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 15:36:55 -282.321127 2.3273 BFGS: 1 15:36:56 -282.732938 2.3140 BFGS: 2 15:36:56 -283.267787 2.2907 BFGS: 3 15:36:56 -283.743059 2.2653 BFGS: 4 15:36:56 -284.561082 2.2661 BFGS: 5 15:36:56 -284.979543 2.2393 BFGS: 6 15:36:56 -285.629985 2.2318 BFGS: 7 15:36:56 -286.278979 2.2344 BFGS: 8 15:36:57 -286.893367 2.2116 BFGS: 9 15:36:57 -287.496236 2.2086 BFGS: 10 15:36:57 -287.856942 2.1822 BFGS: 11 15:36:57 -288.208193 2.1573 BFGS: 12 15:36:57 -288.551245 2.1361 BFGS: 13 15:36:57 -289.123049 2.1271 BFGS: 14 15:36:57 -289.454163 2.1029 BFGS: 15 15:36:58 -289.779144 2.0815 BFGS: 16 15:36:58 -290.098500 2.0599 BFGS: 17 15:36:58 -290.589567 2.0522 BFGS: 18 15:36:58 -291.077819 2.0446 BFGS: 19 15:36:59 -291.386027 2.0230 BFGS: 20 15:36:59 -291.689415 2.0013 BFGS: 21 15:36:59 -291.988093 1.9795 BFGS: 22 15:37:00 -292.282151 1.9576 BFGS: 23 15:37:00 -292.571664 1.9356 BFGS: 24 15:37:01 -292.856697 1.9134 BFGS: 25 15:37:01 -293.137315 1.8912 BFGS: 26 15:37:01 -293.413578 1.8688 BFGS: 27 15:37:02 -293.895371 1.8639 BFGS: 28 15:37:02 -294.163194 1.8413 BFGS: 29 15:37:03 -294.427009 1.8186 BFGS: 30 15:37:03 -294.686903 1.7957 BFGS: 31 15:37:03 -294.942948 1.7728 BFGS: 32 15:37:03 -295.195204 1.7498 BFGS: 33 15:37:04 -295.443733 1.7266 BFGS: 34 15:37:04 -295.688593 1.7033 BFGS: 35 15:37:04 -295.929845 1.6799 BFGS: 36 15:37:05 -296.545015 1.6811 BFGS: 37 15:37:05 -296.782547 1.6576 BFGS: 38 15:37:05 -297.016557 1.6338 BFGS: 39 15:37:05 -297.247100 1.6100 BFGS: 40 15:37:06 -297.474232 1.5860 BFGS: 41 15:37:06 -297.698009 1.5618 BFGS: 42 15:37:06 -297.918484 1.5376 BFGS: 43 15:37:06 -298.135708 1.5132 BFGS: 44 15:37:06 -298.349731 1.4886 BFGS: 45 15:37:06 -298.560601 1.4639 BFGS: 46 15:37:07 -298.768361 1.4391 BFGS: 47 15:37:07 -298.973053 1.4141 BFGS: 48 15:37:07 -299.174717 1.3890 BFGS: 49 15:37:07 -299.373388 1.3638 BFGS: 50 15:37:07 -299.569099 1.3384 BFGS: 51 15:37:07 -299.761879 1.3128 BFGS: 52 15:37:07 -299.951754 1.2872 BFGS: 53 15:37:07 -300.138749 1.2613 BFGS: 54 15:37:08 -300.454101 1.2445 BFGS: 55 15:37:08 -300.636819 1.2182 BFGS: 56 15:37:08 -300.816588 1.1917 BFGS: 57 15:37:08 -300.993442 1.1652 BFGS: 58 15:37:08 -301.058055 1.1236 BFGS: 59 15:37:08 -301.228671 1.0966 BFGS: 60 15:37:08 -301.534347 1.0790 BFGS: 61 15:37:08 -301.701651 1.0519 BFGS: 62 15:37:09 -301.865895 1.0246 BFGS: 63 15:37:09 -302.027099 0.9972 BFGS: 64 15:37:09 -302.185273 0.9697 BFGS: 65 15:37:09 -302.340418 0.9420 BFGS: 66 15:37:09 -302.492530 0.9141 BFGS: 67 15:37:09 -302.641600 0.8861 BFGS: 68 15:37:09 -302.787614 0.8579 BFGS: 69 15:37:10 -302.930553 0.8295 BFGS: 70 15:37:10 -303.070394 0.8009 BFGS: 71 15:37:10 -303.207109 0.7721 BFGS: 72 15:37:10 -303.340668 0.7432 BFGS: 73 15:37:10 -303.471035 0.7141 BFGS: 74 15:37:10 -303.598169 0.6847 BFGS: 75 15:37:10 -303.722029 0.6552 BFGS: 76 15:37:10 -303.842566 0.6255 BFGS: 77 15:37:11 -303.959729 0.5956 BFGS: 78 15:37:11 -304.168052 0.5468 BFGS: 79 15:37:11 -304.343711 0.5158 BFGS: 80 15:37:11 -304.455000 0.4910 BFGS: 81 15:37:11 -304.562770 0.4783 BFGS: 82 15:37:11 -304.666954 0.4645 BFGS: 83 15:37:11 -304.658433 0.4681 BFGS: 84 15:37:12 -304.881888 0.4679 BFGS: 85 15:37:12 -304.979794 0.4468 BFGS: 86 15:37:12 -305.073714 0.4263 BFGS: 87 15:37:12 -305.383715 0.4365 BFGS: 88 15:37:12 -305.473466 0.4123 BFGS: 89 15:37:12 -305.559000 0.3892 BFGS: 90 15:37:12 -305.640221 0.3664 BFGS: 91 15:37:12 -305.717001 0.3437 BFGS: 92 15:37:12 -305.789193 0.3207 BFGS: 93 15:37:12 -305.856634 0.2973 BFGS: 94 15:37:12 -306.158580 0.3061 BFGS: 95 15:37:12 -306.218754 0.2756 BFGS: 96 15:37:12 -306.273656 0.2457 BFGS: 97 15:37:12 -306.323092 0.2244 BFGS: 98 15:37:12 -306.366839 0.2041 BFGS: 99 15:37:12 -306.404665 0.1805 BFGS: 100 15:37:13 -306.436383 0.1528 BFGS: 101 15:37:13 -306.462077 0.1783 BFGS: 102 15:37:13 -306.479599 0.1937 BFGS: 103 15:37:13 -306.497263 0.1835 BFGS: 104 15:37:13 -306.523939 0.1380 BFGS: 105 15:37:13 -306.537539 0.0973 BFGS: 106 15:37:13 -306.545263 0.0587 BFGS: 107 15:37:13 -306.547576 0.0778 BFGS: 108 15:37:13 -306.547818 0.0778 BFGS: 109 15:37:13 -306.548524 0.0741 BFGS: 110 15:37:13 -306.549269 0.0688 BFGS: 111 15:37:13 -306.550550 0.0591 BFGS: 112 15:37:13 -306.551666 0.0533 BFGS: 113 15:37:13 -306.552677 0.0589 BFGS: 114 15:37:13 -306.553713 0.0528 BFGS: 115 15:37:14 -306.554975 0.0397 BFGS: 116 15:37:14 -306.556089 0.0387 BFGS: 117 15:37:14 -306.556748 0.0370 BFGS: 118 15:37:14 -306.557144 0.0355 BFGS: 119 15:37:14 -306.557606 0.0358 BFGS: 120 15:37:14 -306.558285 0.0371 BFGS: 121 15:37:14 -306.559052 0.0370 BFGS: 122 15:37:14 -306.559684 0.0361 BFGS: 123 15:37:14 -306.560161 0.0352 BFGS: 124 15:37:14 -306.560609 0.0299 BFGS: 125 15:37:14 -306.561028 0.0195 BFGS: 126 15:37:14 -306.561288 0.0133 BFGS: 127 15:37:15 -306.561390 0.0099 BFGS: 128 15:37:15 -306.561431 0.0115 BFGS: 129 15:37:15 -306.561457 0.0108 BFGS: 130 15:37:15 -306.561473 0.0086 BFGS: 131 15:37:15 -306.561483 0.0058 BFGS: 132 15:37:15 -306.561490 0.0034 BFGS: 133 15:37:15 -306.561494 0.0040 BFGS: 134 15:37:15 -306.561497 0.0039 BFGS: 135 15:37:15 -306.561499 0.0031 BFGS: 136 15:37:15 -306.561501 0.0017 BFGS: 137 15:37:15 -306.561502 0.0010 BFGS: 138 15:37:15 -306.561503 0.0007 BFGS: 139 15:37:15 -306.561503 0.0004 BFGS: 140 15:37:15 -306.561503 0.0002 BFGS: 141 15:37:15 -306.561503 0.0001 BFGS: 142 15:37:15 -306.561503 0.0001 BFGS: 143 15:37:16 -306.561503 0.0001 BFGS: 144 15:37:16 -306.561503 0.0000 BFGS: 145 15:37:16 -306.561503 0.0000 BFGS: 146 15:37:16 -306.561503 0.0000 BFGS: 147 15:37:16 -306.561503 0.0000 BFGS: 148 15:37:16 -306.561503 0.0000 BFGS: 149 15:37:16 -306.561503 0.0000 BFGS: 150 15:37:16 -306.561503 0.0000 BFGS: 151 15:37:16 -306.561503 0.0000 BFGS: 152 15:37:16 -306.561503 0.0000 BFGS: 153 15:37:16 -306.561503 0.0000 BFGS: 154 15:37:16 -306.561503 0.0000 BFGS: 155 15:37:16 -306.561503 0.0000 BFGS: 156 15:37:16 -306.561503 0.0000 BFGS: 157 15:37:16 -306.561503 0.0000 BFGS: 158 15:37:17 -306.561503 0.0000 BFGS: 159 15:37:17 -306.561503 0.0000 BFGS: 160 15:37:17 -306.561503 0.0000 BFGS: 161 15:37:17 -306.561503 0.0000 BFGS: 162 15:37:17 -306.561503 0.0000 BFGS: 163 15:37:17 -306.561503 0.0000 BFGS: 164 15:37:17 -306.561503 0.0000 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