element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 14:23:40 -181.716211 0.268898 BFGS: 1 14:23:40 -181.722787 0.267993 BFGS: 2 14:23:40 -181.739015 0.258374 BFGS: 3 14:23:40 -181.745706 0.249115 BFGS: 4 14:23:40 -181.770755 0.207559 BFGS: 5 14:23:40 -181.792091 0.173252 BFGS: 6 14:23:41 -181.810085 0.154866 BFGS: 7 14:23:41 -181.823995 0.152801 BFGS: 8 14:23:41 -181.833429 0.127163 BFGS: 9 14:23:41 -181.840776 0.160151 BFGS: 10 14:23:41 -181.847822 0.126856 BFGS: 11 14:23:41 -181.850253 0.060217 BFGS: 12 14:23:41 -181.850950 0.035320 BFGS: 13 14:23:41 -181.851191 0.023176 BFGS: 14 14:23:41 -181.851397 0.013808 BFGS: 15 14:23:41 -181.851545 0.015163 BFGS: 16 14:23:41 -181.851640 0.013104 BFGS: 17 14:23:41 -181.851692 0.008701 BFGS: 18 14:23:42 -181.851720 0.005409 BFGS: 19 14:23:42 -181.851733 0.004700 BFGS: 20 14:23:42 -181.851739 0.004633 BFGS: 21 14:23:42 -181.851742 0.004555 BFGS: 22 14:23:42 -181.851744 0.004578 BFGS: 23 14:23:42 -181.851745 0.004682 BFGS: 24 14:23:42 -181.851747 0.004805 BFGS: 25 14:23:42 -181.851750 0.004896 BFGS: 26 14:23:42 -181.851755 0.004826 BFGS: 27 14:23:42 -181.851766 0.006348 BFGS: 28 14:23:42 -181.851784 0.008595 BFGS: 29 14:23:42 -181.851804 0.007947 BFGS: 30 14:23:42 -181.851818 0.004034 BFGS: 31 14:23:42 -181.851822 0.001338 BFGS: 32 14:23:42 -181.851823 0.000651 BFGS: 33 14:23:42 -181.851823 0.000366 BFGS: 34 14:23:43 -181.851823 0.000135 BFGS: 35 14:23:43 -181.851823 0.000033 BFGS: 36 14:23:43 -181.851823 0.000007 BFGS: 37 14:23:43 -181.851823 0.000001 BFGS: 38 14:23:43 -181.851823 0.000000 BFGS: 39 14:23:43 -181.851823 0.000000 BFGS: 40 14:23:43 -181.851823 0.000000 Minimization converged after 40 steps. Maximum force component: 1.7244432831726051e-09 eV/Angstrom Maximum stress component: 2.0440201871658404e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.12737078e-01] [6.66666663e-01 3.33333337e-01 6.12737078e-01] [6.66666663e-01 3.33333337e-01 3.87262922e-01] [3.33333330e-01 6.66666670e-01 3.87262922e-01] [7.59443803e-01 3.33333361e-09 9.80668933e-37] [9.99999997e-01 7.59443810e-01 1.31364884e-36] [2.40556190e-01 2.40556197e-01 2.54332673e-36] [2.40556190e-01 3.33333361e-09 1.69030178e-36] [9.99999997e-01 2.40556197e-01 0.00000000e+00] [7.59443803e-01 7.59443810e-01 0.00000000e+00] [8.67382303e-01 7.34764617e-01 5.00000000e-01] [2.65235383e-01 1.32617697e-01 5.00000000e-01] [8.67382303e-01 1.32617697e-01 5.00000000e-01] [1.32617690e-01 2.65235390e-01 5.00000000e-01] [7.34764610e-01 8.67382310e-01 5.00000000e-01] [1.32617690e-01 8.67382310e-01 5.00000000e-01] [3.80662940e-01 3.33333361e-09 8.14330218e-01] [9.99999997e-01 3.80662947e-01 8.14330218e-01] [6.19337053e-01 6.19337060e-01 8.14330218e-01] [6.19337053e-01 3.33333361e-09 8.14330218e-01] [9.99999997e-01 6.19337060e-01 8.14330218e-01] [3.80662940e-01 3.80662947e-01 8.14330218e-01] [9.99999997e-01 3.80662947e-01 1.85669782e-01] [3.80662940e-01 3.33333361e-09 1.85669782e-01] [6.19337053e-01 6.19337060e-01 1.85669782e-01] [9.99999997e-01 6.19337060e-01 1.85669782e-01] [6.19337053e-01 3.33333361e-09 1.85669782e-01] [3.80662940e-01 3.80662947e-01 1.85669782e-01] [7.91001173e-01 5.82002356e-01 6.87917292e-01] [4.17997644e-01 2.08998827e-01 6.87917292e-01] [7.91001173e-01 2.08998827e-01 6.87917292e-01] [2.08998820e-01 4.17997650e-01 6.87917292e-01] [5.82002350e-01 7.91001180e-01 6.87917292e-01] [2.08998820e-01 7.91001180e-01 6.87917292e-01] [5.82002350e-01 7.91001180e-01 3.12082708e-01] [2.08998820e-01 4.17997650e-01 3.12082708e-01] [2.08998820e-01 7.91001180e-01 3.12082708e-01] [4.17997644e-01 2.08998827e-01 3.12082708e-01] [7.91001173e-01 5.82002356e-01 3.12082708e-01] [7.91001173e-01 2.08998827e-01 3.12082708e-01]] cellpar = Cell([[10.135430834614237, 2.2429144929779905e-18, -9.196101567898188e-37], [-5.067715417307118, 8.777540581076044, -4.170823236027907e-37], [1.1692562590252556e-36, -5.516160213306645e-37, 10.300397948227976]]) forces = [[-4.16429435e-32 -7.21276938e-32 5.97509604e-10] [ 4.16429435e-31 -1.44255388e-31 5.97509604e-10] [ 5.83001208e-31 -4.32766163e-31 -5.97509604e-10] [-4.16429435e-32 7.21276938e-32 -5.97509604e-10] [-4.21356565e-10 -9.35323760e-29 1.69282943e-31] [ 2.10678283e-10 -3.64905490e-10 -8.46414713e-32] [ 2.10678283e-10 3.64905490e-10 -5.55698284e-47] [ 4.21356565e-10 9.32438653e-29 -3.82306173e-47] [-2.10678283e-10 3.64905490e-10 -1.73392112e-47] [-2.10678283e-10 -3.64905490e-10 5.55698284e-47] [-4.68972718e-25 1.72444328e-09 -1.72274064e-46] [-1.49341169e-09 -8.62221642e-10 2.21637593e-46] [ 1.49341169e-09 -8.62221642e-10 -4.93635283e-47] [ 2.62177565e-25 -1.72444328e-09 1.72274064e-46] [ 1.49341169e-09 8.62221642e-10 -2.21637593e-46] [-1.49341169e-09 8.62221642e-10 4.93635283e-47] [-9.15969973e-10 -2.02987573e-28 -6.50891430e-10] [ 4.57984986e-10 -7.93253266e-10 -6.50891430e-10] [ 4.57984986e-10 7.93253266e-10 -6.50891430e-10] [ 9.15969973e-10 2.02699062e-28 -6.50891430e-10] [-4.57984986e-10 7.93253266e-10 -6.50891430e-10] [-4.57984986e-10 -7.93253266e-10 -6.50891430e-10] [ 4.57984986e-10 -7.93253266e-10 6.50891430e-10] [-9.15969973e-10 -2.02410552e-28 6.50891430e-10] [ 4.57984986e-10 7.93253266e-10 6.50891430e-10] [-4.57984986e-10 7.93253266e-10 6.50891430e-10] [ 9.15969973e-10 2.03276084e-28 6.50891430e-10] [-4.57984986e-10 -7.93253266e-10 6.50891430e-10] [ 1.15371520e-26 2.07396554e-10 1.59830436e-09] [-1.79610684e-10 -1.03698277e-10 1.59830436e-09] [ 1.79610684e-10 -1.03698277e-10 1.59830436e-09] [ 4.01616363e-26 -2.07396554e-10 1.59830436e-09] [ 1.79610684e-10 1.03698277e-10 1.59830436e-09] [-1.79610684e-10 1.03698277e-10 1.59830436e-09] [ 1.79610684e-10 1.03698277e-10 -1.59830436e-09] [ 4.01616363e-26 -2.07396554e-10 -1.59830436e-09] [-1.79610684e-10 1.03698277e-10 -1.59830436e-09] [-1.79610684e-10 -1.03698277e-10 -1.59830436e-09] [-4.01616363e-26 2.07396554e-10 -1.59830436e-09] [ 1.79610684e-10 -1.03698277e-10 -1.59830436e-09]] stress = [ 2.04402019e-11 2.04402019e-11 1.51257347e-11 2.72661366e-34 4.72263339e-34 -6.51815824e-27] energy per atom = -4.54629557274144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0