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 15:45:07 -282.321127 2.327263 BFGS: 1 15:45:08 -282.732938 2.313983 BFGS: 2 15:45:08 -283.267787 2.290665 BFGS: 3 15:45:10 -283.743059 2.265307 BFGS: 4 15:45:12 -284.561082 2.266086 BFGS: 5 15:45:12 -284.979543 2.239333 BFGS: 6 15:45:13 -285.629985 2.231750 BFGS: 7 15:45:14 -286.278979 2.234352 BFGS: 8 15:45:15 -286.893367 2.211636 BFGS: 9 15:45:16 -287.496236 2.208599 BFGS: 10 15:45:16 -287.856942 2.182197 BFGS: 11 15:45:16 -288.208193 2.157256 BFGS: 12 15:45:17 -288.551245 2.136069 BFGS: 13 15:45:17 -289.123049 2.127096 BFGS: 14 15:45:17 -289.454163 2.102928 BFGS: 15 15:45:17 -289.779144 2.081467 BFGS: 16 15:45:18 -290.098500 2.059874 BFGS: 17 15:45:18 -290.589567 2.052177 BFGS: 18 15:45:18 -291.077819 2.044580 BFGS: 19 15:45:18 -291.386027 2.022952 BFGS: 20 15:45:19 -291.689415 2.001258 BFGS: 21 15:45:19 -291.988093 1.979475 BFGS: 22 15:45:20 -292.282151 1.957585 BFGS: 23 15:45:20 -292.571664 1.935578 BFGS: 24 15:45:20 -292.856697 1.913445 BFGS: 25 15:45:21 -293.137315 1.891180 BFGS: 26 15:45:21 -293.413578 1.868780 BFGS: 27 15:45:21 -293.895371 1.863919 BFGS: 28 15:45:22 -294.163194 1.841273 BFGS: 29 15:45:23 -294.427009 1.818554 BFGS: 30 15:45:24 -294.686903 1.795739 BFGS: 31 15:45:24 -294.942948 1.772815 BFGS: 32 15:45:25 -295.195204 1.749771 BFGS: 33 15:45:25 -295.443733 1.726601 BFGS: 34 15:45:26 -295.688593 1.703302 BFGS: 35 15:45:26 -295.929845 1.679869 BFGS: 36 15:45:27 -296.545015 1.681127 BFGS: 37 15:45:27 -296.782547 1.657551 BFGS: 38 15:45:28 -297.016557 1.633835 BFGS: 39 15:45:28 -297.247100 1.609979 BFGS: 40 15:45:28 -297.474232 1.585983 BFGS: 41 15:45:29 -297.698009 1.561849 BFGS: 42 15:45:29 -297.918484 1.537575 BFGS: 43 15:45:30 -298.135708 1.513162 BFGS: 44 15:45:30 -298.349731 1.488611 BFGS: 45 15:45:31 -298.560601 1.463920 BFGS: 46 15:45:32 -298.768361 1.439089 BFGS: 47 15:45:33 -298.973053 1.414119 BFGS: 48 15:45:33 -299.174717 1.389009 BFGS: 49 15:45:34 -299.373388 1.363758 BFGS: 50 15:45:34 -299.569099 1.338365 BFGS: 51 15:45:35 -299.761879 1.312830 BFGS: 52 15:45:36 -299.951754 1.287151 BFGS: 53 15:45:36 -300.138749 1.261328 BFGS: 54 15:45:37 -300.454101 1.244461 BFGS: 55 15:45:38 -300.636819 1.218155 BFGS: 56 15:45:39 -300.816588 1.191744 BFGS: 57 15:45:39 -300.993442 1.165212 BFGS: 58 15:45:40 -301.058055 1.123612 BFGS: 59 15:45:41 -301.228671 1.096639 BFGS: 60 15:45:41 -301.534347 1.078991 BFGS: 61 15:45:42 -301.701651 1.051857 BFGS: 62 15:45:43 -301.865895 1.024612 BFGS: 63 15:45:44 -302.027099 0.997232 BFGS: 64 15:45:44 -302.185273 0.969700 BFGS: 65 15:45:46 -302.340418 0.942005 BFGS: 66 15:45:47 -302.492530 0.914141 BFGS: 67 15:45:48 -302.641600 0.886103 BFGS: 68 15:45:48 -302.787614 0.857888 BFGS: 69 15:45:49 -302.930553 0.829492 BFGS: 70 15:45:50 -303.070394 0.800913 BFGS: 71 15:45:50 -303.207109 0.772149 BFGS: 72 15:45:51 -303.340668 0.743198 BFGS: 73 15:45:52 -303.471035 0.714057 BFGS: 74 15:45:53 -303.598169 0.684724 BFGS: 75 15:45:53 -303.722029 0.655197 BFGS: 76 15:45:53 -303.842566 0.625475 BFGS: 77 15:45:53 -303.959729 0.595555 BFGS: 78 15:45:54 -304.168052 0.546844 BFGS: 79 15:45:54 -304.343711 0.515837 BFGS: 80 15:45:55 -304.455000 0.490977 BFGS: 81 15:45:55 -304.562770 0.478261 BFGS: 82 15:45:56 -304.666954 0.464477 BFGS: 83 15:45:56 -304.658433 0.468071 BFGS: 84 15:45:56 -304.881888 0.467940 BFGS: 85 15:45:57 -304.979794 0.446814 BFGS: 86 15:45:57 -305.073714 0.426341 BFGS: 87 15:45:58 -305.383715 0.436494 BFGS: 88 15:45:58 -305.473466 0.412315 BFGS: 89 15:45:59 -305.559000 0.389161 BFGS: 90 15:45:59 -305.640221 0.366431 BFGS: 91 15:46:00 -305.717001 0.343719 BFGS: 92 15:46:00 -305.789193 0.320734 BFGS: 93 15:46:00 -305.856634 0.297256 BFGS: 94 15:46:00 -306.158580 0.306055 BFGS: 95 15:46:01 -306.218754 0.275602 BFGS: 96 15:46:02 -306.273656 0.245695 BFGS: 97 15:46:02 -306.323092 0.224447 BFGS: 98 15:46:03 -306.366839 0.204095 BFGS: 99 15:46:03 -306.404665 0.180488 BFGS: 100 15:46:03 -306.436383 0.152843 BFGS: 101 15:46:04 -306.462077 0.178253 BFGS: 102 15:46:04 -306.479599 0.193661 BFGS: 103 15:46:05 -306.497263 0.183495 BFGS: 104 15:46:05 -306.523939 0.138021 BFGS: 105 15:46:06 -306.537539 0.097283 BFGS: 106 15:46:07 -306.545263 0.058699 BFGS: 107 15:46:07 -306.547576 0.077767 BFGS: 108 15:46:07 -306.547818 0.077836 BFGS: 109 15:46:08 -306.548524 0.074075 BFGS: 110 15:46:08 -306.549269 0.068770 BFGS: 111 15:46:08 -306.550550 0.059061 BFGS: 112 15:46:08 -306.551666 0.053309 BFGS: 113 15:46:09 -306.552677 0.058907 BFGS: 114 15:46:09 -306.553713 0.052776 BFGS: 115 15:46:09 -306.554975 0.039707 BFGS: 116 15:46:09 -306.556089 0.038698 BFGS: 117 15:46:09 -306.556748 0.037047 BFGS: 118 15:46:09 -306.557144 0.035550 BFGS: 119 15:46:09 -306.557606 0.035770 BFGS: 120 15:46:09 -306.558285 0.037079 BFGS: 121 15:46:10 -306.559052 0.037043 BFGS: 122 15:46:10 -306.559684 0.036142 BFGS: 123 15:46:10 -306.560161 0.035191 BFGS: 124 15:46:10 -306.560609 0.029899 BFGS: 125 15:46:10 -306.561028 0.019488 BFGS: 126 15:46:10 -306.561288 0.013278 BFGS: 127 15:46:10 -306.561390 0.009861 BFGS: 128 15:46:10 -306.561431 0.011535 BFGS: 129 15:46:10 -306.561457 0.010808 BFGS: 130 15:46:10 -306.561473 0.008581 BFGS: 131 15:46:10 -306.561483 0.005850 BFGS: 132 15:46:10 -306.561490 0.003423 BFGS: 133 15:46:10 -306.561494 0.004008 BFGS: 134 15:46:10 -306.561497 0.003861 BFGS: 135 15:46:11 -306.561499 0.003058 BFGS: 136 15:46:11 -306.561501 0.001707 BFGS: 137 15:46:11 -306.561502 0.000968 BFGS: 138 15:46:11 -306.561503 0.000682 BFGS: 139 15:46:11 -306.561503 0.000390 BFGS: 140 15:46:11 -306.561503 0.000185 BFGS: 141 15:46:11 -306.561503 0.000114 BFGS: 142 15:46:11 -306.561503 0.000104 BFGS: 143 15:46:11 -306.561503 0.000058 BFGS: 144 15:46:11 -306.561503 0.000029 BFGS: 145 15:46:11 -306.561503 0.000023 BFGS: 146 15:46:11 -306.561503 0.000015 BFGS: 147 15:46:11 -306.561503 0.000010 BFGS: 148 15:46:11 -306.561503 0.000008 BFGS: 149 15:46:11 -306.561503 0.000009 BFGS: 150 15:46:11 -306.561503 0.000008 BFGS: 151 15:46:11 -306.561503 0.000004 BFGS: 152 15:46:12 -306.561503 0.000002 BFGS: 153 15:46:12 -306.561503 0.000002 BFGS: 154 15:46:12 -306.561503 0.000002 BFGS: 155 15:46:12 -306.561503 0.000001 BFGS: 156 15:46:12 -306.561503 0.000000 BFGS: 157 15:46:12 -306.561503 0.000000 BFGS: 158 15:46:12 -306.561503 0.000000 BFGS: 159 15:46:12 -306.561503 0.000000 BFGS: 160 15:46:12 -306.561503 0.000000 BFGS: 161 15:46:12 -306.561503 0.000000 BFGS: 162 15:46:12 -306.561503 0.000000 BFGS: 163 15:46:12 -306.561503 0.000000 BFGS: 164 15:46:12 -306.561503 0.000000 Minimization converged after 164 steps. Maximum force component: 8.481152431289715e-09 eV/Angstrom Maximum stress component: 2.228419774072997e-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([[9.196454467001212, -2.4801473852604568e-17, -1.5430905408766053e-37], [-4.598227233500606, 7.964363193169936, 1.250221515945731e-37], [1.3941100780274758e-36, 3.2569195535812994e-36, 14.753843115524326]]) forces = [[ 3.02280141e-30 -3.14138738e-30 4.94157379e-09] [-3.02280141e-30 1.04712913e-30 -4.94157379e-09] [ 2.41824113e-30 2.09425825e-30 9.25140554e-10] [ 2.41824113e-30 -2.09425825e-30 -9.25140554e-10] [ 2.05310041e-09 -1.18535807e-09 4.26177352e-09] [-1.91317463e-25 2.37071615e-09 4.26177352e-09] [-2.05310041e-09 -1.18535807e-09 4.26177352e-09] [-2.05310041e-09 1.18535807e-09 -4.26177352e-09] [ 2.05310041e-09 1.18535807e-09 -4.26177352e-09] [ 1.91317463e-25 -2.37071615e-09 -4.26177352e-09] [-4.91132488e-09 2.83555474e-09 1.07376684e-09] [ 1.13533925e-25 -5.67110949e-09 1.07376684e-09] [ 4.91132488e-09 2.83555474e-09 1.07376684e-09] [ 4.91132488e-09 -2.83555474e-09 -1.07376684e-09] [-4.91132488e-09 -2.83555474e-09 -1.07376684e-09] [-5.88979478e-25 5.67110949e-09 -1.07376684e-09] [ 2.20892806e-09 -1.27532521e-09 4.73397405e-10] [-3.26297081e-26 2.55065042e-09 4.73397405e-10] [-2.20892806e-09 -1.27532521e-09 4.73397405e-10] [-2.20892806e-09 1.27532521e-09 -4.73397405e-10] [ 2.20892806e-09 1.27532521e-09 -4.73397405e-10] [ 3.26297081e-26 -2.55065042e-09 -4.73397405e-10] [ 7.90160063e-10 6.53023359e-09 1.82783518e-09] [-6.05042822e-09 -2.58081811e-09 1.82783518e-09] [ 5.26026815e-09 -3.94941548e-09 1.82783518e-09] [ 5.26026815e-09 3.94941548e-09 -1.82783518e-09] [ 7.90160063e-10 -6.53023359e-09 -1.82783518e-09] [-6.05042822e-09 2.58081811e-09 -1.82783518e-09] [-7.90160063e-10 -6.53023359e-09 -1.82783518e-09] [ 6.05042822e-09 2.58081811e-09 -1.82783518e-09] [-5.26026815e-09 3.94941548e-09 -1.82783518e-09] [-5.26026815e-09 -3.94941548e-09 1.82783518e-09] [-7.90160063e-10 6.53023359e-09 1.82783518e-09] [ 6.05042822e-09 -2.58081811e-09 1.82783518e-09] [ 6.46675665e-09 -5.76155379e-09 -2.82843815e-10] [ 1.75627363e-09 8.48115243e-09 -2.82843815e-10] [-8.22303027e-09 -2.71959864e-09 -2.82843815e-10] [-8.22303027e-09 2.71959864e-09 2.82843815e-10] [ 6.46675665e-09 5.76155379e-09 2.82843815e-10] [ 1.75627363e-09 -8.48115243e-09 2.82843815e-10] [-6.46675665e-09 5.76155379e-09 2.82843815e-10] [-1.75627363e-09 -8.48115243e-09 2.82843815e-10] [ 8.22303027e-09 2.71959864e-09 2.82843815e-10] [ 8.22303027e-09 -2.71959864e-09 -2.82843815e-10] [-6.46675665e-09 -5.76155379e-09 -2.82843815e-10] [-1.75627363e-09 8.48115243e-09 -2.82843815e-10] [ 1.81112880e-09 5.02265379e-10 -1.37606146e-09] [-1.34053898e-09 1.31735086e-09 -1.37606146e-09] [-4.70589821e-10 -1.81961624e-09 -1.37606146e-09] [-4.70589821e-10 1.81961624e-09 1.37606146e-09] [ 1.81112880e-09 -5.02265379e-10 1.37606146e-09] [-1.34053898e-09 -1.31735086e-09 1.37606146e-09] [-1.81112880e-09 -5.02265379e-10 1.37606146e-09] [ 1.34053898e-09 -1.31735086e-09 1.37606146e-09] [ 4.70589821e-10 1.81961624e-09 1.37606146e-09] [ 4.70589821e-10 -1.81961624e-09 -1.37606146e-09] [-1.81112880e-09 5.02265379e-10 -1.37606146e-09] [ 1.34053898e-09 1.31735086e-09 -1.37606146e-09]] stress = [-2.22841977e-11 -2.22841977e-11 1.67505255e-11 2.79726090e-34 4.84499799e-34 -7.63094222e-28] energy per atom = -5.285543155161511 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0