element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 16:30:23 -282.321127 2.327263 BFGS: 1 16:30:23 -282.732938 2.313983 BFGS: 2 16:30:24 -283.267787 2.290665 BFGS: 3 16:30:24 -283.743059 2.265307 BFGS: 4 16:30:25 -284.561082 2.266086 BFGS: 5 16:30:26 -284.979543 2.239333 BFGS: 6 16:30:26 -285.629985 2.231750 BFGS: 7 16:30:27 -286.278979 2.234352 BFGS: 8 16:30:27 -286.893367 2.211636 BFGS: 9 16:30:27 -287.496236 2.208599 BFGS: 10 16:30:27 -287.856942 2.182197 BFGS: 11 16:30:28 -288.208193 2.157256 BFGS: 12 16:30:28 -288.551245 2.136069 BFGS: 13 16:30:28 -289.123049 2.127096 BFGS: 14 16:30:28 -289.454163 2.102928 BFGS: 15 16:30:28 -289.779144 2.081467 BFGS: 16 16:30:29 -290.098500 2.059874 BFGS: 17 16:30:29 -290.589567 2.052177 BFGS: 18 16:30:29 -291.077819 2.044580 BFGS: 19 16:30:29 -291.386027 2.022952 BFGS: 20 16:30:29 -291.689415 2.001258 BFGS: 21 16:30:29 -291.988093 1.979475 BFGS: 22 16:30:29 -292.282151 1.957585 BFGS: 23 16:30:30 -292.571664 1.935578 BFGS: 24 16:30:30 -292.856697 1.913445 BFGS: 25 16:30:30 -293.137315 1.891180 BFGS: 26 16:30:30 -293.413578 1.868780 BFGS: 27 16:30:30 -293.895371 1.863919 BFGS: 28 16:30:30 -294.163194 1.841273 BFGS: 29 16:30:30 -294.427009 1.818554 BFGS: 30 16:30:30 -294.686903 1.795739 BFGS: 31 16:30:31 -294.942948 1.772815 BFGS: 32 16:30:31 -295.195204 1.749771 BFGS: 33 16:30:31 -295.443733 1.726601 BFGS: 34 16:30:31 -295.688593 1.703302 BFGS: 35 16:30:31 -295.929845 1.679869 BFGS: 36 16:30:31 -296.545015 1.681127 BFGS: 37 16:30:31 -296.782547 1.657551 BFGS: 38 16:30:31 -297.016557 1.633835 BFGS: 39 16:30:31 -297.247100 1.609979 BFGS: 40 16:30:32 -297.474232 1.585983 BFGS: 41 16:30:32 -297.698009 1.561849 BFGS: 42 16:30:32 -297.918484 1.537575 BFGS: 43 16:30:32 -298.135708 1.513162 BFGS: 44 16:30:32 -298.349731 1.488611 BFGS: 45 16:30:32 -298.560601 1.463920 BFGS: 46 16:30:32 -298.768361 1.439089 BFGS: 47 16:30:32 -298.973053 1.414119 BFGS: 48 16:30:32 -299.174717 1.389009 BFGS: 49 16:30:32 -299.373388 1.363758 BFGS: 50 16:30:33 -299.569099 1.338365 BFGS: 51 16:30:33 -299.761879 1.312830 BFGS: 52 16:30:33 -299.951754 1.287151 BFGS: 53 16:30:33 -300.138749 1.261328 BFGS: 54 16:30:33 -300.454101 1.244461 BFGS: 55 16:30:33 -300.636819 1.218155 BFGS: 56 16:30:33 -300.816588 1.191744 BFGS: 57 16:30:33 -300.993442 1.165212 BFGS: 58 16:30:33 -301.058055 1.123612 BFGS: 59 16:30:33 -301.228671 1.096639 BFGS: 60 16:30:33 -301.534347 1.078991 BFGS: 61 16:30:33 -301.701651 1.051857 BFGS: 62 16:30:33 -301.865895 1.024612 BFGS: 63 16:30:33 -302.027099 0.997232 BFGS: 64 16:30:34 -302.185273 0.969700 BFGS: 65 16:30:34 -302.340418 0.942005 BFGS: 66 16:30:34 -302.492530 0.914141 BFGS: 67 16:30:34 -302.641600 0.886103 BFGS: 68 16:30:34 -302.787614 0.857888 BFGS: 69 16:30:34 -302.930553 0.829492 BFGS: 70 16:30:34 -303.070394 0.800913 BFGS: 71 16:30:34 -303.207109 0.772149 BFGS: 72 16:30:34 -303.340668 0.743198 BFGS: 73 16:30:34 -303.471035 0.714057 BFGS: 74 16:30:35 -303.598169 0.684724 BFGS: 75 16:30:35 -303.722029 0.655197 BFGS: 76 16:30:35 -303.842566 0.625475 BFGS: 77 16:30:35 -303.959729 0.595555 BFGS: 78 16:30:35 -304.168052 0.546844 BFGS: 79 16:30:35 -304.343711 0.515837 BFGS: 80 16:30:35 -304.455000 0.490977 BFGS: 81 16:30:35 -304.562770 0.478261 BFGS: 82 16:30:35 -304.666954 0.464477 BFGS: 83 16:30:35 -304.658433 0.468071 BFGS: 84 16:30:35 -304.881888 0.467940 BFGS: 85 16:30:36 -304.979794 0.446814 BFGS: 86 16:30:36 -305.073714 0.426341 BFGS: 87 16:30:36 -305.383715 0.436494 BFGS: 88 16:30:36 -305.473466 0.412315 BFGS: 89 16:30:36 -305.559000 0.389161 BFGS: 90 16:30:36 -305.640221 0.366431 BFGS: 91 16:30:36 -305.717001 0.343719 BFGS: 92 16:30:36 -305.789193 0.320734 BFGS: 93 16:30:36 -305.856634 0.297256 BFGS: 94 16:30:37 -306.158580 0.306055 BFGS: 95 16:30:37 -306.218754 0.275602 BFGS: 96 16:30:37 -306.273656 0.245695 BFGS: 97 16:30:38 -306.323092 0.224447 BFGS: 98 16:30:38 -306.366839 0.204095 BFGS: 99 16:30:38 -306.404665 0.180488 BFGS: 100 16:30:38 -306.436383 0.152843 BFGS: 101 16:30:38 -306.462077 0.178253 BFGS: 102 16:30:38 -306.479599 0.193661 BFGS: 103 16:30:38 -306.497263 0.183495 BFGS: 104 16:30:39 -306.523939 0.138021 BFGS: 105 16:30:39 -306.537539 0.097283 BFGS: 106 16:30:39 -306.545263 0.058699 BFGS: 107 16:30:39 -306.547576 0.077767 BFGS: 108 16:30:39 -306.547818 0.077836 BFGS: 109 16:30:39 -306.548524 0.074075 BFGS: 110 16:30:39 -306.549269 0.068770 BFGS: 111 16:30:39 -306.550550 0.059061 BFGS: 112 16:30:39 -306.551666 0.053309 BFGS: 113 16:30:40 -306.552677 0.058907 BFGS: 114 16:30:40 -306.553713 0.052776 BFGS: 115 16:30:40 -306.554975 0.039707 BFGS: 116 16:30:40 -306.556089 0.038698 BFGS: 117 16:30:40 -306.556748 0.037047 BFGS: 118 16:30:40 -306.557144 0.035550 BFGS: 119 16:30:41 -306.557606 0.035770 BFGS: 120 16:30:41 -306.558285 0.037079 BFGS: 121 16:30:41 -306.559052 0.037043 BFGS: 122 16:30:41 -306.559684 0.036142 BFGS: 123 16:30:41 -306.560161 0.035191 BFGS: 124 16:30:41 -306.560609 0.029899 BFGS: 125 16:30:41 -306.561028 0.019488 BFGS: 126 16:30:41 -306.561288 0.013278 BFGS: 127 16:30:42 -306.561390 0.009861 BFGS: 128 16:30:42 -306.561431 0.011535 BFGS: 129 16:30:42 -306.561457 0.010808 BFGS: 130 16:30:42 -306.561473 0.008581 BFGS: 131 16:30:42 -306.561483 0.005850 BFGS: 132 16:30:42 -306.561490 0.003423 BFGS: 133 16:30:43 -306.561494 0.004008 BFGS: 134 16:30:43 -306.561497 0.003861 BFGS: 135 16:30:43 -306.561499 0.003058 BFGS: 136 16:30:43 -306.561501 0.001707 BFGS: 137 16:30:43 -306.561502 0.000968 BFGS: 138 16:30:43 -306.561503 0.000682 BFGS: 139 16:30:43 -306.561503 0.000390 BFGS: 140 16:30:43 -306.561503 0.000185 BFGS: 141 16:30:43 -306.561503 0.000114 BFGS: 142 16:30:43 -306.561503 0.000104 BFGS: 143 16:30:44 -306.561503 0.000058 BFGS: 144 16:30:44 -306.561503 0.000029 BFGS: 145 16:30:44 -306.561503 0.000023 BFGS: 146 16:30:44 -306.561503 0.000015 BFGS: 147 16:30:44 -306.561503 0.000010 BFGS: 148 16:30:44 -306.561503 0.000008 BFGS: 149 16:30:44 -306.561503 0.000009 BFGS: 150 16:30:44 -306.561503 0.000008 BFGS: 151 16:30:44 -306.561503 0.000004 BFGS: 152 16:30:44 -306.561503 0.000002 BFGS: 153 16:30:44 -306.561503 0.000002 BFGS: 154 16:30:44 -306.561503 0.000002 BFGS: 155 16:30:44 -306.561503 0.000001 BFGS: 156 16:30:44 -306.561503 0.000000 BFGS: 157 16:30:44 -306.561503 0.000000 BFGS: 158 16:30:44 -306.561503 0.000000 BFGS: 159 16:30:44 -306.561503 0.000000 BFGS: 160 16:30:45 -306.561503 0.000000 BFGS: 161 16:30:45 -306.561503 0.000000 BFGS: 162 16:30:45 -306.561503 0.000000 BFGS: 163 16:30:45 -306.561503 0.000000 BFGS: 164 16:30:45 -306.561503 0.000000 Minimization converged after 164 steps. Maximum force component: 8.48116977208928e-09 eV/Angstrom Maximum stress component: 2.2283852641817267e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 4.24941269e-01] [6.66666663e-01 3.33333337e-01 5.75058731e-01] [3.33333330e-01 6.66666670e-01 5.75630274e-01] [6.66666663e-01 3.33333337e-01 4.24369726e-01] [1.31961851e-01 8.68038149e-01 5.00139817e-01] [1.31961851e-01 2.63923712e-01 5.00139817e-01] [7.36076288e-01 8.68038149e-01 5.00139817e-01] [8.68038142e-01 1.31961858e-01 4.99860183e-01] [2.63923705e-01 1.31961858e-01 4.99860183e-01] [8.68038142e-01 7.36076295e-01 4.99860183e-01] [2.08578277e-01 7.91421723e-01 6.22793420e-01] [2.08578277e-01 4.17156564e-01 6.22793420e-01] [5.82843436e-01 7.91421723e-01 6.22793420e-01] [7.91421716e-01 2.08578284e-01 3.77206580e-01] [4.17156557e-01 2.08578284e-01 3.77206580e-01] [7.91421716e-01 5.82843443e-01 3.77206580e-01] [2.07969072e-01 7.92030928e-01 3.77652077e-01] [2.07969072e-01 4.15938155e-01 3.77652077e-01] [5.84061845e-01 7.92030928e-01 3.77652077e-01] [7.92030921e-01 2.07969079e-01 6.22347923e-01] [4.15938148e-01 2.07969079e-01 6.22347923e-01] [7.92030921e-01 5.84061852e-01 6.22347923e-01] [6.20444527e-01 2.95460481e-04 2.97059093e-01] [9.99704540e-01 6.20149076e-01 2.97059093e-01] [3.79850924e-01 3.79555473e-01 2.97059093e-01] [2.95453815e-04 6.20444533e-01 7.02940907e-01] [6.20149069e-01 9.99704546e-01 7.02940907e-01] [3.79555467e-01 3.79850931e-01 7.02940907e-01] [3.79555467e-01 9.99704546e-01 7.02940907e-01] [2.95453815e-04 3.79850931e-01 7.02940907e-01] [6.20149069e-01 6.20444533e-01 7.02940907e-01] [9.99704540e-01 3.79555473e-01 2.97059093e-01] [3.79850924e-01 2.95460481e-04 2.97059093e-01] [6.20444527e-01 6.20149076e-01 2.97059093e-01] [7.50856824e-01 7.49753282e-01 1.73406174e-01] [2.50246718e-01 1.10355276e-03 1.73406174e-01] [9.98896447e-01 2.49143176e-01 1.73406174e-01] [7.49753275e-01 7.50856831e-01 8.26593826e-01] [1.10354610e-03 2.50246725e-01 8.26593826e-01] [2.49143169e-01 9.98896454e-01 8.26593826e-01] [2.49143169e-01 2.50246725e-01 8.26593826e-01] [7.49753275e-01 9.98896454e-01 8.26593826e-01] [1.10354610e-03 7.50856831e-01 8.26593826e-01] [2.50246718e-01 2.49143176e-01 1.73406174e-01] [9.98896447e-01 7.49753282e-01 1.73406174e-01] [7.50856824e-01 1.10355276e-03 1.73406174e-01] [5.79312313e-01 9.11610738e-01 5.59904014e-02] [8.83892618e-02 6.67701584e-01 5.59904014e-02] [3.32298416e-01 4.20687687e-01 5.59904014e-02] [9.11610731e-01 5.79312319e-01 9.44009599e-01] [6.67701578e-01 8.83892685e-02 9.44009599e-01] [4.20687681e-01 3.32298422e-01 9.44009599e-01] [4.20687681e-01 8.83892685e-02 9.44009599e-01] [9.11610731e-01 3.32298422e-01 9.44009599e-01] [6.67701578e-01 5.79312319e-01 9.44009599e-01] [8.83892618e-02 4.20687687e-01 5.59904014e-02] [3.32298416e-01 9.11610738e-01 5.59904014e-02] [5.79312313e-01 6.67701584e-01 5.59904014e-02]] cellpar = Cell([[9.196454467001207, -1.2837648252056052e-18, -7.1792658738182785e-37], [-4.598227233500603, 7.964363193169944, -8.903819757308276e-37], [-2.414697231805458e-36, -2.9991754083729394e-36, 14.753843115524324]]) forces = [[-8.08763439e-46 -1.00452487e-45 4.94155902e-09] [-3.02280141e-31 5.23564563e-31 -4.94155902e-09] [ 2.72052127e-30 -2.61782282e-30 9.25153197e-10] [-2.41824113e-30 1.04712913e-30 -9.25153197e-10] [ 2.05308593e-09 -1.18534971e-09 4.26176934e-09] [ 2.86306456e-25 2.37069943e-09 4.26176934e-09] [-2.05308593e-09 -1.18534971e-09 4.26176934e-09] [-2.05308593e-09 1.18534971e-09 -4.26176934e-09] [ 2.05308593e-09 1.18534971e-09 -4.26176934e-09] [-3.17234079e-25 -2.37069943e-09 -4.26176934e-09] [-4.91132148e-09 2.83555278e-09 1.07378111e-09] [-1.15880722e-26 -5.67110556e-09 1.07378111e-09] [ 4.91132148e-09 2.83555278e-09 1.07378111e-09] [ 4.91132148e-09 -2.83555278e-09 -1.07378111e-09] [-4.91132148e-09 -2.83555278e-09 -1.07378111e-09] [ 8.38768685e-25 5.67110556e-09 -1.07378111e-09] [ 2.20891776e-09 -1.27531926e-09 4.73400874e-10] [ 3.73351713e-25 2.55063853e-09 4.73400874e-10] [-2.20891776e-09 -1.27531926e-09 4.73400874e-10] [-2.20891776e-09 1.27531926e-09 -4.73400874e-10] [ 2.20891776e-09 1.27531926e-09 -4.73400874e-10] [ 1.02093839e-25 -2.55063853e-09 -4.73400874e-10] [ 7.90149906e-10 6.53022989e-09 1.82784532e-09] [-6.05041993e-09 -2.58082505e-09 1.82784532e-09] [ 5.26027002e-09 -3.94940484e-09 1.82784532e-09] [ 5.26027002e-09 3.94940484e-09 -1.82784532e-09] [ 7.90149906e-10 -6.53022989e-09 -1.82784532e-09] [-6.05041993e-09 2.58082505e-09 -1.82784532e-09] [-7.90149906e-10 -6.53022989e-09 -1.82784532e-09] [ 6.05041993e-09 2.58082505e-09 -1.82784532e-09] [-5.26027002e-09 3.94940484e-09 -1.82784532e-09] [-5.26027002e-09 -3.94940484e-09 1.82784532e-09] [-7.90149906e-10 6.53022989e-09 1.82784532e-09] [ 6.05041993e-09 -2.58082505e-09 1.82784532e-09] [ 6.46677507e-09 -5.76155656e-09 -2.82849910e-10] [ 1.75626681e-09 8.48116977e-09 -2.82849910e-10] [-8.22304188e-09 -2.71961321e-09 -2.82849910e-10] [-8.22304188e-09 2.71961321e-09 2.82849910e-10] [ 6.46677507e-09 5.76155656e-09 2.82849910e-10] [ 1.75626681e-09 -8.48116977e-09 2.82849910e-10] [-6.46677507e-09 5.76155656e-09 2.82849910e-10] [-1.75626681e-09 -8.48116977e-09 2.82849910e-10] [ 8.22304188e-09 2.71961321e-09 2.82849910e-10] [ 8.22304188e-09 -2.71961321e-09 -2.82849910e-10] [-6.46677507e-09 -5.76155656e-09 -2.82849910e-10] [-1.75626681e-09 8.48116977e-09 -2.82849910e-10] [ 1.81112840e-09 5.02251493e-10 -1.37602056e-09] [-1.34052675e-09 1.31735745e-09 -1.37602056e-09] [-4.70601647e-10 -1.81960895e-09 -1.37602056e-09] [-4.70601647e-10 1.81960895e-09 1.37602056e-09] [ 1.81112840e-09 -5.02251493e-10 1.37602056e-09] [-1.34052675e-09 -1.31735745e-09 1.37602056e-09] [-1.81112840e-09 -5.02251493e-10 1.37602056e-09] [ 1.34052675e-09 -1.31735745e-09 1.37602056e-09] [ 4.70601647e-10 1.81960895e-09 1.37602056e-09] [ 4.70601647e-10 -1.81960895e-09 -1.37602056e-09] [-1.81112840e-09 5.02251493e-10 -1.37602056e-09] [ 1.34052675e-09 1.31735745e-09 -1.37602056e-09]] stress = [-2.22838526e-11 -2.22838526e-11 1.67505715e-11 -1.39863045e-34 7.75199679e-33 7.71267894e-27] energy per atom = -5.285543155161512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0