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: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_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 15:36:56 -259.653212 0.4261 BFGS: 1 15:36:56 -259.703911 0.3112 BFGS: 2 15:36:56 -259.733185 0.3099 BFGS: 3 15:36:57 -259.738010 0.3049 BFGS: 4 15:36:57 -259.767288 0.2623 BFGS: 5 15:36:57 -259.787801 0.2204 BFGS: 6 15:36:58 -259.804979 0.1807 BFGS: 7 15:36:58 -259.820038 0.1442 BFGS: 8 15:36:58 -259.834543 0.1472 BFGS: 9 15:36:58 -259.849937 0.1526 BFGS: 10 15:36:58 -259.865811 0.1304 BFGS: 11 15:36:59 -259.877862 0.1283 BFGS: 12 15:36:59 -259.884712 0.0805 BFGS: 13 15:36:59 -259.887201 0.0574 BFGS: 14 15:36:59 -259.888192 0.0595 BFGS: 15 15:36:59 -259.889055 0.0643 BFGS: 16 15:36:59 -259.890252 0.0714 BFGS: 17 15:37:00 -259.891750 0.0785 BFGS: 18 15:37:00 -259.893023 0.0809 BFGS: 19 15:37:00 -259.893787 0.0784 BFGS: 20 15:37:00 -259.894304 0.0746 BFGS: 21 15:37:00 -259.894863 0.0709 BFGS: 22 15:37:00 -259.895541 0.0685 BFGS: 23 15:37:00 -259.896325 0.0683 BFGS: 24 15:37:01 -259.897283 0.0695 BFGS: 25 15:37:01 -259.898598 0.0704 BFGS: 26 15:37:01 -259.900395 0.0686 BFGS: 27 15:37:01 -259.902495 0.0615 BFGS: 28 15:37:01 -259.904502 0.0812 BFGS: 29 15:37:01 -259.906265 0.0935 BFGS: 30 15:37:01 -259.907931 0.0896 BFGS: 31 15:37:01 -259.909584 0.0943 BFGS: 32 15:37:01 -259.911134 0.1011 BFGS: 33 15:37:01 -259.912515 0.0868 BFGS: 34 15:37:01 -259.913667 0.0548 BFGS: 35 15:37:01 -259.914450 0.0250 BFGS: 36 15:37:01 -259.914853 0.0257 BFGS: 37 15:37:02 -259.915077 0.0235 BFGS: 38 15:37:02 -259.915309 0.0173 BFGS: 39 15:37:02 -259.915632 0.0234 BFGS: 40 15:37:02 -259.915971 0.0206 BFGS: 41 15:37:02 -259.916172 0.0134 BFGS: 42 15:37:02 -259.916229 0.0058 BFGS: 43 15:37:02 -259.916239 0.0021 BFGS: 44 15:37:02 -259.916241 0.0016 BFGS: 45 15:37:02 -259.916242 0.0012 BFGS: 46 15:37:02 -259.916243 0.0008 BFGS: 47 15:37:02 -259.916243 0.0005 BFGS: 48 15:37:02 -259.916243 0.0002 BFGS: 49 15:37:02 -259.916243 0.0001 BFGS: 50 15:37:03 -259.916243 0.0001 BFGS: 51 15:37:03 -259.916243 0.0000 BFGS: 52 15:37:03 -259.916243 0.0000 BFGS: 53 15:37:03 -259.916243 0.0000 BFGS: 54 15:37:03 -259.916243 0.0000 BFGS: 55 15:37:03 -259.916243 0.0000 BFGS: 56 15:37:03 -259.916243 0.0000 BFGS: 57 15:37:03 -259.916243 0.0000 BFGS: 58 15:37:03 -259.916243 0.0000 BFGS: 59 15:37:03 -259.916243 0.0000 BFGS: 60 15:37:03 -259.916243 0.0000 BFGS: 61 15:37:03 -259.916243 0.0000 BFGS: 62 15:37:04 -259.916243 0.0000 BFGS: 63 15:37:04 -259.916243 0.0000 BFGS: 64 15:37:04 -259.916243 0.0000 Minimization converged after 64 steps. Maximum force component: 5.126422383239972e-09 eV/Angstrom Maximum stress component: 2.877668563237425e-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 4.28036509e-01] [6.66666663e-01 3.33333337e-01 5.71963491e-01] [3.33333330e-01 6.66666670e-01 5.71192603e-01] [6.66666663e-01 3.33333337e-01 4.28807397e-01] [1.34087424e-01 8.65912576e-01 4.99830219e-01] [1.34087424e-01 2.68174859e-01 4.99830219e-01] [7.31825141e-01 8.65912576e-01 4.99830219e-01] [8.65912569e-01 1.34087431e-01 5.00169781e-01] [2.68174852e-01 1.34087431e-01 5.00169781e-01] [8.65912569e-01 7.31825148e-01 5.00169781e-01] [2.07900501e-01 7.92099499e-01 6.21884965e-01] [2.07900501e-01 4.15801012e-01 6.21884965e-01] [5.84198988e-01 7.92099499e-01 6.21884965e-01] [7.92099492e-01 2.07900508e-01 3.78115035e-01] [4.15801006e-01 2.07900508e-01 3.78115035e-01] [7.92099492e-01 5.84198994e-01 3.78115035e-01] [2.07745539e-01 7.92254461e-01 3.77592059e-01] [2.07745539e-01 4.15491088e-01 3.77592059e-01] [5.84508912e-01 7.92254461e-01 3.77592059e-01] [7.92254454e-01 2.07745546e-01 6.22407941e-01] [4.15491082e-01 2.07745546e-01 6.22407941e-01] [7.92254454e-01 5.84508918e-01 6.22407941e-01] [6.20202409e-01 4.76547908e-04 2.94661696e-01] [9.99523452e-01 6.19725871e-01 2.94661696e-01] [3.80274129e-01 3.79797591e-01 2.94661696e-01] [4.76541242e-04 6.20202415e-01 7.05338304e-01] [6.19725864e-01 9.99523459e-01 7.05338304e-01] [3.79797585e-01 3.80274136e-01 7.05338304e-01] [3.79797585e-01 9.99523459e-01 7.05338304e-01] [4.76541242e-04 3.80274136e-01 7.05338304e-01] [6.19725864e-01 6.20202415e-01 7.05338304e-01] [9.99523452e-01 3.79797591e-01 2.94661696e-01] [3.80274129e-01 4.76547908e-04 2.94661696e-01] [6.20202409e-01 6.19725871e-01 2.94661696e-01] [7.56007620e-01 7.54501131e-01 1.74003414e-01] [2.45498869e-01 1.50649902e-03 1.74003414e-01] [9.98493501e-01 2.43992380e-01 1.74003414e-01] [7.54501125e-01 7.56007627e-01 8.25996586e-01] [1.50649236e-03 2.45498875e-01 8.25996586e-01] [2.43992373e-01 9.98493508e-01 8.25996586e-01] [2.43992373e-01 2.45498875e-01 8.25996586e-01] [7.54501125e-01 9.98493508e-01 8.25996586e-01] [1.50649236e-03 7.56007627e-01 8.25996586e-01] [2.45498869e-01 2.43992380e-01 1.74003414e-01] [9.98493501e-01 7.54501131e-01 1.74003414e-01] [7.56007620e-01 1.50649902e-03 1.74003414e-01] [5.78760225e-01 9.11780871e-01 5.79915999e-02] [8.82191288e-02 6.66979364e-01 5.79915999e-02] [3.33020636e-01 4.21239775e-01 5.79915999e-02] [9.11780865e-01 5.78760232e-01 9.42008400e-01] [6.66979357e-01 8.82191355e-02 9.42008400e-01] [4.21239768e-01 3.33020643e-01 9.42008400e-01] [4.21239768e-01 8.82191355e-02 9.42008400e-01] [9.11780865e-01 3.33020643e-01 9.42008400e-01] [6.66979357e-01 5.78760232e-01 9.42008400e-01] [8.82191288e-02 4.21239775e-01 5.79915999e-02] [3.33020636e-01 9.11780871e-01 5.79915999e-02] [5.78760225e-01 6.66979364e-01 5.79915999e-02]] cellpar = Cell([[9.898214260117385, 1.576415291046387e-18, 2.9528237953311696e-37], [-4.949107130058692, 8.572105001363054, 2.7692109274117925e-37], [-1.2206978729976774e-36, -7.810417786168517e-37, 16.203165565197374]]) forces = [[ 3.25346428e-31 -5.75187196e-47 1.19433421e-09] [ 3.25346428e-31 -5.63516543e-31 -1.19433421e-09] [-1.62673214e-31 -1.40879136e-30 1.17021088e-09] [ 3.25346428e-31 5.63516543e-31 -1.17021088e-09] [-1.62173827e-09 9.36311027e-10 -6.25989016e-10] [-5.83707464e-26 -1.87262205e-09 -6.25989016e-10] [ 1.62173827e-09 9.36311027e-10 -6.25989016e-10] [ 1.62173827e-09 -9.36311027e-10 6.25989016e-10] [-1.62173827e-09 -9.36311027e-10 6.25989016e-10] [-1.97492095e-25 1.87262205e-09 6.25989016e-10] [ 1.76643537e-09 -1.01985194e-09 -1.62445776e-10] [ 2.48533866e-26 2.03970388e-09 -1.62445776e-10] [-1.76643537e-09 -1.01985194e-09 -1.62445776e-10] [-1.76643537e-09 1.01985194e-09 1.62445776e-10] [ 1.76643537e-09 1.01985194e-09 1.62445776e-10] [ 1.81941767e-25 -2.03970388e-09 1.62445776e-10] [-3.93607638e-10 2.27249476e-10 6.29206071e-11] [ 3.91423908e-26 -4.54498952e-10 6.29206071e-11] [ 3.93607638e-10 2.27249476e-10 6.29206071e-11] [ 3.93607638e-10 -2.27249476e-10 -6.29206071e-11] [-3.93607638e-10 -2.27249476e-10 -6.29206071e-11] [ 6.42551858e-26 4.54498952e-10 -6.29206071e-11] [ 1.10633787e-09 -8.46025855e-10 -1.30332842e-09] [ 1.79510950e-10 1.38112962e-09 -1.30332842e-09] [-1.28584882e-09 -5.35103769e-10 -1.30332842e-09] [-1.28584882e-09 5.35103769e-10 1.30332842e-09] [ 1.10633787e-09 8.46025855e-10 1.30332842e-09] [ 1.79510950e-10 -1.38112962e-09 1.30332842e-09] [-1.10633787e-09 8.46025855e-10 1.30332842e-09] [-1.79510950e-10 -1.38112962e-09 1.30332842e-09] [ 1.28584882e-09 5.35103769e-10 1.30332842e-09] [ 1.28584882e-09 -5.35103769e-10 -1.30332842e-09] [-1.10633787e-09 -8.46025855e-10 -1.30332842e-09] [-1.79510950e-10 1.38112962e-09 -1.30332842e-09] [-2.92701288e-11 2.35827807e-09 3.39681654e-09] [-2.02769366e-09 -1.20448771e-09 3.39681654e-09] [ 2.05696379e-09 -1.15379036e-09 3.39681654e-09] [ 2.05696379e-09 1.15379036e-09 -3.39681654e-09] [-2.92701288e-11 -2.35827807e-09 -3.39681654e-09] [-2.02769366e-09 1.20448771e-09 -3.39681654e-09] [ 2.92701288e-11 -2.35827807e-09 -3.39681654e-09] [ 2.02769366e-09 1.20448771e-09 -3.39681654e-09] [-2.05696379e-09 1.15379036e-09 -3.39681654e-09] [-2.05696379e-09 -1.15379036e-09 3.39681654e-09] [ 2.92701288e-11 2.35827807e-09 3.39681654e-09] [ 2.02769366e-09 -1.20448771e-09 3.39681654e-09] [ 4.29294682e-09 -2.81724276e-09 -3.83120067e-09] [ 2.93330392e-10 5.12642238e-09 -3.83120067e-09] [-4.58627721e-09 -2.30917962e-09 -3.83120067e-09] [-4.58627721e-09 2.30917962e-09 3.83120067e-09] [ 4.29294682e-09 2.81724276e-09 3.83120067e-09] [ 2.93330392e-10 -5.12642238e-09 3.83120067e-09] [-4.29294682e-09 2.81724276e-09 3.83120067e-09] [-2.93330392e-10 -5.12642238e-09 3.83120067e-09] [ 4.58627721e-09 2.30917962e-09 3.83120067e-09] [ 4.58627721e-09 -2.30917962e-09 -3.83120067e-09] [-4.29294682e-09 -2.81724276e-09 -3.83120067e-09] [-2.93330392e-10 5.12642238e-09 -3.83120067e-09]] stress = [-7.49929939e-12 -7.49929939e-12 -2.87766856e-11 1.89317965e-33 3.27908334e-33 -2.37463527e-27] energy per atom = -4.481314537565408 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0