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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 16:26:32 -262.273691 0.537884 BFGS: 1 16:26:32 -262.329778 0.255058 BFGS: 2 16:26:32 -262.353374 0.161406 BFGS: 3 16:26:32 -262.355885 0.166557 BFGS: 4 16:26:32 -262.359001 0.170728 BFGS: 5 16:26:32 -262.360278 0.169237 BFGS: 6 16:26:32 -262.363281 0.162258 BFGS: 7 16:26:32 -262.366502 0.152360 BFGS: 8 16:26:32 -262.370466 0.138639 BFGS: 9 16:26:32 -262.374294 0.125762 BFGS: 10 16:26:32 -262.378664 0.112722 BFGS: 11 16:26:32 -262.383572 0.099765 BFGS: 12 16:26:32 -262.388348 0.088277 BFGS: 13 16:26:32 -262.392735 0.111610 BFGS: 14 16:26:32 -262.396508 0.122328 BFGS: 15 16:26:32 -262.400470 0.102616 BFGS: 16 16:26:32 -262.404820 0.107944 BFGS: 17 16:26:32 -262.409109 0.143709 BFGS: 18 16:26:32 -262.413240 0.158737 BFGS: 19 16:26:32 -262.417262 0.153750 BFGS: 20 16:26:32 -262.421290 0.133930 BFGS: 21 16:26:32 -262.425352 0.104859 BFGS: 22 16:26:32 -262.429354 0.084979 BFGS: 23 16:26:32 -262.433094 0.082884 BFGS: 24 16:26:32 -262.436261 0.084348 BFGS: 25 16:26:32 -262.438311 0.085078 BFGS: 26 16:26:32 -262.439147 0.084106 BFGS: 27 16:26:32 -262.440521 0.080246 BFGS: 28 16:26:32 -262.441557 0.075547 BFGS: 29 16:26:32 -262.443110 0.066659 BFGS: 30 16:26:32 -262.444661 0.056325 BFGS: 31 16:26:32 -262.446139 0.045777 BFGS: 32 16:26:32 -262.447440 0.045464 BFGS: 33 16:26:32 -262.448881 0.051192 BFGS: 34 16:26:32 -262.450374 0.063549 BFGS: 35 16:26:32 -262.451463 0.052136 BFGS: 36 16:26:32 -262.451958 0.029434 BFGS: 37 16:26:32 -262.452157 0.026207 BFGS: 38 16:26:32 -262.452275 0.019011 BFGS: 39 16:26:32 -262.452352 0.009014 BFGS: 40 16:26:32 -262.452388 0.004787 BFGS: 41 16:26:32 -262.452403 0.002979 BFGS: 42 16:26:32 -262.452410 0.003003 BFGS: 43 16:26:32 -262.452415 0.002711 BFGS: 44 16:26:32 -262.452420 0.002707 BFGS: 45 16:26:32 -262.452426 0.004068 BFGS: 46 16:26:32 -262.452432 0.003968 BFGS: 47 16:26:32 -262.452434 0.002086 BFGS: 48 16:26:32 -262.452434 0.000630 BFGS: 49 16:26:32 -262.452434 0.000146 BFGS: 50 16:26:32 -262.452434 0.000060 BFGS: 51 16:26:32 -262.452434 0.000035 BFGS: 52 16:26:32 -262.452434 0.000021 BFGS: 53 16:26:32 -262.452434 0.000015 BFGS: 54 16:26:32 -262.452434 0.000009 BFGS: 55 16:26:32 -262.452434 0.000005 BFGS: 56 16:26:32 -262.452434 0.000002 BFGS: 57 16:26:32 -262.452434 0.000001 BFGS: 58 16:26:32 -262.452434 0.000000 BFGS: 59 16:26:32 -262.452434 0.000000 BFGS: 60 16:26:32 -262.452434 0.000000 BFGS: 61 16:26:32 -262.452434 0.000000 BFGS: 62 16:26:32 -262.452434 0.000000 Minimization converged after 62 steps. Maximum force component: 7.055149861314356e-09 eV/Angstrom Maximum stress component: 4.9056900528613134e-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 4.26351069e-01] [6.66666663e-01 3.33333337e-01 5.73648931e-01] [3.33333330e-01 6.66666670e-01 5.73359560e-01] [6.66666663e-01 3.33333337e-01 4.26640440e-01] [1.33429461e-01 8.66570539e-01 4.99931220e-01] [1.33429461e-01 2.66858931e-01 4.99931220e-01] [7.33141069e-01 8.66570539e-01 4.99931220e-01] [8.66570533e-01 1.33429467e-01 5.00068780e-01] [2.66858925e-01 1.33429467e-01 5.00068780e-01] [8.66570533e-01 7.33141075e-01 5.00068780e-01] [2.09306650e-01 7.90693350e-01 6.22486774e-01] [2.09306650e-01 4.18613310e-01 6.22486774e-01] [5.81386690e-01 7.90693350e-01 6.22486774e-01] [7.90693343e-01 2.09306657e-01 3.77513226e-01] [4.18613303e-01 2.09306657e-01 3.77513226e-01] [7.90693343e-01 5.81386697e-01 3.77513226e-01] [2.09239383e-01 7.90760617e-01 3.77295310e-01] [2.09239383e-01 4.18478776e-01 3.77295310e-01] [5.81521224e-01 7.90760617e-01 3.77295310e-01] [7.90760610e-01 2.09239390e-01 6.22704690e-01] [4.18478769e-01 2.09239390e-01 6.22704690e-01] [7.90760610e-01 5.81521231e-01 6.22704690e-01] [6.19834168e-01 2.47567445e-04 2.94996115e-01] [9.99752433e-01 6.19586610e-01 2.94996115e-01] [3.80413390e-01 3.80165832e-01 2.94996115e-01] [2.47560779e-04 6.19834175e-01 7.05003885e-01] [6.19586604e-01 9.99752439e-01 7.05003885e-01] [3.80165825e-01 3.80413396e-01 7.05003885e-01] [3.80165825e-01 9.99752439e-01 7.05003885e-01] [2.47560779e-04 3.80413396e-01 7.05003885e-01] [6.19586604e-01 6.19834175e-01 7.05003885e-01] [9.99752433e-01 3.80165832e-01 2.94996115e-01] [3.80413390e-01 2.47567445e-04 2.94996115e-01] [6.19834168e-01 6.19586610e-01 2.94996115e-01] [7.58919370e-01 7.58693401e-01 1.73417838e-01] [2.41306599e-01 2.25979467e-04 1.73417838e-01] [9.99774021e-01 2.41080630e-01 1.73417838e-01] [7.58693394e-01 7.58919377e-01 8.26582162e-01] [2.25972800e-04 2.41306606e-01 8.26582162e-01] [2.41080623e-01 9.99774027e-01 8.26582162e-01] [2.41080623e-01 2.41306606e-01 8.26582162e-01] [7.58693394e-01 9.99774027e-01 8.26582162e-01] [2.25972800e-04 7.58919377e-01 8.26582162e-01] [2.41306599e-01 2.41080630e-01 1.73417838e-01] [9.99774021e-01 7.58693401e-01 1.73417838e-01] [7.58919370e-01 2.25979467e-04 1.73417838e-01] [5.76472719e-01 9.09647240e-01 5.78680489e-02] [9.03527599e-02 6.66825489e-01 5.78680489e-02] [3.33174511e-01 4.23527281e-01 5.78680489e-02] [9.09647233e-01 5.76472725e-01 9.42131951e-01] [6.66825482e-01 9.03527666e-02 9.42131951e-01] [4.23527275e-01 3.33174518e-01 9.42131951e-01] [4.23527275e-01 9.03527666e-02 9.42131951e-01] [9.09647233e-01 3.33174518e-01 9.42131951e-01] [6.66825482e-01 5.76472725e-01 9.42131951e-01] [9.03527599e-02 4.23527281e-01 5.78680489e-02] [3.33174511e-01 9.09647240e-01 5.78680489e-02] [5.76472719e-01 6.66825489e-01 5.78680489e-02]] cellpar = Cell([[10.083598074568297, 3.574179315910041e-18, -2.799080311068012e-37], [-5.041799037284148, 8.732652094127992, 4.2167170144502996e-39], [1.38846853437503e-37, 1.2365538390806367e-37, 15.83556647175681]]) forces = [[-6.62879692e-31 8.21293196e-48 1.08185478e-09] [ 2.48579885e-31 -8.61105979e-31 -1.08185478e-09] [ 4.97159769e-31 -5.74070653e-31 -5.44649566e-09] [-4.97159769e-31 5.74070653e-31 5.44649566e-09] [-2.32330043e-09 1.34135813e-09 4.27874700e-10] [-3.16220806e-26 -2.68271625e-09 4.27874700e-10] [ 2.32330043e-09 1.34135813e-09 4.27874700e-10] [ 2.32330043e-09 -1.34135813e-09 -4.27874700e-10] [-2.32330043e-09 -1.34135813e-09 -4.27874700e-10] [ 2.38417234e-25 2.68271625e-09 -4.27874700e-10] [-1.08674686e-09 6.27433589e-10 1.30659309e-09] [-2.53481881e-26 -1.25486718e-09 1.30659309e-09] [ 1.08674686e-09 6.27433589e-10 1.30659309e-09] [ 1.08674686e-09 -6.27433589e-10 -1.30659309e-09] [-1.08674686e-09 -6.27433589e-10 -1.30659309e-09] [-1.04979262e-25 1.25486718e-09 -1.30659309e-09] [ 3.82332758e-09 -2.20739921e-09 4.79542734e-11] [-6.54655598e-25 4.41479842e-09 4.79542734e-11] [-3.82332758e-09 -2.20739921e-09 4.79542734e-11] [-3.82332758e-09 2.20739921e-09 -4.79542734e-11] [ 3.82332758e-09 2.20739921e-09 -4.79542734e-11] [ 6.54655598e-25 -4.41479842e-09 -4.79542734e-11] [ 6.53528605e-09 1.79701955e-09 -4.89134921e-09] [-4.82390760e-09 4.76121397e-09 -4.89134921e-09] [-1.71137845e-09 -6.55823352e-09 -4.89134921e-09] [-1.71137845e-09 6.55823352e-09 4.89134921e-09] [ 6.53528605e-09 -1.79701955e-09 4.89134921e-09] [-4.82390760e-09 -4.76121397e-09 4.89134921e-09] [-6.53528605e-09 -1.79701955e-09 4.89134921e-09] [ 4.82390760e-09 -4.76121397e-09 4.89134921e-09] [ 1.71137845e-09 6.55823352e-09 4.89134921e-09] [ 1.71137845e-09 -6.55823352e-09 -4.89134921e-09] [-6.53528605e-09 1.79701955e-09 -4.89134921e-09] [ 4.82390760e-09 4.76121397e-09 -4.89134921e-09] [-3.74136842e-10 -3.59933521e-09 7.05514986e-09] [ 3.30418415e-09 1.47565559e-09 7.05514986e-09] [-2.93004731e-09 2.12367961e-09 7.05514986e-09] [-2.93004731e-09 -2.12367961e-09 -7.05514986e-09] [-3.74136842e-10 3.59933521e-09 -7.05514986e-09] [ 3.30418415e-09 -1.47565559e-09 -7.05514986e-09] [ 3.74136842e-10 3.59933521e-09 -7.05514986e-09] [-3.30418415e-09 -1.47565559e-09 -7.05514986e-09] [ 2.93004731e-09 -2.12367961e-09 -7.05514986e-09] [ 2.93004731e-09 2.12367961e-09 7.05514986e-09] [ 3.74136842e-10 -3.59933521e-09 7.05514986e-09] [-3.30418415e-09 1.47565559e-09 7.05514986e-09] [ 4.30930241e-09 -8.74788956e-10 -4.96894221e-09] [-1.39706174e-09 4.16935983e-09 -4.96894221e-09] [-2.91224066e-09 -3.29457088e-09 -4.96894221e-09] [-2.91224066e-09 3.29457088e-09 4.96894221e-09] [ 4.30930241e-09 8.74788956e-10 4.96894221e-09] [-1.39706174e-09 -4.16935983e-09 4.96894221e-09] [-4.30930241e-09 8.74788956e-10 4.96894221e-09] [ 1.39706174e-09 -4.16935983e-09 4.96894221e-09] [ 2.91224066e-09 3.29457088e-09 4.96894221e-09] [ 2.91224066e-09 -3.29457088e-09 -4.96894221e-09] [-4.30930241e-09 -8.74788956e-10 -4.96894221e-09] [ 1.39706174e-09 4.16935983e-09 -4.96894221e-09]] stress = [-4.05729276e-11 -4.05729276e-11 4.90569005e-11 2.85227028e-33 1.64675901e-33 -4.29935282e-27] energy per atom = -4.525041972295629 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0