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 14:42:55 -259.653212 0.426069 BFGS: 1 14:42:56 -259.703911 0.311163 BFGS: 2 14:42:56 -259.733185 0.309891 BFGS: 3 14:42:57 -259.738010 0.304852 BFGS: 4 14:42:57 -259.767288 0.262270 BFGS: 5 14:42:57 -259.787801 0.220414 BFGS: 6 14:42:57 -259.804979 0.180650 BFGS: 7 14:42:57 -259.820038 0.144215 BFGS: 8 14:42:57 -259.834543 0.147241 BFGS: 9 14:42:58 -259.849937 0.152569 BFGS: 10 14:42:58 -259.865811 0.130404 BFGS: 11 14:42:58 -259.877862 0.128284 BFGS: 12 14:42:58 -259.884712 0.080466 BFGS: 13 14:42:58 -259.887201 0.057421 BFGS: 14 14:42:58 -259.888192 0.059505 BFGS: 15 14:42:59 -259.889055 0.064302 BFGS: 16 14:42:59 -259.890252 0.071438 BFGS: 17 14:42:59 -259.891750 0.078515 BFGS: 18 14:42:59 -259.893023 0.080911 BFGS: 19 14:42:59 -259.893787 0.078368 BFGS: 20 14:42:59 -259.894304 0.074557 BFGS: 21 14:42:59 -259.894863 0.070888 BFGS: 22 14:42:59 -259.895541 0.068513 BFGS: 23 14:43:00 -259.896325 0.068260 BFGS: 24 14:43:00 -259.897283 0.069461 BFGS: 25 14:43:00 -259.898598 0.070446 BFGS: 26 14:43:00 -259.900395 0.068622 BFGS: 27 14:43:00 -259.902495 0.061549 BFGS: 28 14:43:00 -259.904502 0.081222 BFGS: 29 14:43:00 -259.906265 0.093521 BFGS: 30 14:43:01 -259.907931 0.089586 BFGS: 31 14:43:01 -259.909584 0.094282 BFGS: 32 14:43:01 -259.911134 0.101099 BFGS: 33 14:43:01 -259.912515 0.086850 BFGS: 34 14:43:02 -259.913667 0.054772 BFGS: 35 14:43:02 -259.914450 0.024966 BFGS: 36 14:43:02 -259.914853 0.025669 BFGS: 37 14:43:02 -259.915077 0.023508 BFGS: 38 14:43:02 -259.915309 0.017350 BFGS: 39 14:43:02 -259.915632 0.023445 BFGS: 40 14:43:02 -259.915971 0.020612 BFGS: 41 14:43:02 -259.916172 0.013442 BFGS: 42 14:43:02 -259.916229 0.005761 BFGS: 43 14:43:02 -259.916239 0.002127 BFGS: 44 14:43:02 -259.916241 0.001569 BFGS: 45 14:43:02 -259.916242 0.001162 BFGS: 46 14:43:02 -259.916243 0.000759 BFGS: 47 14:43:02 -259.916243 0.000521 BFGS: 48 14:43:02 -259.916243 0.000221 BFGS: 49 14:43:02 -259.916243 0.000100 BFGS: 50 14:43:02 -259.916243 0.000071 BFGS: 51 14:43:03 -259.916243 0.000038 BFGS: 52 14:43:03 -259.916243 0.000033 BFGS: 53 14:43:03 -259.916243 0.000022 BFGS: 54 14:43:03 -259.916243 0.000010 BFGS: 55 14:43:03 -259.916243 0.000003 BFGS: 56 14:43:03 -259.916243 0.000001 BFGS: 57 14:43:03 -259.916243 0.000000 BFGS: 58 14:43:03 -259.916243 0.000000 BFGS: 59 14:43:03 -259.916243 0.000000 BFGS: 60 14:43:03 -259.916243 0.000000 BFGS: 61 14:43:04 -259.916243 0.000000 BFGS: 62 14:43:04 -259.916243 0.000000 BFGS: 63 14:43:04 -259.916243 0.000000 BFGS: 64 14:43:04 -259.916243 0.000000 Minimization converged after 64 steps. Maximum force component: 5.126440015287257e-09 eV/Angstrom Maximum stress component: 2.8777095541550898e-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([[9.898214260117388, -2.0300467082713407e-18, -8.991629798259815e-38], [-4.949107130058694, 8.57210500136305, 1.062619052912825e-37], [-1.7059045403409943e-36, -8.06145043948153e-37, 16.20316556519737]]) forces = [[-1.25742687e-46 -5.94211700e-47 1.19433973e-09] [-3.25346428e-31 5.63516543e-31 -1.19433973e-09] [-1.30138571e-30 -5.79527612e-47 1.17019001e-09] [ 1.95207857e-30 -2.25406617e-30 -1.17019001e-09] [-1.62174830e-09 9.36316816e-10 -6.25989700e-10] [ 7.34118346e-26 -1.87263363e-09 -6.25989700e-10] [ 1.62174830e-09 9.36316816e-10 -6.25989700e-10] [ 1.62174830e-09 -9.36316816e-10 6.25989700e-10] [-1.62174830e-09 -9.36316816e-10 6.25989700e-10] [-7.34118346e-26 1.87263363e-09 6.25989700e-10] [ 1.76643296e-09 -1.01985054e-09 -1.62445440e-10] [ 3.14559309e-25 2.03970109e-09 -1.62445440e-10] [-1.76643296e-09 -1.01985054e-09 -1.62445440e-10] [-1.76643296e-09 1.01985054e-09 1.62445440e-10] [ 1.76643296e-09 1.01985054e-09 1.62445440e-10] [ 3.54893839e-25 -2.03970109e-09 1.62445440e-10] [-3.93602960e-10 2.27246775e-10 6.29143106e-11] [ 2.09139656e-27 -4.54493550e-10 6.29143106e-11] [ 3.93602960e-10 2.27246775e-10 6.29143106e-11] [ 3.93602960e-10 -2.27246775e-10 -6.29143106e-11] [-3.93602960e-10 -2.27246775e-10 -6.29143106e-11] [ 1.01755256e-26 4.54493550e-10 -6.29143106e-11] [ 1.10633681e-09 -8.46030985e-10 -1.30333963e-09] [ 1.79515922e-10 1.38113127e-09 -1.30333963e-09] [-1.28585273e-09 -5.35100288e-10 -1.30333963e-09] [-1.28585273e-09 5.35100288e-10 1.30333963e-09] [ 1.10633681e-09 8.46030985e-10 1.30333963e-09] [ 1.79515922e-10 -1.38113127e-09 1.30333963e-09] [-1.10633681e-09 8.46030985e-10 1.30333963e-09] [-1.79515922e-10 -1.38113127e-09 1.30333963e-09] [ 1.28585273e-09 5.35100288e-10 1.30333963e-09] [ 1.28585273e-09 -5.35100288e-10 -1.30333963e-09] [-1.10633681e-09 -8.46030985e-10 -1.30333963e-09] [-1.79515922e-10 1.38113127e-09 -1.30333963e-09] [-2.92773452e-11 2.35827815e-09 3.39681553e-09] [-2.02769012e-09 -1.20449400e-09 3.39681553e-09] [ 2.05696746e-09 -1.15378415e-09 3.39681553e-09] [ 2.05696746e-09 1.15378415e-09 -3.39681553e-09] [-2.92773452e-11 -2.35827815e-09 -3.39681553e-09] [-2.02769012e-09 1.20449400e-09 -3.39681553e-09] [ 2.92773452e-11 -2.35827815e-09 -3.39681553e-09] [ 2.02769012e-09 1.20449400e-09 -3.39681553e-09] [-2.05696746e-09 1.15378415e-09 -3.39681553e-09] [-2.05696746e-09 -1.15378415e-09 3.39681553e-09] [ 2.92773452e-11 2.35827815e-09 3.39681553e-09] [ 2.02769012e-09 -1.20449400e-09 3.39681553e-09] [ 4.29295352e-09 -2.81726641e-09 -3.83114937e-09] [ 2.93347522e-10 5.12644002e-09 -3.83114937e-09] [-4.58630105e-09 -2.30917360e-09 -3.83114937e-09] [-4.58630105e-09 2.30917360e-09 3.83114937e-09] [ 4.29295352e-09 2.81726641e-09 3.83114937e-09] [ 2.93347522e-10 -5.12644002e-09 3.83114937e-09] [-4.29295352e-09 2.81726641e-09 3.83114937e-09] [-2.93347522e-10 -5.12644002e-09 3.83114937e-09] [ 4.58630105e-09 2.30917360e-09 3.83114937e-09] [ 4.58630105e-09 -2.30917360e-09 -3.83114937e-09] [-4.29295352e-09 -2.81726641e-09 -3.83114937e-09] [-2.93347522e-10 5.12644002e-09 -3.83114937e-09]] stress = [-7.49953592e-12 -7.49953592e-12 -2.87770955e-11 -5.76089700e-47 -2.09493530e-47 3.28438720e-27] energy per atom = -4.481314537565407 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0