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: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 ==== 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 15:16:23 -181.611676 0.3344 BFGS: 1 15:16:23 -181.622797 0.3272 BFGS: 2 15:16:23 -181.667704 0.2723 BFGS: 3 15:16:23 -181.678212 0.2594 BFGS: 4 15:16:23 -181.708092 0.2202 BFGS: 5 15:16:23 -181.719830 0.1982 BFGS: 6 15:16:23 -181.729943 0.1780 BFGS: 7 15:16:23 -181.745822 0.1471 BFGS: 8 15:16:23 -181.761371 0.1844 BFGS: 9 15:16:23 -181.775992 0.1661 BFGS: 10 15:16:23 -181.787194 0.1848 BFGS: 11 15:16:23 -181.794892 0.1393 BFGS: 12 15:16:23 -181.798502 0.0557 BFGS: 13 15:16:23 -181.799602 0.0278 BFGS: 14 15:16:23 -181.800011 0.0423 BFGS: 15 15:16:23 -181.800273 0.0312 BFGS: 16 15:16:24 -181.800391 0.0200 BFGS: 17 15:16:24 -181.800426 0.0182 BFGS: 18 15:16:24 -181.800443 0.0171 BFGS: 19 15:16:24 -181.800465 0.0159 BFGS: 20 15:16:24 -181.800497 0.0148 BFGS: 21 15:16:24 -181.800538 0.0138 BFGS: 22 15:16:24 -181.800589 0.0142 BFGS: 23 15:16:24 -181.800656 0.0146 BFGS: 24 15:16:24 -181.800743 0.0169 BFGS: 25 15:16:24 -181.800837 0.0150 BFGS: 26 15:16:24 -181.800910 0.0098 BFGS: 27 15:16:24 -181.800948 0.0059 BFGS: 28 15:16:24 -181.800962 0.0029 BFGS: 29 15:16:24 -181.800965 0.0015 BFGS: 30 15:16:24 -181.800965 0.0004 BFGS: 31 15:16:24 -181.800965 0.0001 BFGS: 32 15:16:24 -181.800965 0.0001 BFGS: 33 15:16:24 -181.800965 0.0000 BFGS: 34 15:16:24 -181.800965 0.0000 BFGS: 35 15:16:24 -181.800965 0.0000 BFGS: 36 15:16:24 -181.800965 0.0000 BFGS: 37 15:16:24 -181.800965 0.0000 BFGS: 38 15:16:24 -181.800965 0.0000 Minimization converged after 38 steps. Maximum force component: 2.7402607544191326e-09 eV/Angstrom Maximum stress component: 1.1725384166247517e-10 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 6.12156050e-01] [6.66666663e-01 3.33333337e-01 6.12156050e-01] [6.66666663e-01 3.33333337e-01 3.87843950e-01] [3.33333330e-01 6.66666670e-01 3.87843950e-01] [7.56757776e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.56757783e-01 0.00000000e+00] [2.43242217e-01 2.43242224e-01 9.07403576e-36] [2.43242217e-01 3.33333361e-09 1.36623095e-35] [9.99999997e-01 2.43242224e-01 3.69490509e-36] [7.56757776e-01 7.56757783e-01 0.00000000e+00] [8.68257254e-01 7.36514518e-01 5.00000000e-01] [2.63485482e-01 1.31742746e-01 5.00000000e-01] [8.68257254e-01 1.31742746e-01 5.00000000e-01] [1.31742739e-01 2.63485488e-01 5.00000000e-01] [7.36514512e-01 8.68257261e-01 5.00000000e-01] [1.31742739e-01 8.68257261e-01 5.00000000e-01] [3.81067601e-01 3.33333361e-09 8.12846713e-01] [9.99999997e-01 3.81067607e-01 8.12846713e-01] [6.18932393e-01 6.18932399e-01 8.12846713e-01] [6.18932393e-01 3.33333361e-09 8.12846713e-01] [9.99999997e-01 6.18932399e-01 8.12846713e-01] [3.81067601e-01 3.81067607e-01 8.12846713e-01] [9.99999997e-01 3.81067607e-01 1.87153287e-01] [3.81067601e-01 3.33333361e-09 1.87153287e-01] [6.18932393e-01 6.18932399e-01 1.87153287e-01] [9.99999997e-01 6.18932399e-01 1.87153287e-01] [6.18932393e-01 3.33333361e-09 1.87153287e-01] [3.81067601e-01 3.81067607e-01 1.87153287e-01] [7.90884133e-01 5.81768275e-01 6.86643179e-01] [4.18231725e-01 2.09115867e-01 6.86643179e-01] [7.90884133e-01 2.09115867e-01 6.86643179e-01] [2.09115861e-01 4.18231732e-01 6.86643179e-01] [5.81768268e-01 7.90884139e-01 6.86643179e-01] [2.09115861e-01 7.90884139e-01 6.86643179e-01] [5.81768268e-01 7.90884139e-01 3.13356821e-01] [2.09115861e-01 4.18231732e-01 3.13356821e-01] [2.09115861e-01 7.90884139e-01 3.13356821e-01] [4.18231725e-01 2.09115867e-01 3.13356821e-01] [7.90884133e-01 5.81768275e-01 3.13356821e-01] [7.90884133e-01 2.09115867e-01 3.13356821e-01]] cellpar = Cell([[10.114418986436812, 5.569724279326212e-18, -6.331742088982162e-38], [-5.057209493218406, 8.75934378677394, -2.926485181747109e-37], [2.745077510759126e-36, 8.29574919040252e-36, 10.319794240019165]]) forces = [[ 1.99471743e-30 -5.75825322e-31 -2.74026075e-09] [-9.14245488e-31 4.31868992e-31 -2.74026075e-09] [-1.49603807e-30 8.63737984e-31 2.74026075e-09] [ 9.97358715e-31 -5.75825322e-31 2.74026075e-09] [ 1.77369712e-09 9.77012718e-28 -1.11035470e-47] [-8.86848560e-10 1.53606676e-09 -5.13197876e-47] [-8.86848560e-10 -1.53606676e-09 6.24233346e-47] [-1.77369712e-09 -9.76796783e-28 1.11035470e-47] [ 8.86848560e-10 -1.53606676e-09 5.13197876e-47] [ 8.86848560e-10 1.53606676e-09 -6.24233346e-47] [-1.02842203e-24 2.52894056e-09 -9.36318660e-47] [-2.19012677e-09 -1.26447028e-09 6.05263774e-47] [ 2.19012677e-09 -1.26447028e-09 3.31054887e-47] [ 1.02842203e-24 -2.52894056e-09 9.36318660e-47] [ 2.19012677e-09 1.26447028e-09 -6.05263774e-47] [-2.19012677e-09 1.26447028e-09 -3.31054887e-47] [-1.26373101e-09 -6.95756946e-28 -7.29829414e-10] [ 6.31865506e-10 -1.09442316e-09 -7.29829414e-10] [ 6.31865506e-10 1.09442316e-09 -7.29829414e-10] [ 1.26373101e-09 6.96332771e-28 -7.29829414e-10] [-6.31865506e-10 1.09442316e-09 -7.29829414e-10] [-6.31865506e-10 -1.09442316e-09 -7.29829414e-10] [ 6.31865506e-10 -1.09442316e-09 7.29829414e-10] [-1.26373101e-09 -6.96044858e-28 7.29829414e-10] [ 6.31865506e-10 1.09442316e-09 7.29829414e-10] [-6.31865506e-10 1.09442316e-09 7.29829414e-10] [ 1.26373101e-09 6.95756946e-28 7.29829414e-10] [-6.31865506e-10 -1.09442316e-09 7.29829414e-10] [-3.51869192e-26 -1.95601559e-09 5.87213796e-11] [ 1.69395919e-09 9.78007794e-10 5.87213796e-11] [-1.69395919e-09 9.78007794e-10 5.87213796e-11] [ 3.51869192e-26 1.95601559e-09 5.87213796e-11] [-1.69395919e-09 -9.78007794e-10 5.87213796e-11] [ 1.69395919e-09 -9.78007794e-10 5.87213796e-11] [-1.69395919e-09 -9.78007794e-10 -5.87213796e-11] [ 1.65912721e-25 1.95601559e-09 -5.87213796e-11] [ 1.69395919e-09 -9.78007794e-10 -5.87213796e-11] [ 1.69395919e-09 9.78007794e-10 -5.87213796e-11] [-1.65912721e-25 -1.95601559e-09 -5.87213796e-11] [-1.69395919e-09 9.78007794e-10 -5.87213796e-11]] stress = [ 4.65813090e-11 4.65813090e-11 -1.17253842e-10 -1.62980259e-46 -5.51074789e-47 -1.39294321e-26] energy per atom = -4.545024133670932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0