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 14:41:00 -262.273691 0.537884 BFGS: 1 14:41:00 -262.329778 0.255058 BFGS: 2 14:41:00 -262.353374 0.161406 BFGS: 3 14:41:00 -262.355885 0.166557 BFGS: 4 14:41:00 -262.359001 0.170728 BFGS: 5 14:41:01 -262.360278 0.169237 BFGS: 6 14:41:01 -262.363281 0.162258 BFGS: 7 14:41:01 -262.366502 0.152360 BFGS: 8 14:41:01 -262.370466 0.138639 BFGS: 9 14:41:01 -262.374294 0.125762 BFGS: 10 14:41:01 -262.378664 0.112722 BFGS: 11 14:41:01 -262.383572 0.099765 BFGS: 12 14:41:01 -262.388348 0.088277 BFGS: 13 14:41:01 -262.392735 0.111610 BFGS: 14 14:41:01 -262.396508 0.122328 BFGS: 15 14:41:01 -262.400470 0.102616 BFGS: 16 14:41:01 -262.404820 0.107944 BFGS: 17 14:41:01 -262.409109 0.143709 BFGS: 18 14:41:01 -262.413240 0.158737 BFGS: 19 14:41:01 -262.417262 0.153750 BFGS: 20 14:41:01 -262.421290 0.133930 BFGS: 21 14:41:01 -262.425352 0.104859 BFGS: 22 14:41:01 -262.429354 0.084979 BFGS: 23 14:41:01 -262.433094 0.082884 BFGS: 24 14:41:01 -262.436261 0.084348 BFGS: 25 14:41:01 -262.438311 0.085078 BFGS: 26 14:41:01 -262.439147 0.084106 BFGS: 27 14:41:01 -262.440521 0.080246 BFGS: 28 14:41:01 -262.441557 0.075547 BFGS: 29 14:41:01 -262.443110 0.066659 BFGS: 30 14:41:01 -262.444661 0.056325 BFGS: 31 14:41:01 -262.446139 0.045777 BFGS: 32 14:41:01 -262.447440 0.045464 BFGS: 33 14:41:01 -262.448881 0.051192 BFGS: 34 14:41:01 -262.450374 0.063549 BFGS: 35 14:41:01 -262.451463 0.052136 BFGS: 36 14:41:01 -262.451958 0.029434 BFGS: 37 14:41:01 -262.452157 0.026207 BFGS: 38 14:41:01 -262.452275 0.019011 BFGS: 39 14:41:01 -262.452352 0.009014 BFGS: 40 14:41:01 -262.452388 0.004787 BFGS: 41 14:41:01 -262.452403 0.002979 BFGS: 42 14:41:01 -262.452410 0.003003 BFGS: 43 14:41:01 -262.452415 0.002711 BFGS: 44 14:41:01 -262.452420 0.002707 BFGS: 45 14:41:01 -262.452426 0.004068 BFGS: 46 14:41:01 -262.452432 0.003968 BFGS: 47 14:41:01 -262.452434 0.002086 BFGS: 48 14:41:01 -262.452434 0.000630 BFGS: 49 14:41:01 -262.452434 0.000146 BFGS: 50 14:41:01 -262.452434 0.000060 BFGS: 51 14:41:01 -262.452434 0.000035 BFGS: 52 14:41:01 -262.452434 0.000021 BFGS: 53 14:41:01 -262.452434 0.000015 BFGS: 54 14:41:01 -262.452434 0.000009 BFGS: 55 14:41:01 -262.452434 0.000005 BFGS: 56 14:41:01 -262.452434 0.000002 BFGS: 57 14:41:01 -262.452434 0.000001 BFGS: 58 14:41:01 -262.452434 0.000000 BFGS: 59 14:41:01 -262.452434 0.000000 BFGS: 60 14:41:01 -262.452434 0.000000 BFGS: 61 14:41:01 -262.452434 0.000000 BFGS: 62 14:41:01 -262.452434 0.000000 Minimization converged after 62 steps. Maximum force component: 7.0551372464052385e-09 eV/Angstrom Maximum stress component: 4.9056911993702206e-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([[10.0835980745683, -2.36335495958638e-18, 1.043903996014818e-36], [-5.04179903728415, 8.732652094127998, 6.559592556340877e-38], [6.35033621776007e-37, -2.249128070128215e-36, 15.835566471756808]]) forces = [[-1.65719923e-30 5.74070653e-31 1.08183446e-09] [ 1.16003946e-30 -1.14814131e-30 -1.08183446e-09] [ 8.28599615e-31 2.87035326e-31 -5.44648471e-09] [-9.94319538e-31 2.87035326e-31 5.44648471e-09] [-2.32332775e-09 1.34137390e-09 4.27856632e-10] [-6.81732770e-26 -2.68274780e-09 4.27856632e-10] [ 2.32332775e-09 1.34137390e-09 4.27856632e-10] [ 2.32332775e-09 -1.34137390e-09 -4.27856632e-10] [-2.32332775e-09 -1.34137390e-09 -4.27856632e-10] [ 6.81732770e-26 2.68274780e-09 -4.27856632e-10] [-1.08674045e-09 6.27429892e-10 1.30660258e-09] [-3.44674415e-27 -1.25485978e-09 1.30660258e-09] [ 1.08674045e-09 6.27429892e-10 1.30660258e-09] [ 1.08674045e-09 -6.27429892e-10 -1.30660258e-09] [-1.08674045e-09 -6.27429892e-10 -1.30660258e-09] [ 3.44674415e-27 1.25485978e-09 -1.30660258e-09] [ 3.82332588e-09 -2.20739822e-09 4.79500083e-11] [ 7.02697841e-25 4.41479645e-09 4.79500083e-11] [-3.82332588e-09 -2.20739822e-09 4.79500083e-11] [-3.82332588e-09 2.20739822e-09 -4.79500083e-11] [ 3.82332588e-09 2.20739822e-09 -4.79500083e-11] [ 1.24482772e-25 -4.41479645e-09 -4.79500083e-11] [ 6.53528870e-09 1.79700227e-09 -4.89133686e-09] [-4.82389396e-09 4.76122490e-09 -4.89133686e-09] [-1.71139474e-09 -6.55822717e-09 -4.89133686e-09] [-1.71139474e-09 6.55822717e-09 4.89133686e-09] [ 6.53528870e-09 -1.79700227e-09 4.89133686e-09] [-4.82389396e-09 -4.76122490e-09 4.89133686e-09] [-6.53528870e-09 -1.79700227e-09 4.89133686e-09] [ 4.82389396e-09 -4.76122490e-09 4.89133686e-09] [ 1.71139474e-09 6.55822717e-09 4.89133686e-09] [ 1.71139474e-09 -6.55822717e-09 -4.89133686e-09] [-6.53528870e-09 1.79700227e-09 -4.89133686e-09] [ 4.82389396e-09 4.76122490e-09 -4.89133686e-09] [-3.74065098e-10 -3.59933759e-09 7.05513725e-09] [ 3.30415033e-09 1.47571892e-09 7.05513725e-09] [-2.93008524e-09 2.12361867e-09 7.05513725e-09] [-2.93008524e-09 -2.12361867e-09 -7.05513725e-09] [-3.74065098e-10 3.59933759e-09 -7.05513725e-09] [ 3.30415033e-09 -1.47571892e-09 -7.05513725e-09] [ 3.74065098e-10 3.59933759e-09 -7.05513725e-09] [-3.30415033e-09 -1.47571892e-09 -7.05513725e-09] [ 2.93008524e-09 -2.12361867e-09 -7.05513725e-09] [ 2.93008524e-09 2.12361867e-09 7.05513725e-09] [ 3.74065098e-10 -3.59933759e-09 7.05513725e-09] [-3.30415033e-09 1.47571892e-09 7.05513725e-09] [ 4.30929891e-09 -8.74773591e-10 -4.96894712e-09] [-1.39707330e-09 4.16934912e-09 -4.96894712e-09] [-2.91222561e-09 -3.29457553e-09 -4.96894712e-09] [-2.91222561e-09 3.29457553e-09 4.96894712e-09] [ 4.30929891e-09 8.74773591e-10 4.96894712e-09] [-1.39707330e-09 -4.16934912e-09 4.96894712e-09] [-4.30929891e-09 8.74773591e-10 4.96894712e-09] [ 1.39707330e-09 -4.16934912e-09 4.96894712e-09] [ 2.91222561e-09 3.29457553e-09 4.96894712e-09] [ 2.91222561e-09 -3.29457553e-09 -4.96894712e-09] [-4.30929891e-09 -8.74773591e-10 -4.96894712e-09] [ 1.39707330e-09 4.16934912e-09 -4.96894712e-09]] stress = [-4.05723638e-11 -4.05723638e-11 4.90569120e-11 1.18844595e-34 -3.55798438e-47 6.38109579e-27] energy per atom = -4.525041972295633 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0