 2.921) 8.218 16.711 ( 8.036 2.444 -1.777) 8.585 16.920 ( -0.591 -2.462 0.351) 2.556 16.981 ( 1.555 -5.490 -4.823) 7.471 17.529 ( 4.973 5.585 5.239) 9.131 17.601 ( 5.592 0.140 -1.442) 5.777 17.822 ( -0.141 -1.200 2.120) 2.440 17.871 ( 0.218 -4.313 -2.331) 4.907 18.362 ( -2.896 3.790 0.309) 4.779 18.368 ( -3.992 3.538 -0.201) 5.338 18.448 ( -4.948 -3.484 1.011) 6.135 18.474 ( -5.350 -5.082 -1.518) 7.533 19.214 ( 0.230 7.283 3.557) 8.108 19.276 ( -0.123 3.963 -2.056) 4.466 19.524 ( 4.009 -1.915 1.775) 4.784 19.589 ( 4.608 -5.553 -4.306) 8.403 20.230 ( 0.309 3.989 4.263) 5.847 20.293 ( -2.437 -1.177 -0.424) 2.739 20.392 ( 2.938 1.537 -2.327) 4.051 20.430 ( 1.424 -1.528 -4.646) 5.094 21.100 ( -0.673 -0.124 1.903) 2.022 21.109 ( -0.505 -0.892 1.087) 1.494 21.484 ( -6.487 0.883 1.448) 6.705 21.520 ( -6.680 -2.374 -2.091) 7.391 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 6.447 5.323 6.277) 10.455 2.008 ( 2.235 1.550 -0.771) 2.827 2.086 ( 4.215 0.838 4.346) 6.112 2.163 ( 1.890 -2.903 -2.983) 4.572 2.426 ( 6.073 0.046 5.419) 8.139 2.485 ( 5.104 -4.480 4.610) 8.208 2.558 ( 0.295 -0.545 -6.543) 6.572 2.609 ( 1.877 -4.579 -6.643) 8.284 2.935 ( -5.022 1.631 3.459) 6.312 2.978 ( -3.343 -1.990 2.015) 4.381 3.054 ( -4.081 2.635 -1.664) 5.135 3.078 ( -6.019 1.227 -2.672) 6.699 3.157 ( -1.447 0.908 2.529) 3.052 3.202 ( 1.664 -2.370 1.688) 3.352 3.374 ( -0.832 0.220 -6.926) 6.979 3.448 ( -0.052 -4.508 -9.295) 10.331 3.639 ( -0.985 6.284 4.131) 7.584 3.707 ( -1.175 5.884 -0.833) 6.058 3.803 ( -0.100 -4.465 2.099) 4.935 3.867 ( 0.119 -5.074 -1.937) 5.432 4.182 ( 4.972 7.043 4.882) 9.908 4.237 ( 3.942 3.343 -0.004) 5.169 4.359 ( 1.396 -1.255 4.890) 5.238 4.406 ( 1.700 -2.794 1.365) 3.543 4.612 ( 2.340 5.898 0.509) 6.366 4.666 ( 0.577 4.681 -2.779) 5.474 4.766 ( -0.222 -2.694 -0.347) 2.725 4.810 ( 2.756 -5.875 -5.073) 8.237 5.304 ( -1.435 2.601 3.987) 4.972 5.344 ( -0.357 0.298 0.618) 0.773 5.415 ( -3.166 -0.451 -0.129) 3.201 5.431 ( -1.743 -1.119 -1.375) 2.486 5.627 ( -0.406 7.935 2.048) 8.205 5.652 ( -2.790 5.853 -0.386) 6.495 5.748 ( -0.821 -0.019 0.431) 0.928 5.768 ( -0.591 -1.506 -0.744) 1.781 5.846 ( 0.842 -3.071 2.327) 3.944 5.898 ( -1.244 -4.249 -0.687) 4.481 5.933 ( -2.202 -3.346 -2.537) 4.742 5.961 ( -4.324 -4.964 -4.017) 7.712 7.271 ( 4.393 1.556 3.848) 6.044 7.295 ( 4.109 -0.487 2.549) 4.860 7.347 ( 1.725 0.386 -1.188) 2.129 7.362 ( 2.159 -0.977 -1.496) 2.803 7.626 ( -1.483 4.653 3.223) 5.852 7.683 ( -1.858 4.071 -2.221) 4.996 7.751 ( -2.854 -5.009 2.371) 6.234 7.807 ( -3.382 -5.799 -2.829) 7.285 8.323 ( -1.516 4.106 3.102) 5.365 8.364 ( -2.488 3.065 -0.272) 3.957 8.468 ( -2.000 -5.509 0.420) 5.876 8.503 ( -2.961 -5.954 -2.298) 7.036 9.443 ( 2.580 3.185 2.640) 4.876 9.474 ( 2.227 1.794 0.719) 2.948 9.504 ( 2.344 1.993 -0.139) 3.080 9.546 ( 2.252 -0.372 -3.082) 3.835 9.887 ( 1.228 2.093 1.081) 2.656 9.917 ( 0.842 0.574 -0.920) 1.373 9.969 ( 2.032 -2.759 -1.890) 3.913 9.980 ( 1.748 -2.878 -2.157) 3.999 10.986 ( 3.963 6.074 0.891) 7.308 10.996 ( 3.936 6.046 -0.117) 7.215 11.158 ( 2.443 -3.739 0.423) 4.486 11.179 ( 2.209 -4.681 -1.621) 5.424 12.079 ( 6.520 2.355 1.112) 7.021 12.096 ( 6.313 2.040 -0.367) 6.645 12.140 ( 5.204 -1.757 1.240) 5.630 12.161 ( 5.163 -2.604 -0.514) 5.806 12.604 ( -1.752 7.135 6.360) 9.717 12.682 ( -1.685 4.969 -0.341) 5.258 12.834 ( -3.704 -8.781 0.832) 9.566 12.891 ( -4.561 -9.277 -3.711) 10.983 13.765 ( -1.215 2.755 1.869) 3.544 13.782 ( -1.990 1.649 0.449) 2.623 13.894 ( -3.231 1.454 0.883) 3.652 13.925 ( -3.865 -0.993 -1.877) 4.410 14.629 ( -3.119 2.981 5.634) 7.096 14.674 ( -3.938 -0.274 3.654) 5.379 14.777 ( -5.519 0.785 -4.619) 7.240 14.834 ( -7.352 -3.570 -7.921) 11.381 15.826 ( 5.600 2.517 5.391) 8.170 15.878 ( 5.083 -1.769 1.780) 5.669 16.103 ( 2.192 1.673 0.707) 2.847 16.179 ( 1.933 -4.785 -5.477) 7.525 16.763 ( 4.921 6.838 2.336) 8.742 16.840 ( 3.645 7.557 -4.939) 9.735 16.942 ( 3.366 -7.754 2.812) 8.908 17.021 ( 2.133 -7.086 -4.638) 8.733 17.627 ( 4.286 6.564 4.857) 9.222 17.702 ( 3.687 4.131 -2.074) 5.913 17.816 ( 0.279 -5.270 3.478) 6.321 17.881 ( 1.113 -6.584 -2.718) 7.210 18.292 ( -3.733 1.567 1.116) 4.200 18.310 ( -2.461 0.563 -0.561) 2.586 18.348 ( -4.831 -0.655 0.437) 4.895 18.373 ( -4.193 -2.789 -1.697) 5.314 19.232 ( 1.771 7.443 2.916) 8.187 19.287 ( 1.341 4.982 -2.334) 5.663 19.552 ( -1.069 -3.151 2.679) 4.272 19.629 ( -1.154 -7.634 -4.625) 9.000 20.258 ( 2.837 1.817 1.808) 3.823 20.279 ( 1.570 0.237 -0.139) 1.594 20.435 ( 0.914 0.813 -0.797) 1.460 20.452 ( 0.264 -0.758 -2.416) 2.546 21.097 ( 0.541 0.772 2.428) 2.604 21.110 ( 0.570 -0.286 1.187) 1.347 21.351 ( -6.198 0.798 0.310) 6.257 21.378 ( -6.761 -1.669 -2.315) 7.338 ======================= Grid point 112 (45/45) ======================= q-point: ( 0.44 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 1.176 4.646 5.672) 7.425 2.018 ( -1.002 4.070 4.778) 6.356 2.174 ( 4.453 -1.623 -2.122) 5.193 2.223 ( 1.303 -4.326 -5.549) 7.156 2.510 ( 3.223 -0.094 -0.046) 3.224 2.522 ( 1.495 0.560 -0.328) 1.630 2.559 ( -0.434 -1.415 -1.004) 1.788 2.615 ( -2.920 -4.553 -4.244) 6.876 2.856 ( -1.189 0.835 2.030) 2.497 2.905 ( -2.720 -2.571 -1.191) 3.927 2.914 ( -4.578 0.001 0.426) 4.598 2.952 ( -5.072 -2.598 -2.234) 6.121 3.242 ( 7.775 6.475 8.293) 13.082 3.330 ( 4.441 0.544 7.932) 9.107 3.422 ( 3.576 4.930 -6.134) 8.644 3.484 ( 0.077 0.366 -4.153) 4.170 3.626 ( 1.522 3.101 0.807) 3.547 3.670 ( -1.370 2.904 -1.887) 3.724 3.759 ( -2.990 -4.597 -2.338) 5.961 3.815 ( -4.998 -5.805 -4.862) 9.073 4.263 ( 3.257 3.079 4.001) 6.008 4.297 ( 1.147 1.964 1.821) 2.913 4.363 ( 0.219 -1.249 2.544) 2.842 4.403 ( -2.207 -2.949 -0.228) 3.691 4.655 ( 1.225 4.247 1.913) 4.817 4.670 ( 0.301 5.345 0.643) 5.391 4.782 ( 2.684 -3.277 0.987) 4.349 4.840 ( -1.064 -5.634 -3.745) 6.848 5.279 ( -0.009 3.342 3.103) 4.560 5.312 ( -2.993 1.479 1.366) 3.607 5.372 ( 0.891 -1.081 -0.884) 1.657 5.403 ( -1.566 -2.593 -2.715) 4.067 5.616 ( -0.161 7.992 0.970) 8.052 5.623 ( -0.499 7.240 0.547) 7.278 5.722 ( -0.479 1.598 -0.830) 1.863 5.746 ( -2.090 0.405 -2.465) 3.257 5.873 ( 1.192 -5.003 1.129) 5.265 5.886 ( 0.314 -5.520 1.059) 5.630 5.911 ( -0.322 -3.717 -2.462) 4.470 5.922 ( -0.707 -5.235 -2.139) 5.699 7.347 ( 2.646 1.658 3.030) 4.351 7.365 ( 1.314 0.502 2.532) 2.896 7.392 ( 2.691 0.009 0.241) 2.702 7.411 ( 1.537 -1.389 -0.400) 2.110 7.590 ( -1.013 5.342 1.315) 5.594 7.614 ( -3.239 4.881 -1.116) 5.964 7.716 ( -0.566 -5.334 0.728) 5.413 7.739 ( -2.719 -5.742 -1.428) 6.512 8.312 ( 0.349 4.227 1.503) 4.500 8.329 ( -1.146 4.007 0.078) 4.168 8.444 ( -0.357 -5.854 -0.282) 5.872 8.457 ( -1.555 -5.797 -1.373) 6.157 9.491 ( 1.813 3.647 2.058) 4.564 9.505 ( 0.500 3.581 0.887) 3.723 9.547 ( 1.854 1.126 0.031) 2.169 9.570 ( -0.075 0.296 -1.856) 1.881 9.906 ( 0.811 1.132 1.066) 1.754 9.920 ( -0.428 0.356 0.220) 0.598 9.997 ( 0.810 -2.722 -3.050) 4.168 10.002 ( 0.371 -2.808 -3.011) 4.134 11.040 ( 1.457 6.610 0.815) 6.817 11.046 ( 0.982 6.718 0.295) 6.796 11.188 ( 0.791 -5.220 0.074) 5.280 11.198 ( -0.056 -5.469 -0.859) 5.537 12.184 ( 3.416 1.372 1.543) 3.991 12.203 ( 3.244 1.301 0.759) 3.576 12.212 ( 1.836 -0.753 0.786) 2.134 12.237 ( 1.339 -1.370 -0.496) 1.979 12.584 ( 0.464 7.995 2.411) 8.364 12.624 ( -2.997 7.564 -1.538) 8.280 12.797 ( -0.120 -11.467 1.701) 11.593 12.823 ( -2.421 -10.703 -0.863) 11.007 13.772 ( 1.527 2.164 1.593) 3.091 13.782 ( 1.401 1.275 1.026) 2.154 13.833 ( -2.427 1.888 0.164) 3.079 13.851 ( -3.253 0.320 -1.171) 3.472 14.591 ( -0.434 1.699 3.832) 4.214 14.609 ( -2.094 0.435 2.917) 3.617 14.703 ( -1.674 -0.784 -4.773) 5.119 14.720 ( -3.453 -1.986 -5.983) 7.188 15.935 ( 4.460 2.550 6.148) 8.012 15.968 ( 2.271 0.403 4.989) 5.496 16.116 ( 0.597 -0.606 -2.556) 2.694 16.163 ( -2.786 -3.951 -5.120) 7.042 16.849 ( 3.111 7.062 -0.344) 7.725 16.877 ( 0.375 7.723 -3.207) 8.371 17.017 ( 2.873 -8.098 0.890) 8.638 17.047 ( -0.018 -7.536 -2.064) 7.814 17.705 ( 3.261 5.763 2.930) 7.241 17.741 ( 0.107 5.896 -0.174) 5.899 17.851 ( 2.762 -5.715 2.118) 6.692 17.896 ( -0.678 -6.253 -1.944) 6.583 18.232 ( -1.217 1.465 1.317) 2.316 18.255 ( -2.998 1.298 -0.472) 3.301 18.276 ( -0.896 -2.225 -0.016) 2.399 18.301 ( -2.804 -2.347 -1.718) 4.040 19.283 ( 2.784 8.986 1.834) 9.585 19.315 ( 0.371 8.910 -1.088) 8.984 19.522 ( -0.368 -7.966 0.826) 8.017 19.566 ( -3.820 -9.185 -3.252) 10.466 20.332 ( 3.534 0.610 2.115) 4.163 20.338 ( 3.074 0.129 1.661) 3.496 20.427 ( -1.321 0.717 -1.933) 2.449 20.434 ( -1.809 0.072 -2.424) 3.026 21.122 ( 1.655 1.647 2.985) 3.790 21.130 ( 1.124 1.078 2.362) 2.829 21.247 ( -3.249 -0.645 -1.546) 3.656 21.260 ( -4.233 -1.633 -2.562) 5.210 =================== 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 3/24300 10.0 897.668 815.884 1527.303 0.000 0.000 0.000 3/24300 20.0 232.613 218.388 274.000 0.000 0.000 0.000 3/24300 30.0 90.853 91.987 102.974 0.000 0.000 0.000 3/24300 40.0 49.155 50.721 54.630 0.000 0.000 0.000 3/24300 50.0 31.850 32.954 34.970 0.000 0.000 0.000 3/24300 60.0 22.984 23.761 25.027 0.000 0.000 0.000 3/24300 70.0 17.770 18.347 19.233 0.000 0.000 0.000 3/24300 80.0 14.397 14.851 15.511 0.000 0.000 0.000 3/24300 90.0 12.063 12.434 12.947 0.000 0.000 0.000 3/24300 100.0 10.362 10.676 11.087 0.000 0.000 0.000 3/24300 110.0 9.073 9.345 9.682 0.000 0.000 0.000 3/24300 120.0 8.066 8.306 8.587 0.000 0.000 0.000 3/24300 130.0 7.258 7.473 7.711 0.000 0.000 0.000 3/24300 140.0 6.597 6.792 6.996 0.000 0.000 0.000 3/24300 150.0 6.047 6.225 6.401 0.000 0.000 0.000 3/24300 160.0 5.581 5.746 5.900 0.000 0.000 0.000 3/24300 170.0 5.183 5.336 5.471 0.000 0.000 0.000 3/24300 180.0 4.839 4.982 5.101 0.000 0.000 0.000 3/24300 190.0 4.538 4.672 4.779 0.000 0.000 0.000 3/24300 200.0 4.272 4.400 4.495 0.000 0.000 0.000 3/24300 210.0 4.037 4.158 4.243 0.000 0.000 0.000 3/24300 220.0 3.827 3.942 4.019 0.000 0.000 0.000 3/24300 230.0 3.638 3.747 3.817 0.000 0.000 0.000 3/24300 240.0 3.467 3.572 3.635 0.000 0.000 0.000 3/24300 250.0 3.312 3.412 3.470 0.000 0.000 0.000 3/24300 260.0 3.171 3.267 3.320 0.000 0.000 0.000 3/24300 270.0 3.041 3.134 3.182 0.000 0.000 0.000 3/24300 280.0 2.922 3.011 3.056 0.000 0.000 0.000 3/24300 290.0 2.812 2.898 2.939 0.000 0.000 0.000 3/24300 300.0 2.710 2.793 2.832 0.000 0.000 0.000 3/24300 310.0 2.616 2.696 2.732 0.000 0.000 0.000 3/24300 320.0 2.528 2.606 2.639 0.000 0.000 0.000 3/24300 330.0 2.445 2.521 2.552 0.000 0.000 0.000 3/24300 340.0 2.369 2.442 2.471 0.000 0.000 0.000 3/24300 350.0 2.297 2.368 2.395 0.000 0.000 0.000 3/24300 360.0 2.229 2.298 2.324 0.000 0.000 0.000 3/24300 370.0 2.165 2.233 2.257 0.000 0.000 0.000 3/24300 380.0 2.105 2.171 2.193 0.000 0.000 0.000 3/24300 390.0 2.048 2.113 2.134 0.000 0.000 0.000 3/24300 400.0 1.994 2.057 2.077 0.000 0.000 0.000 3/24300 410.0 1.943 2.005 2.024 0.000 0.000 0.000 3/24300 420.0 1.895 1.955 1.973 0.000 0.000 0.000 3/24300 430.0 1.849 1.908 1.925 0.000 0.000 0.000 3/24300 440.0 1.805 1.863 1.879 0.000 0.000 0.000 3/24300 450.0 1.764 1.820 1.835 0.000 0.000 0.000 3/24300 460.0 1.724 1.779 1.793 0.000 0.000 0.000 3/24300 470.0 1.686 1.740 1.753 0.000 0.000 0.000 3/24300 480.0 1.649 1.702 1.715 0.000 0.000 0.000 3/24300 490.0 1.615 1.666 1.679 0.000 0.000 0.000 3/24300 500.0 1.581 1.632 1.644 0.000 0.000 0.000 3/24300 510.0 1.549 1.599 1.611 0.000 0.000 0.000 3/24300 520.0 1.519 1.567 1.579 0.000 0.000 0.000 3/24300 530.0 1.489 1.537 1.548 0.000 0.000 0.000 3/24300 540.0 1.461 1.508 1.518 0.000 0.000 0.000 3/24300 550.0 1.434 1.480 1.490 0.000 0.000 0.000 3/24300 560.0 1.407 1.453 1.462 0.000 0.000 0.000 3/24300 570.0 1.382 1.427 1.436 0.000 0.000 0.000 3/24300 580.0 1.358 1.402 1.410 0.000 0.000 0.000 3/24300 590.0 1.334 1.377 1.386 0.000 0.000 0.000 3/24300 600.0 1.312 1.354 1.362 0.000 0.000 0.000 3/24300 610.0 1.290 1.331 1.339 0.000 0.000 0.000 3/24300 620.0 1.268 1.309 1.317 0.000 0.000 0.000 3/24300 630.0 1.248 1.288 1.296 0.000 0.000 0.000 3/24300 640.0 1.228 1.268 1.275 0.000 0.000 0.000 3/24300 650.0 1.209 1.248 1.255 0.000 0.000 0.000 3/24300 660.0 1.190 1.229 1.236 0.000 0.000 0.000 3/24300 670.0 1.172 1.210 1.217 0.000 0.000 0.000 3/24300 680.0 1.155 1.192 1.198 0.000 0.000 0.000 3/24300 690.0 1.138 1.174 1.181 0.000 0.000 0.000 3/24300 700.0 1.121 1.157 1.164 0.000 0.000 0.000 3/24300 710.0 1.105 1.141 1.147 0.000 0.000 0.000 3/24300 720.0 1.089 1.125 1.131 0.000 0.000 0.000 3/24300 730.0 1.074 1.109 1.115 0.000 0.000 0.000 3/24300 740.0 1.060 1.094 1.100 0.000 0.000 0.000 3/24300 750.0 1.045 1.079 1.085 0.000 0.000 0.000 3/24300 760.0 1.031 1.065 1.070 0.000 0.000 0.000 3/24300 770.0 1.018 1.051 1.056 0.000 0.000 0.000 3/24300 780.0 1.005 1.037 1.042 0.000 0.000 0.000 3/24300 790.0 0.992 1.024 1.029 0.000 0.000 0.000 3/24300 800.0 0.979 1.011 1.016 0.000 0.000 0.000 3/24300 810.0 0.967 0.998 1.003 0.000 0.000 0.000 3/24300 820.0 0.955 0.986 0.991 0.000 0.000 0.000 3/24300 830.0 0.943 0.974 0.979 0.000 0.000 0.000 3/24300 840.0 0.932 0.962 0.967 0.000 0.000 0.000 3/24300 850.0 0.921 0.951 0.955 0.000 0.000 0.000 3/24300 860.0 0.910 0.940 0.944 0.000 0.000 0.000 3/24300 870.0 0.900 0.929 0.933 0.000 0.000 0.000 3/24300 880.0 0.889 0.918 0.922 0.000 0.000 0.000 3/24300 890.0 0.879 0.908 0.912 0.000 0.000 0.000 3/24300 900.0 0.869 0.898 0.902 0.000 0.000 0.000 3/24300 910.0 0.860 0.888 0.892 0.000 0.000 0.000 3/24300 920.0 0.850 0.878 0.882 0.000 0.000 0.000 3/24300 930.0 0.841 0.869 0.872 0.000 0.000 0.000 3/24300 940.0 0.832 0.859 0.863 0.000 0.000 0.000 3/24300 950.0 0.823 0.850 0.854 0.000 0.000 0.000 3/24300 960.0 0.815 0.841 0.845 0.000 0.000 0.000 3/24300 970.0 0.806 0.832 0.836 0.000 0.000 0.000 3/24300 980.0 0.798 0.824 0.827 0.000 0.000 0.000 3/24300 990.0 0.790 0.816 0.819 0.000 0.000 0.000 3/24300 1000.0 0.782 0.807 0.811 0.000 0.000 0.000 3/24300 Thermal conductivity related properties were written into "kappa-m955.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:16:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|