element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] 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', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 17:25:44 -465.659759 2.9331 BFGS: 1 17:25:45 -466.781381 0.8174 BFGS: 2 17:25:45 -467.178994 0.6216 BFGS: 3 17:25:45 -467.328407 0.5504 BFGS: 4 17:25:46 -467.605750 0.4993 BFGS: 5 17:25:46 -467.768292 0.3281 BFGS: 6 17:25:46 -467.888096 0.3034 BFGS: 7 17:25:46 -468.005506 0.3608 BFGS: 8 17:25:46 -468.184300 0.4930 BFGS: 9 17:25:47 -468.378723 0.4254 BFGS: 10 17:25:47 -468.466513 0.3218 BFGS: 11 17:25:47 -468.525629 0.3047 BFGS: 12 17:25:47 -468.571486 0.2001 BFGS: 13 17:25:47 -468.600209 0.1302 BFGS: 14 17:25:47 -468.634246 0.1190 BFGS: 15 17:25:48 -468.655134 0.1144 BFGS: 16 17:25:48 -468.672360 0.0886 BFGS: 17 17:25:48 -468.679801 0.0624 BFGS: 18 17:25:48 -468.683789 0.0604 BFGS: 19 17:25:48 -468.685824 0.0604 BFGS: 20 17:25:49 -468.686944 0.0612 BFGS: 21 17:25:49 -468.687666 0.0620 BFGS: 22 17:25:49 -468.688410 0.0628 BFGS: 23 17:25:49 -468.689447 0.0638 BFGS: 24 17:25:50 -468.690959 0.0652 BFGS: 25 17:25:50 -468.693014 0.0671 BFGS: 26 17:25:50 -468.695321 0.0693 BFGS: 27 17:25:50 -468.697258 0.0709 BFGS: 28 17:25:51 -468.698634 0.0717 BFGS: 29 17:25:51 -468.699766 0.0718 BFGS: 30 17:25:51 -468.700995 0.0715 BFGS: 31 17:25:51 -468.702578 0.0709 BFGS: 32 17:25:52 -468.704685 0.0698 BFGS: 33 17:25:52 -468.707571 0.0825 BFGS: 34 17:25:53 -468.710729 0.0802 BFGS: 35 17:25:53 -468.714204 0.0756 BFGS: 36 17:25:54 -468.717840 0.0847 BFGS: 37 17:25:54 -468.721453 0.0848 BFGS: 38 17:25:55 -468.724871 0.0781 BFGS: 39 17:25:55 -468.727941 0.0663 BFGS: 40 17:25:55 -468.730534 0.0507 BFGS: 41 17:25:56 -468.732538 0.0464 BFGS: 42 17:25:56 -468.733876 0.0430 BFGS: 43 17:25:57 -468.734479 0.0409 BFGS: 44 17:25:57 -468.734956 0.0400 BFGS: 45 17:25:57 -468.735662 0.0397 BFGS: 46 17:25:58 -468.736194 0.0401 BFGS: 47 17:25:58 -468.736734 0.0406 BFGS: 48 17:25:59 -468.737247 0.0404 BFGS: 49 17:26:00 -468.737737 0.0391 BFGS: 50 17:26:00 -468.738147 0.0371 BFGS: 51 17:26:00 -468.738543 0.0345 BFGS: 52 17:26:01 -468.738991 0.0314 BFGS: 53 17:26:01 -468.739499 0.0282 BFGS: 54 17:26:02 -468.740040 0.0252 BFGS: 55 17:26:02 -468.740646 0.0236 BFGS: 56 17:26:02 -468.741395 0.0254 BFGS: 57 17:26:03 -468.742243 0.0280 BFGS: 58 17:26:04 -468.742936 0.0221 BFGS: 59 17:26:04 -468.743308 0.0122 BFGS: 60 17:26:05 -468.743476 0.0092 BFGS: 61 17:26:05 -468.743582 0.0099 BFGS: 62 17:26:06 -468.743677 0.0107 BFGS: 63 17:26:06 -468.743770 0.0088 BFGS: 64 17:26:07 -468.743861 0.0080 BFGS: 65 17:26:07 -468.743931 0.0060 BFGS: 66 17:26:07 -468.743968 0.0042 BFGS: 67 17:26:08 -468.743985 0.0041 BFGS: 68 17:26:09 -468.743997 0.0033 BFGS: 69 17:26:10 -468.744010 0.0029 BFGS: 70 17:26:10 -468.744019 0.0030 BFGS: 71 17:26:10 -468.744024 0.0015 BFGS: 72 17:26:10 -468.744025 0.0006 BFGS: 73 17:26:11 -468.744025 0.0003 BFGS: 74 17:26:11 -468.744025 0.0002 BFGS: 75 17:26:11 -468.744025 0.0001 BFGS: 76 17:26:11 -468.744025 0.0000 BFGS: 77 17:26:11 -468.744025 0.0000 BFGS: 78 17:26:12 -468.744025 0.0000 BFGS: 79 17:26:12 -468.744025 0.0000 BFGS: 80 17:26:12 -468.744025 0.0000 BFGS: 81 17:26:12 -468.744025 0.0000 BFGS: 82 17:26:13 -468.744025 0.0000 BFGS: 83 17:26:13 -468.744025 0.0000 BFGS: 84 17:26:13 -468.744025 0.0000 BFGS: 85 17:26:14 -468.744025 0.0000 BFGS: 86 17:26:14 -468.744025 0.0000 BFGS: 87 17:26:15 -468.744025 0.0000 BFGS: 88 17:26:15 -468.744025 0.0000 Minimization converged after 88 steps. Maximum force component: 8.167417390081595e-09 eV/Angstrom Maximum stress component: 2.6260667617812138e-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', '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 = [[2.01318456e-33 0.00000000e+00 1.06571017e-36] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.90564323e-33 1.87409058e-01 9.44580729e-01] [0.00000000e+00 8.12590942e-01 9.44580729e-01] [3.12590942e-01 5.00000000e-01 4.44580729e-01] [6.87409058e-01 5.00000000e-01 4.44580729e-01] [5.00000000e-01 6.87409058e-01 5.55419271e-01] [5.00000000e-01 3.12590942e-01 5.55419271e-01] [1.87409058e-01 0.00000000e+00 5.54192709e-02] [8.12590942e-01 0.00000000e+00 5.54192709e-02] [0.00000000e+00 1.25334099e-01 8.50914164e-01] [1.88020791e-33 8.74665901e-01 8.50914164e-01] [3.74665901e-01 5.00000000e-01 3.50914164e-01] [6.25334099e-01 5.00000000e-01 3.50914164e-01] [5.00000000e-01 6.25334099e-01 6.49085836e-01] [5.00000000e-01 3.74665901e-01 6.49085836e-01] [1.25334099e-01 0.00000000e+00 1.49085836e-01] [8.74665901e-01 8.14155453e-33 1.49085836e-01] [2.11446232e-33 3.81068586e-01 5.19620963e-01] [0.00000000e+00 6.18931414e-01 5.19620963e-01] [1.18931414e-01 5.00000000e-01 1.96209633e-02] [8.81068586e-01 5.00000000e-01 1.96209633e-02] [5.00000000e-01 8.81068586e-01 9.80379037e-01] [5.00000000e-01 1.18931414e-01 9.80379037e-01] [3.81068586e-01 5.63060780e-33 4.80379037e-01] [6.18931414e-01 7.00021511e-33 4.80379037e-01] [6.27224890e-33 2.33395106e-01 5.95752978e-01] [0.00000000e+00 7.66604894e-01 5.95752978e-01] [2.66604894e-01 5.00000000e-01 9.57529781e-02] [7.33395106e-01 5.00000000e-01 9.57529781e-02] [5.00000000e-01 7.33395106e-01 9.04247022e-01] [5.00000000e-01 2.66604894e-01 9.04247022e-01] [2.33395106e-01 0.00000000e+00 4.04247022e-01] [7.66604894e-01 2.13050025e-33 4.04247022e-01] [1.66240276e-33 3.78868089e-01 6.68603221e-01] [0.00000000e+00 6.21131911e-01 6.68603221e-01] [1.21131911e-01 5.00000000e-01 1.68603221e-01] [8.78868089e-01 5.00000000e-01 1.68603221e-01] [5.00000000e-01 8.78868089e-01 8.31396779e-01] [5.00000000e-01 1.21131911e-01 8.31396779e-01] [3.78868089e-01 1.44569660e-32 3.31396779e-01] [6.21131911e-01 2.28267884e-33 3.31396779e-01] [1.86790315e-01 3.15667135e-01 4.70121420e-01] [8.13209685e-01 6.84332865e-01 4.70121420e-01] [1.84332865e-01 6.86790315e-01 9.70121420e-01] [8.15667135e-01 3.13209685e-01 9.70121420e-01] [3.13209685e-01 8.15667135e-01 2.98785802e-02] [6.86790315e-01 1.84332865e-01 2.98785802e-02] [3.15667135e-01 1.86790315e-01 5.29878580e-01] [6.84332865e-01 8.13209685e-01 5.29878580e-01] [3.13209685e-01 1.84332865e-01 2.98785802e-02] [6.86790315e-01 8.15667135e-01 2.98785802e-02] [3.15667135e-01 8.13209685e-01 5.29878580e-01] [6.84332865e-01 1.86790315e-01 5.29878580e-01] [1.86790315e-01 6.84332865e-01 4.70121420e-01] [8.13209685e-01 3.15667135e-01 4.70121420e-01] [1.84332865e-01 3.13209685e-01 9.70121420e-01] [8.15667135e-01 6.86790315e-01 9.70121420e-01] [2.03102814e-01 1.19926810e-01 6.09620414e-01] [7.96897186e-01 8.80073190e-01 6.09620414e-01] [3.80073190e-01 7.03102814e-01 1.09620414e-01] [6.19926810e-01 2.96897186e-01 1.09620414e-01] [2.96897186e-01 6.19926810e-01 8.90379586e-01] [7.03102814e-01 3.80073190e-01 8.90379586e-01] [1.19926810e-01 2.03102814e-01 3.90379586e-01] [8.80073190e-01 7.96897186e-01 3.90379586e-01] [2.96897186e-01 3.80073190e-01 8.90379586e-01] [7.03102814e-01 6.19926810e-01 8.90379586e-01] [1.19926810e-01 7.96897186e-01 3.90379586e-01] [8.80073190e-01 2.03102814e-01 3.90379586e-01] [2.03102814e-01 8.80073190e-01 6.09620414e-01] [7.96897186e-01 1.19926810e-01 6.09620414e-01] [3.80073190e-01 2.96897186e-01 1.09620414e-01] [6.19926810e-01 7.03102814e-01 1.09620414e-01] [3.11579466e-01 2.48948169e-01 6.80439167e-01] [6.88420534e-01 7.51051831e-01 6.80439167e-01] [2.51051831e-01 8.11579466e-01 1.80439167e-01] [7.48948169e-01 1.88420534e-01 1.80439167e-01] [1.88420534e-01 7.48948169e-01 8.19560833e-01] [8.11579466e-01 2.51051831e-01 8.19560833e-01] [2.48948169e-01 3.11579466e-01 3.19560833e-01] [7.51051831e-01 6.88420534e-01 3.19560833e-01] [1.88420534e-01 2.51051831e-01 8.19560833e-01] [8.11579466e-01 7.48948169e-01 8.19560833e-01] [2.48948169e-01 6.88420534e-01 3.19560833e-01] [7.51051831e-01 3.11579466e-01 3.19560833e-01] [3.11579466e-01 7.51051831e-01 6.80439167e-01] [6.88420534e-01 2.48948169e-01 6.80439167e-01] [2.51051831e-01 1.88420534e-01 1.80439167e-01] [7.48948169e-01 8.11579466e-01 1.80439167e-01] [1.67223310e-01 3.83776408e-01 7.37585673e-01] [8.32776690e-01 6.16223592e-01 7.37585673e-01] [1.16223592e-01 6.67223310e-01 2.37585673e-01] [8.83776408e-01 3.32776690e-01 2.37585673e-01] [3.32776690e-01 8.83776408e-01 7.62414327e-01] [6.67223310e-01 1.16223592e-01 7.62414327e-01] [3.83776408e-01 1.67223310e-01 2.62414327e-01] [6.16223592e-01 8.32776690e-01 2.62414327e-01] [3.32776690e-01 1.16223592e-01 7.62414327e-01] [6.67223310e-01 8.83776408e-01 7.62414327e-01] [3.83776408e-01 8.32776690e-01 2.62414327e-01] [6.16223592e-01 1.67223310e-01 2.62414327e-01] [1.67223310e-01 6.16223592e-01 7.37585673e-01] [8.32776690e-01 3.83776408e-01 7.37585673e-01] [1.16223592e-01 3.32776690e-01 2.37585673e-01] [8.83776408e-01 6.67223310e-01 2.37585673e-01]] cellpar = Cell([[10.124577727534632, -2.491532920838942e-36, -6.354924585389768e-38], [-5.0627166736197603e-36, 10.124577727534632, -1.1053336149067599e-17], [-2.520667975312222e-36, -2.6372109698238575e-17, 24.48610474620098]]) forces = [[ 4.99222407e-67 -9.98360444e-31 1.08994310e-48] [-2.49590111e-31 9.98360444e-31 -1.08994310e-48] [-9.98360444e-31 -5.09933101e-10 2.52089993e-10] [ 9.98360444e-31 5.09933101e-10 2.52089993e-10] [ 5.09933101e-10 -2.72505202e-28 2.52089993e-10] [-5.09933101e-10 -2.71007661e-28 2.52089993e-10] [ 9.98360444e-31 -5.09933101e-10 -2.52089993e-10] [ 9.98360444e-31 5.09933101e-10 -2.52089993e-10] [-5.09933101e-10 2.70508481e-28 -2.52089993e-10] [ 5.09933101e-10 2.71257251e-28 -2.52089993e-10] [ 5.15981551e-46 -1.10137546e-09 3.37592529e-10] [-5.85486985e-46 1.10137546e-09 3.37592529e-10] [ 1.10137546e-09 -3.63595080e-28 3.37592529e-10] [-1.10137546e-09 -3.63532682e-28 3.37592529e-10] [ 5.85486985e-46 -1.10137546e-09 -3.37592529e-10] [-5.15981551e-46 1.10137546e-09 -3.37592529e-10] [-1.10137546e-09 3.63719875e-28 -3.37592529e-10] [ 1.10137546e-09 3.63595080e-28 -3.37592529e-10] [ 4.43263463e-45 -8.16741739e-09 -3.38616057e-09] [-3.73547298e-45 8.16741739e-09 -3.38616057e-09] [ 8.16741739e-09 3.64697443e-27 -3.38616057e-09] [-8.16741739e-09 3.64797279e-27 -3.38616057e-09] [ 4.99180222e-31 -8.16741739e-09 3.38616057e-09] [ 4.99180222e-31 8.16741739e-09 3.38616057e-09] [-8.16741739e-09 -3.64647525e-27 3.38616057e-09] [ 8.16741739e-09 -3.64697443e-27 3.38616057e-09] [-1.45009433e-46 4.44256281e-10 -7.49323761e-10] [ 2.99284392e-46 -4.44256281e-10 -7.49323761e-10] [-4.44256281e-10 8.06290513e-28 -7.49323761e-10] [ 4.44256281e-10 8.06789694e-28 -7.49323761e-10] [-9.98360444e-31 4.44256281e-10 7.49323761e-10] [ 1.45009433e-46 -4.44256281e-10 7.49323761e-10] [ 4.44256281e-10 -8.06407509e-28 7.49323761e-10] [-4.44256281e-10 -8.06602501e-28 7.49323761e-10] [ 9.58177101e-46 -2.21591495e-09 1.45589606e-09] [-1.25792511e-45 2.21591495e-09 1.45589606e-09] [ 2.21591495e-09 -1.56703588e-27 1.45589606e-09] [-2.21591495e-09 -1.56703588e-27 1.45589606e-09] [ 1.25792511e-45 -2.21591495e-09 -1.45589606e-09] [-9.58177101e-46 2.21591495e-09 -1.45589606e-09] [-2.21591495e-09 1.56828383e-27 -1.45589606e-09] [ 2.21591495e-09 1.56803424e-27 -1.45589606e-09] [-4.21790515e-09 2.61964561e-09 1.17465738e-09] [ 4.21790515e-09 -2.61964561e-09 1.17465738e-09] [-2.61964561e-09 -4.21790515e-09 1.17465738e-09] [ 2.61964561e-09 4.21790515e-09 1.17465738e-09] [ 4.21790515e-09 2.61964561e-09 -1.17465738e-09] [-4.21790515e-09 -2.61964561e-09 -1.17465738e-09] [ 2.61964561e-09 -4.21790515e-09 -1.17465738e-09] [-2.61964561e-09 4.21790515e-09 -1.17465738e-09] [ 4.21790515e-09 -2.61964561e-09 -1.17465738e-09] [-4.21790515e-09 2.61964561e-09 -1.17465738e-09] [ 2.61964561e-09 4.21790515e-09 -1.17465738e-09] [-2.61964561e-09 -4.21790515e-09 -1.17465738e-09] [-4.21790515e-09 -2.61964561e-09 1.17465738e-09] [ 4.21790515e-09 2.61964561e-09 1.17465738e-09] [-2.61964561e-09 4.21790515e-09 1.17465738e-09] [ 2.61964561e-09 -4.21790515e-09 1.17465738e-09] [-2.11191329e-10 1.29946449e-09 -5.04994849e-10] [ 2.11191329e-10 -1.29946449e-09 -5.04994849e-10] [-1.29946449e-09 -2.11191329e-10 -5.04994849e-10] [ 1.29946449e-09 2.11191329e-10 -5.04994849e-10] [ 2.11191329e-10 1.29946449e-09 5.04994849e-10] [-2.11191329e-10 -1.29946449e-09 5.04994849e-10] [ 1.29946449e-09 -2.11191329e-10 5.04994849e-10] [-1.29946449e-09 2.11191329e-10 5.04994849e-10] [ 2.11191329e-10 -1.29946449e-09 5.04994849e-10] [-2.11191329e-10 1.29946449e-09 5.04994849e-10] [ 1.29946449e-09 2.11191329e-10 5.04994849e-10] [-1.29946449e-09 -2.11191329e-10 5.04994849e-10] [-2.11191329e-10 -1.29946449e-09 -5.04994849e-10] [ 2.11191329e-10 1.29946449e-09 -5.04994849e-10] [-1.29946449e-09 2.11191329e-10 -5.04994849e-10] [ 1.29946449e-09 -2.11191329e-10 -5.04994849e-10] [-6.30770198e-10 -1.93819575e-10 1.24653666e-09] [ 6.30770198e-10 1.93819575e-10 1.24653666e-09] [ 1.93819575e-10 -6.30770198e-10 1.24653666e-09] [-1.93819575e-10 6.30770198e-10 1.24653666e-09] [ 6.30770198e-10 -1.93819575e-10 -1.24653666e-09] [-6.30770198e-10 1.93819575e-10 -1.24653666e-09] [-1.93819575e-10 -6.30770198e-10 -1.24653666e-09] [ 1.93819575e-10 6.30770198e-10 -1.24653666e-09] [ 6.30770198e-10 1.93819575e-10 -1.24653666e-09] [-6.30770198e-10 -1.93819575e-10 -1.24653666e-09] [-1.93819575e-10 6.30770198e-10 -1.24653666e-09] [ 1.93819575e-10 -6.30770198e-10 -1.24653666e-09] [-6.30770198e-10 1.93819575e-10 1.24653666e-09] [ 6.30770198e-10 -1.93819575e-10 1.24653666e-09] [ 1.93819575e-10 6.30770198e-10 1.24653666e-09] [-1.93819575e-10 -6.30770198e-10 1.24653666e-09] [-5.74587218e-10 3.46748043e-10 -7.75792926e-11] [ 5.74587218e-10 -3.46748043e-10 -7.75792926e-11] [-3.46748043e-10 -5.74587218e-10 -7.75792926e-11] [ 3.46748043e-10 5.74587218e-10 -7.75792926e-11] [ 5.74587218e-10 3.46748043e-10 7.75792926e-11] [-5.74587218e-10 -3.46748043e-10 7.75792926e-11] [ 3.46748043e-10 -5.74587218e-10 7.75792926e-11] [-3.46748043e-10 5.74587218e-10 7.75792926e-11] [ 5.74587218e-10 -3.46748043e-10 7.75792926e-11] [-5.74587218e-10 3.46748043e-10 7.75792926e-11] [ 3.46748043e-10 5.74587218e-10 7.75792926e-11] [-3.46748043e-10 -5.74587218e-10 7.75792926e-11] [-5.74587218e-10 -3.46748043e-10 -7.75792926e-11] [ 5.74587218e-10 3.46748043e-10 -7.75792926e-11] [-3.46748043e-10 5.74587218e-10 -7.75792926e-11] [ 3.46748043e-10 -5.74587218e-10 -7.75792926e-11]] stress = [-1.53059910e-11 -1.53059910e-11 2.62606676e-11 -2.43630475e-27 -1.73876584e-47 2.00251858e-63] energy per atom = -4.422113444946496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0